Running test suite all

Date: 2023-04-30 10:25:52.830551, Platform: Windows-10-10.0.19045-SP0

OVERVIEW of tests

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Index Name Execution Status
1 tstl_auto_beta_blip python OK
2 tstl_auto_beta_blip script OK
3 tstb_ep_trypse python OK
4 tstb_ep_trypse script OK
5 tst_auto_ed_toxd python OK
6 tst_auto_ed_toxd script OK
7 tstb_ep_sav_cl python OK
8 tstb_ep_sav_cl script 2 failures, 0 unknowns
9 tstb_ep_apt_br python OK
10 tstb_ep_apt_br script OK
11 tstl_auto_glykos python OK
12 tstl_auto_glykos script OK
13 tst_anisotropy_beta_blip python OK
14 tst_anisotropy_beta_blip script OK
15 tstb_ep_rusti_cu_s python 3 failures, 0 unknowns
16 tstb_ep_rusti_cu_s script 3 failures, 0 unknowns
17 tst_auto_hibcacb python OK
18 tst_auto_hibcacb script OK
19 tst_auto_overlap_shift python 1 failures, 0 unknowns
20 tst_auto_overlap_shift script 1 failures, 0 unknowns
21 tst_mr_atom python OK
22 tst_mr_atom script OK
23 tst_rnp_barnase python 6 failures, 0 unknowns
24 tst_rnp_barnase script 5 failures, 0 unknowns
25 tst_btf_beta_blip python OK
26 tst_btf_beta_blip script OK
27 tstb_ep_p9 python OK
28 tstb_ep_p9 script OK
29 tst_mr_atom_fullsearch_pdb python OK
30 tst_mr_atom_fullsearch_pdb script OK
31 tst_anisotropy_iod python OK
32 tst_anisotropy_iod script OK
33 tst_ep_atoms_iod python OK
34 tst_ep_atoms_iod script OK
35 tst_auto_overlap python OK
36 tst_auto_overlap script OK
37 tst_tncs_gideon python OK
38 tst_tncs_gideon script OK
39 tst_brf_beta_blip python OK
40 tst_brf_beta_blip script OK
41 tst_btf_toxd python OK
42 tst_btf_toxd script OK
43 tst_prune_T0283 python OK
44 tst_prune_T0283 script OK
45 tst_ptf_toxd python 1 failures, 0 unknowns
46 tst_ptf_toxd script 1 failures, 0 unknowns
47 tst_ep_partial_ix_iod python Error exit from process
48 tst_ep_partial_ix_iod script OK
49 tstl_auto_polyala_helix python 3 failures, 0 unknowns
50 tstl_auto_polyala_helix script 3 failures, 0 unknowns
51 tstb_ep_ssadins python OK
52 tstb_ep_ssadins script OK
53 tst_rnp_toxd python OK
54 tst_rnp_toxd script OK
55 tst_llg_toxd python OK
56 tst_llg_toxd script OK
57 tst_auto_beta_prune python OK
58 tst_auto_beta_prune script OK
59 tst_mr_atom_pdb python OK
60 tst_mr_atom_pdb script OK
61 tst_ptf_1bik_toxd python OK
62 tst_ptf_1bik_toxd script OK
63 tst_gyre_beta_blip python OK
64 tst_gyre_beta_blip script 'ResultGYRE' object has no attribute 'getDotRlist'
65 tst_ep_atoms_partial_iod python Error exit from process
66 tst_ep_atoms_partial_iod script OK
67 tstb_ep_sav_ca_s_cl python Error exit from process
68 tstb_ep_sav_ca_s_cl script 2 failures, 0 unknowns
69 tst_pak_toxd python OK
70 tst_pak_toxd script OK
71 tstb_ep_rusti_s python Error exit from process
72 tstb_ep_rusti_s script OK
73 tst_brf_toxd python OK
74 tst_brf_toxd script OK
75 tst_ftf_toxd python OK
76 tst_ftf_toxd script OK
77 tst_anisotropy_toxd python OK
78 tst_anisotropy_toxd script OK
79 tst_rnp_toxd_cutout_mask python OK
80 tst_rnp_toxd_cutout_mask script OK
81 tstb_ep_auto_trypse python Error exit from process
82 tstb_ep_auto_trypse script OK
83 tstl_frf_iod python OK
84 tstl_frf_iod script OK
85 tstb_ep_ybmbp python OK
86 tstb_ep_ybmbp script OK
87 tstl_fast_beta_blip python 2 failures, 0 unknowns
88 tstl_fast_beta_blip script 2 failures, 0 unknowns
89 tst_prune_nagt python OK
90 tst_prune_nagt script OK
91 tst_frf_toxd python OK
92 tst_frf_toxd script OK
93 tst_rnp_no_bref_toxd python OK
94 tst_rnp_no_bref_toxd script OK
95 tst_ep_partial_iod python Error exit from process
96 tst_ep_partial_iod script OK
97 tst_auto_toxd python OK
98 tst_auto_toxd script OK
99 tst_sceds python OK
100 tst_sceds script OK

All tests status: ERROR

Test suite all finished

Test 1: tstl_auto_beta_blip - python

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 75.110)
CellAxis(value = 75.110)
CellAxis(value = 133.310)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 120.00)
CellAxis(value = 75.110)
CellAxis(value = 75.110)
CellAxis(value = 133.310)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 120.00)
 OK

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solutions

Name Previous version This version Status
SOLUTION_ANNOTATIONS
Text(value = RFZ=10.3 TFZ=19.2 PAK=0 LLG=457 TFZ==23.7 RFZ=7.2 TFZ=26.8 PAK=0 LLG=1038 TFZ==30.0 LLG=1054 TFZ==30.2)
Text(value = RFZ=10.3 TFZ=19.2 PAK=0 LLG=457 TFZ==23.7 RFZ=7.2 TFZ=26.8 PAK=0 LLG=1038 TFZ==30.0 LLG=1054 TFZ==30.2)
 OK
SOLUTION_COUNT Integer(value = 1) Integer(value = 1) OK
SOLUTIONS
Solution(
  Molecule(
    ensemble = beta,
    rotation = ( 200.92, 41.27, 183.90 ),
    translation = ( -0.49561, -0.15817, -0.28090 )
    )
,
  Molecule(
    ensemble = blip,
    rotation = ( 43.88, 80.98, 117.29 ),
    translation = ( -0.12351, 0.29366, -0.09240 )
    )

)
Solution(
  Molecule(
    ensemble = beta,
    rotation = ( 200.92, 41.27, 183.90 ),
    translation = ( -0.49561, -0.15817, -0.28090 )
    )
,
  Molecule(
    ensemble = blip,
    rotation = ( 43.88, 80.98, 117.29 ),
    translation = ( -0.12351, 0.29366, -0.09240 )
    )

)
 OK
BFACTOR
Bfactor(value = 5.641)
Bfactor(value = 10.786)
Bfactor(value = 5.641)
Bfactor(value = 10.786)
 OK

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auto_pak_rnp_function

Name Previous version This version Status
SOLUTION_SCORES
LLGScore(value = 1053.55)
LLGScore(value = 1053.55)
 OK

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vrms_refinement

Name Previous version This version Status
VRMS_RMS
VRMS(value = 0.676)
VRMS(value = 0.809)
VRMS(value = 0.676)
VRMS(value = 0.809)
 OK
VRMS_ENSEMBLE
Text(value = beta)
Text(value = blip)
Text(value = beta)
Text(value = blip)
 OK

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Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

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OK

Test 2: tstl_auto_beta_blip - script

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 75.110)
CellAxis(value = 75.110)
CellAxis(value = 133.310)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 120.00)
CellAxis(value = 75.110)
CellAxis(value = 75.110)
CellAxis(value = 133.310)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 120.00)
 OK

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solutions

Name Previous version This version Status
SOLUTION_ANNOTATIONS
Text(value = RFZ=10.3 TFZ=19.2 PAK=0 LLG=457 TFZ==23.7 RFZ=7.2 TFZ=26.8 PAK=0 LLG=1038 TFZ==30.0 LLG=1054 TFZ==30.2)
Text(value = RFZ=10.3 TFZ=19.2 PAK=0 LLG=457 TFZ==23.7 RFZ=7.2 TFZ=26.8 PAK=0 LLG=1038 TFZ==30.0 LLG=1054 TFZ==30.2)
 OK
SOLUTION_COUNT Integer(value = 1) Integer(value = 1) OK
SOLUTIONS
Solution(
  Molecule(
    ensemble = beta,
    rotation = ( 200.92, 41.27, 183.90 ),
    translation = ( -0.49561, -0.15817, -0.28090 )
    )
,
  Molecule(
    ensemble = blip,
    rotation = ( 43.88, 80.98, 117.29 ),
    translation = ( -0.12351, 0.29366, -0.09240 )
    )

)
Solution(
  Molecule(
    ensemble = beta,
    rotation = ( 200.92, 41.27, 183.90 ),
    translation = ( -0.49561, -0.15817, -0.28090 )
    )
,
  Molecule(
    ensemble = blip,
    rotation = ( 43.88, 80.98, 117.29 ),
    translation = ( -0.12351, 0.29366, -0.09240 )
    )

)
 OK
BFACTOR
Bfactor(value = 5.641)
Bfactor(value = 10.786)
Bfactor(value = 5.641)
Bfactor(value = 10.786)
 OK

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auto_pak_rnp_function

Name Previous version This version Status
SOLUTION_SCORES
LLGScore(value = 1053.55)
LLGScore(value = 1053.50)
 OK

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vrms_refinement

Name Previous version This version Status
VRMS_RMS
VRMS(value = 0.676)
VRMS(value = 0.809)
VRMS(value = 0.675)
VRMS(value = 0.811)
 OK
VRMS_ENSEMBLE
Text(value = beta)
Text(value = blip)
Text(value = beta)
Text(value = blip)
 OK

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Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

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OK

Test 3: tstb_ep_trypse - python

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

sad_specific_statistics

Name Previous version This version Status
F_ELEM
Text(value = SE)
Text(value = SE)
 OK
F_PRIME
ScatteringFactor(value = -8.00)
ScatteringFactor(value = -8.00)
 OK
F_DOUBLEPRIME
ScatteringFactor(value = 5.81)
ScatteringFactor(value = 5.81)
 OK

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ep_dataset_statistics

Name Previous version This version Status
MILLER_SIZE Integer(value = 6485) Integer(value = 6485) OK

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ep_phasing_statistics

Name Previous version This version Status
ATOMS_COUNT Integer(value = 1) Integer(value = 1) OK
LLG SAD_LLG(value = -563.4) SAD_LLG(value = -563.4) OK
ATOMS AtomSet(
  Atom SE(
    coords = ( 0.57624, 0.04815, 0.48168 ),
    occ = 1.469,
    uiso = 0.1781
    )

)		 AtomSet(
  Atom SE(
    coords = ( 0.57624, 0.04815, 0.48168 ),
    occ = 1.469,
    uiso = 0.1781
    )

)		 OK

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Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

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OK

Test 4: tstb_ep_trypse - script

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

sad_specific_statistics

Name Previous version This version Status
F_ELEM
Text(value = SE)
Text(value = SE)
 OK
F_PRIME
ScatteringFactor(value = -8.00)
ScatteringFactor(value = -8.00)
 OK
F_DOUBLEPRIME
ScatteringFactor(value = 5.81)
ScatteringFactor(value = 5.81)
 OK

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ep_dataset_statistics

Name Previous version This version Status
MILLER_SIZE Integer(value = 6485) Integer(value = 6485) OK

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ep_phasing_statistics

Name Previous version This version Status
ATOMS_COUNT Integer(value = 1) Integer(value = 1) OK
LLG SAD_LLG(value = -563.4) SAD_LLG(value = -563.4) OK
ATOMS AtomSet(
  Atom SE(
    coords = ( 0.57624, 0.04815, 0.48168 ),
    occ = 1.469,
    uiso = 0.1781
    )

)		 AtomSet(
  Atom SE(
    coords = ( 0.57620, 0.04820, 0.48170 ),
    occ = 1.470,
    uiso = 0.1781
    )

)		 OK

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Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

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OK

Test 5: tst_auto_ed_toxd - python

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 73.582)
CellAxis(value = 38.733)
CellAxis(value = 23.189)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAxis(value = 73.582)
CellAxis(value = 38.733)
CellAxis(value = 23.189)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
 OK

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solutions

Name Previous version This version Status
SOLUTION_ANNOTATIONS
Text(value = RFZ=5.3 TFZ=6.7 PAK=0 LLG=68 TFZ==6.4 LLG=68 TFZ==6.4 PAK=0 LLG=68 TFZ==6.4)
Text(value = RFZ=5.3 TFZ=6.7 PAK=0 LLG=68 TFZ==6.4 LLG=68 TFZ==6.4 PAK=0 LLG=68 TFZ==6.4)
 OK
SOLUTION_COUNT Integer(value = 1) Integer(value = 1) OK
SOLUTIONS
Solution(
  Molecule(
    ensemble = toxd_ed,
    rotation = ( 22.65, 0.98, 336.80 ),
    translation = ( -0.00275, -0.00272, 0.01340 )
    )

)
Solution(
  Molecule(
    ensemble = toxd_ed,
    rotation = ( 22.69, 0.98, 336.76 ),
    translation = ( -0.00275, -0.00274, 0.01341 )
    )

)
 OK
BFACTOR
Bfactor(value = 0.100)
Bfactor(value = 0.103)
 OK

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auto_pak_rnp_function

Name Previous version This version Status
SOLUTION_SCORES
LLGScore(value = 68.39)
LLGScore(value = 68.39)
 OK

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vrms_refinement

Name Previous version This version Status
VRMS_RMS
VRMS(value = 0.804)
VRMS(value = 0.804)
 OK
VRMS_ENSEMBLE
Text(value = toxd_ed)
Text(value = toxd_ed)
 OK

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Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

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OK

Test 6: tst_auto_ed_toxd - script

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 73.582)
CellAxis(value = 38.733)
CellAxis(value = 23.189)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAxis(value = 73.580)
CellAxis(value = 38.730)
CellAxis(value = 23.190)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
 OK

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solutions

Name Previous version This version Status
SOLUTION_ANNOTATIONS
Text(value = RFZ=5.3 TFZ=6.7 PAK=0 LLG=68 TFZ==6.4 LLG=68 TFZ==6.4 PAK=0 LLG=68 TFZ==6.4)
Text(value = RFZ=5.3 TFZ=6.7 PAK=0 LLG=68 TFZ==6.4 LLG=68 TFZ==6.4 PAK=0 LLG=68 TFZ==6.4)
 OK
SOLUTION_COUNT Integer(value = 1) Integer(value = 1) OK
SOLUTIONS
Solution(
  Molecule(
    ensemble = toxd_ed,
    rotation = ( 22.65, 0.98, 336.80 ),
    translation = ( -0.00275, -0.00272, 0.01340 )
    )

)
Solution(
  Molecule(
    ensemble = toxd_ed,
    rotation = ( 22.69, 0.98, 336.76 ),
    translation = ( -0.00275, -0.00274, 0.01341 )
    )

)
 OK
BFACTOR
Bfactor(value = 0.100)
Bfactor(value = 0.103)
 OK

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auto_pak_rnp_function

Name Previous version This version Status
SOLUTION_SCORES
LLGScore(value = 68.39)
LLGScore(value = 68.40)
 OK

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vrms_refinement

Name Previous version This version Status
VRMS_RMS
VRMS(value = 0.804)
VRMS(value = 0.804)
 OK
VRMS_ENSEMBLE
Text(value = toxd_ed)
Text(value = toxd_ed)
 OK

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Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

Back to test

OK

Test 7: tstb_ep_sav_cl - python

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

sad_specific_statistics

Name Previous version This version Status
F_ELEM
Text(value = CA)
Text(value = CL)
Text(value = CA)
Text(value = CL)
 OK
F_PRIME
ScatteringFactor(value = 0.34)
ScatteringFactor(value = 0.35)
ScatteringFactor(value = 0.34)
ScatteringFactor(value = 0.35)
 OK
F_DOUBLEPRIME
ScatteringFactor(value = 1.29)
ScatteringFactor(value = 0.70)
ScatteringFactor(value = 1.29)
ScatteringFactor(value = 0.70)
 OK

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ep_dataset_statistics

Name Previous version This version Status
MILLER_SIZE Integer(value = 10052) Integer(value = 10052) OK

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ep_phasing_statistics

Name Previous version This version Status
ATOMS_COUNT Integer(value = 14) Integer(value = 14) OK
LLG SAD_LLG(value = -917.1) SAD_LLG(value = -917.1) OK
ATOMS AtomSet(
  Atom CA(
    coords = ( 0.73955, 0.09388, 0.17220 ),
    occ = 1.107,
    uiso = 0.0474
    )
,
  Atom CA(
    coords = ( 0.35518, 0.14031, 0.67646 ),
    occ = 0.985,
    uiso = 0.0618
    )
,
  Atom CA(
    coords = ( 0.23980, 0.16242, 0.22280 ),
    occ = 0.530,
    uiso = 0.0796
    )
,
  Atom CL(
    coords = ( 0.18577, -0.00571, 0.55661 ),
    occ = 1.264,
    uiso = 0.1313
    )
,
  Atom CL(
    coords = ( 0.00658, 0.61616, 0.01782 ),
    occ = 0.868,
    uiso = 0.0369
    )
,
  Atom CL(
    coords = ( 0.08991, 0.37927, 0.46126 ),
    occ = 0.775,
    uiso = 0.0229
    )
,
  Atom CL(
    coords = ( 0.00436, 0.30814, 0.11503 ),
    occ = 0.636,
    uiso = 0.0468
    )
,
  Atom CL(
    coords = ( 0.24685, 0.11433, 0.49388 ),
    occ = 0.695,
    uiso = 0.0267
    )
,
  Atom CL(
    coords = ( 0.14146, 0.51617, 0.04933 ),
    occ = 0.421,
    uiso = 0.0518
    )
,
  Atom CL(
    coords = ( 0.09884, 0.24917, 0.75199 ),
    occ = 0.668,
    uiso = 0.0505
    )
,
  Atom CL(
    coords = ( 0.01975, 0.25232, 0.43926 ),
    occ = 0.500,
    uiso = 0.0013
    )
,
  Atom CL(
    coords = ( 0.21405, 0.20423, 0.10383 ),
    occ = 0.405,
    uiso = 0.0172
    )
,
  Atom CL(
    coords = ( 0.04078, 0.50385, 0.18385 ),
    occ = 0.411,
    uiso = 0.0686
    )
,
  Atom CL(
    coords = ( 0.18389, 0.59885, 0.52065 ),
    occ = 0.314,
    uiso = 0.0085
    )

)		 AtomSet(
  Atom CA(
    coords = ( 0.73955, 0.09388, 0.17220 ),
    occ = 1.107,
    uiso = 0.0474
    )
,
  Atom CA(
    coords = ( 0.35518, 0.14031, 0.67646 ),
    occ = 0.985,
    uiso = 0.0618
    )
,
  Atom CA(
    coords = ( 0.23980, 0.16242, 0.22280 ),
    occ = 0.530,
    uiso = 0.0796
    )
,
  Atom CL(
    coords = ( 0.18577, -0.00571, 0.55661 ),
    occ = 1.264,
    uiso = 0.1313
    )
,
  Atom CL(
    coords = ( 0.00658, 0.61616, 0.01782 ),
    occ = 0.868,
    uiso = 0.0369
    )
,
  Atom CL(
    coords = ( 0.08991, 0.37927, 0.46126 ),
    occ = 0.775,
    uiso = 0.0229
    )
,
  Atom CL(
    coords = ( 0.00436, 0.30814, 0.11503 ),
    occ = 0.636,
    uiso = 0.0468
    )
,
  Atom CL(
    coords = ( 0.24685, 0.11433, 0.49388 ),
    occ = 0.695,
    uiso = 0.0267
    )
,
  Atom CL(
    coords = ( 0.14146, 0.51617, 0.04933 ),
    occ = 0.421,
    uiso = 0.0518
    )
,
  Atom CL(
    coords = ( 0.09884, 0.24917, 0.75199 ),
    occ = 0.668,
    uiso = 0.0505
    )
,
  Atom CL(
    coords = ( 0.01975, 0.25232, 0.43926 ),
    occ = 0.500,
    uiso = 0.0013
    )
,
  Atom CL(
    coords = ( 0.21405, 0.20423, 0.10383 ),
    occ = 0.405,
    uiso = 0.0172
    )
,
  Atom CL(
    coords = ( 0.04078, 0.50385, 0.18385 ),
    occ = 0.411,
    uiso = 0.0686
    )
,
  Atom CL(
    coords = ( 0.18389, 0.59885, 0.52065 ),
    occ = 0.314,
    uiso = 0.0085
    )

)		 OK

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Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

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OK

Test 8: tstb_ep_sav_cl - script

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

sad_specific_statistics

Name Previous version This version Status
F_ELEM
Text(value = CA)
Text(value = CL)
Text(value = CL)
Text(value = CA)
 element 0: CA different from CL
F_PRIME
ScatteringFactor(value = 0.34)
ScatteringFactor(value = 0.35)
ScatteringFactor(value = 0.35)
ScatteringFactor(value = 0.34)
 OK
F_DOUBLEPRIME
ScatteringFactor(value = 1.29)
ScatteringFactor(value = 0.70)
ScatteringFactor(value = 0.70)
ScatteringFactor(value = 1.29)
 element 0: 1.2873460054397583 outside tolerance (0.05) of 0.7

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ep_dataset_statistics

Name Previous version This version Status
MILLER_SIZE Integer(value = 10052) Integer(value = 10052) OK

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ep_phasing_statistics

Name Previous version This version Status
ATOMS_COUNT Integer(value = 14) Integer(value = 14) OK
LLG SAD_LLG(value = -917.1) SAD_LLG(value = -917.1) OK
ATOMS AtomSet(
  Atom CA(
    coords = ( 0.73955, 0.09388, 0.17220 ),
    occ = 1.107,
    uiso = 0.0474
    )
,
  Atom CA(
    coords = ( 0.35518, 0.14031, 0.67646 ),
    occ = 0.985,
    uiso = 0.0618
    )
,
  Atom CA(
    coords = ( 0.23980, 0.16242, 0.22280 ),
    occ = 0.530,
    uiso = 0.0796
    )
,
  Atom CL(
    coords = ( 0.18577, -0.00571, 0.55661 ),
    occ = 1.264,
    uiso = 0.1313
    )
,
  Atom CL(
    coords = ( 0.00658, 0.61616, 0.01782 ),
    occ = 0.868,
    uiso = 0.0369
    )
,
  Atom CL(
    coords = ( 0.08991, 0.37927, 0.46126 ),
    occ = 0.775,
    uiso = 0.0229
    )
,
  Atom CL(
    coords = ( 0.00436, 0.30814, 0.11503 ),
    occ = 0.636,
    uiso = 0.0468
    )
,
  Atom CL(
    coords = ( 0.24685, 0.11433, 0.49388 ),
    occ = 0.695,
    uiso = 0.0267
    )
,
  Atom CL(
    coords = ( 0.14146, 0.51617, 0.04933 ),
    occ = 0.421,
    uiso = 0.0518
    )
,
  Atom CL(
    coords = ( 0.09884, 0.24917, 0.75199 ),
    occ = 0.668,
    uiso = 0.0505
    )
,
  Atom CL(
    coords = ( 0.01975, 0.25232, 0.43926 ),
    occ = 0.500,
    uiso = 0.0013
    )
,
  Atom CL(
    coords = ( 0.21405, 0.20423, 0.10383 ),
    occ = 0.405,
    uiso = 0.0172
    )
,
  Atom CL(
    coords = ( 0.04078, 0.50385, 0.18385 ),
    occ = 0.411,
    uiso = 0.0686
    )
,
  Atom CL(
    coords = ( 0.18389, 0.59885, 0.52065 ),
    occ = 0.314,
    uiso = 0.0085
    )

)		 AtomSet(
  Atom CA(
    coords = ( 0.73950, 0.09390, 0.17220 ),
    occ = 1.110,
    uiso = 0.0474
    )
,
  Atom CA(
    coords = ( 0.35520, 0.14030, 0.67650 ),
    occ = 0.980,
    uiso = 0.0618
    )
,
  Atom CA(
    coords = ( 0.23980, 0.16240, 0.22280 ),
    occ = 0.530,
    uiso = 0.0795
    )
,
  Atom CL(
    coords = ( 0.18580, -0.00570, 0.55660 ),
    occ = 1.260,
    uiso = 0.1312
    )
,
  Atom CL(
    coords = ( 0.00660, 0.61620, 0.01780 ),
    occ = 0.870,
    uiso = 0.0370
    )
,
  Atom CL(
    coords = ( 0.08990, 0.37930, 0.46130 ),
    occ = 0.780,
    uiso = 0.0229
    )
,
  Atom CL(
    coords = ( 0.00440, 0.30810, 0.11500 ),
    occ = 0.640,
    uiso = 0.0469
    )
,
  Atom CL(
    coords = ( 0.24690, 0.11430, 0.49390 ),
    occ = 0.690,
    uiso = 0.0267
    )
,
  Atom CL(
    coords = ( 0.14150, 0.51620, 0.04930 ),
    occ = 0.420,
    uiso = 0.0518
    )
,
  Atom CL(
    coords = ( 0.09880, 0.24920, 0.75200 ),
    occ = 0.670,
    uiso = 0.0505
    )
,
  Atom CL(
    coords = ( 0.01970, 0.25230, 0.43930 ),
    occ = 0.500,
    uiso = 0.0013
    )
,
  Atom CL(
    coords = ( 0.21410, 0.20420, 0.10380 ),
    occ = 0.400,
    uiso = 0.0172
    )
,
  Atom CL(
    coords = ( 0.04080, 0.50390, 0.18380 ),
    occ = 0.410,
    uiso = 0.0686
    )
,
  Atom CL(
    coords = ( 0.18390, 0.59890, 0.52070 ),
    occ = 0.310,
    uiso = 0.0085
    )

)		 OK

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Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 2, unknowns: 0, disabled: 0 sections, 0 tests

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ERROR: incorrect results

Test 9: tstb_ep_apt_br - python

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

sad_specific_statistics

Name Previous version This version Status
F_ELEM
Text(value = BR)
Text(value = BR)
 OK
F_PRIME
ScatteringFactor(value = -7.00)
ScatteringFactor(value = -7.00)
 OK
F_DOUBLEPRIME
ScatteringFactor(value = 3.83)
ScatteringFactor(value = 3.83)
 OK

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ep_dataset_statistics

Name Previous version This version Status
MILLER_SIZE Integer(value = 17071) Integer(value = 17071) OK

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ep_phasing_statistics

Name Previous version This version Status
ATOMS_COUNT Integer(value = 32) Integer(value = 32) OK
LLG SAD_LLG(value = -1785.2) SAD_LLG(value = -1785.2) OK
ATOMS AtomSet(
  Atom BR(
    coords = ( 0.07344, 0.00013, 0.11700 ),
    occ = 1.112,
    uiso = 0.1126
    )
,
  Atom BR(
    coords = ( 0.32887, 0.10107, 0.37326 ),
    occ = 1.049,
    uiso = 0.0931
    )
,
  Atom BR(
    coords = ( 0.04493, 0.73904, 0.33500 ),
    occ = 0.862,
    uiso = 0.1300
    )
,
  Atom BR(
    coords = ( 0.22629, 0.36041, 0.49863 ),
    occ = 0.820,
    uiso = 0.1573
    )
,
  Atom BR(
    coords = ( 0.18163, 0.68051, 0.17150 ),
    occ = 0.825,
    uiso = 0.2195
    )
,
  Atom BR(
    coords = ( 0.19429, 0.39204, 0.04655 ),
    occ = 0.479,
    uiso = 0.0635
    )
,
  Atom BR(
    coords = ( 0.38817, 0.41948, 0.36540 ),
    occ = 0.737,
    uiso = 0.2053
    )
,
  Atom BR(
    coords = ( 0.13875, 0.05609, 0.12311 ),
    occ = 0.628,
    uiso = 0.1562
    )
,
  Atom BR(
    coords = ( 0.50113, 0.70780, 0.35992 ),
    occ = 0.580,
    uiso = 0.1745
    )
,
  Atom BR(
    coords = ( 0.32054, 0.98717, 0.71909 ),
    occ = 0.367,
    uiso = 0.1598
    )
,
  Atom BR(
    coords = ( 0.32417, 0.04285, 0.30956 ),
    occ = 0.532,
    uiso = 0.1005
    )
,
  Atom BR(
    coords = ( 0.45394, 0.07144, 0.87581 ),
    occ = 0.509,
    uiso = 0.1478
    )
,
  Atom BR(
    coords = ( 0.43981, 0.79879, 0.00767 ),
    occ = 0.432,
    uiso = 0.1383
    )
,
  Atom BR(
    coords = ( -0.42530, -0.97215, -0.00341 ),
    occ = 0.406,
    uiso = 0.1060
    )
,
  Atom BR(
    coords = ( -0.10598, -0.83713, -0.78046 ),
    occ = 0.381,
    uiso = 0.1769
    )
,
  Atom BR(
    coords = ( -0.26917, -0.88741, -0.87121 ),
    occ = 0.361,
    uiso = 0.0957
    )
,
  Atom BR(
    coords = ( -0.47261, -0.09681, -0.00320 ),
    occ = 0.382,
    uiso = 0.1439
    )
,
  Atom BR(
    coords = ( -0.22513, -0.56172, -0.55369 ),
    occ = 0.314,
    uiso = 0.1389
    )
,
  Atom BR(
    coords = ( -0.38259, -0.69678, -0.45095 ),
    occ = 0.282,
    uiso = 0.0858
    )
,
  Atom BR(
    coords = ( -0.45785, -0.30362, -0.91889 ),
    occ = 0.267,
    uiso = 0.1114
    )
,
  Atom BR(
    coords = ( -0.34239, -0.78218, -0.46340 ),
    occ = 0.272,
    uiso = 0.1499
    )
,
  Atom BR(
    coords = ( -0.39703, -0.60052, -0.80561 ),
    occ = 0.273,
    uiso = 0.1341
    )
,
  Atom BR(
    coords = ( -0.33415, -0.46106, -0.75117 ),
    occ = 0.238,
    uiso = 0.1112
    )
,
  Atom BR(
    coords = ( -0.39565, -0.97461, -0.73071 ),
    occ = 0.231,
    uiso = 0.1156
    )
,
  Atom BR(
    coords = ( -0.50026, -0.13990, -0.98706 ),
    occ = 0.177,
    uiso = 0.0626
    )
,
  Atom BR(
    coords = ( -0.22858, -0.09726, -0.66829 ),
    occ = 0.226,
    uiso = 0.1230
    )
,
  Atom BR(
    coords = ( -0.07595, -0.67708, -0.31818 ),
    occ = 0.221,
    uiso = 0.1290
    )
,
  Atom BR(
    coords = ( -0.40128, -0.46439, -0.16781 ),
    occ = 0.221,
    uiso = 0.1476
    )
,
  Atom BR(
    coords = ( -0.19228, -0.10247, -0.07821 ),
    occ = 0.310,
    uiso = 0.0856
    )
,
  Atom BR(
    coords = ( -0.47085, -0.92646, -0.43758 ),
    occ = 0.205,
    uiso = 0.1316
    )
,
  Atom BR(
    coords = ( -0.17814, -0.42473, -0.84250 ),
    occ = 0.192,
    uiso = 0.1014
    )
,
  Atom BR(
    coords = ( -0.39844, -0.69891, -0.38757 ),
    occ = 0.202,
    uiso = 0.1375
    )

)		 AtomSet(
  Atom BR(
    coords = ( 0.07344, 0.00013, 0.11700 ),
    occ = 1.112,
    uiso = 0.1126
    )
,
  Atom BR(
    coords = ( 0.32887, 0.10107, 0.37326 ),
    occ = 1.049,
    uiso = 0.0931
    )
,
  Atom BR(
    coords = ( 0.04493, 0.73904, 0.33500 ),
    occ = 0.862,
    uiso = 0.1300
    )
,
  Atom BR(
    coords = ( 0.22629, 0.36041, 0.49863 ),
    occ = 0.820,
    uiso = 0.1573
    )
,
  Atom BR(
    coords = ( 0.18163, 0.68051, 0.17150 ),
    occ = 0.825,
    uiso = 0.2195
    )
,
  Atom BR(
    coords = ( 0.19429, 0.39204, 0.04655 ),
    occ = 0.479,
    uiso = 0.0635
    )
,
  Atom BR(
    coords = ( 0.38817, 0.41948, 0.36540 ),
    occ = 0.737,
    uiso = 0.2053
    )
,
  Atom BR(
    coords = ( 0.13875, 0.05609, 0.12311 ),
    occ = 0.628,
    uiso = 0.1562
    )
,
  Atom BR(
    coords = ( 0.50113, 0.70780, 0.35992 ),
    occ = 0.580,
    uiso = 0.1745
    )
,
  Atom BR(
    coords = ( 0.32054, 0.98717, 0.71909 ),
    occ = 0.367,
    uiso = 0.1598
    )
,
  Atom BR(
    coords = ( 0.32417, 0.04285, 0.30956 ),
    occ = 0.532,
    uiso = 0.1005
    )
,
  Atom BR(
    coords = ( 0.45394, 0.07144, 0.87581 ),
    occ = 0.509,
    uiso = 0.1478
    )
,
  Atom BR(
    coords = ( 0.43981, 0.79879, 0.00767 ),
    occ = 0.432,
    uiso = 0.1383
    )
,
  Atom BR(
    coords = ( -0.42530, -0.97215, -0.00341 ),
    occ = 0.406,
    uiso = 0.1060
    )
,
  Atom BR(
    coords = ( -0.10598, -0.83713, -0.78046 ),
    occ = 0.381,
    uiso = 0.1769
    )
,
  Atom BR(
    coords = ( -0.26917, -0.88741, -0.87121 ),
    occ = 0.361,
    uiso = 0.0957
    )
,
  Atom BR(
    coords = ( -0.47261, -0.09681, -0.00320 ),
    occ = 0.382,
    uiso = 0.1439
    )
,
  Atom BR(
    coords = ( -0.22513, -0.56172, -0.55369 ),
    occ = 0.314,
    uiso = 0.1389
    )
,
  Atom BR(
    coords = ( -0.38259, -0.69678, -0.45095 ),
    occ = 0.282,
    uiso = 0.0858
    )
,
  Atom BR(
    coords = ( -0.45785, -0.30362, -0.91889 ),
    occ = 0.267,
    uiso = 0.1114
    )
,
  Atom BR(
    coords = ( -0.34239, -0.78218, -0.46340 ),
    occ = 0.272,
    uiso = 0.1499
    )
,
  Atom BR(
    coords = ( -0.39703, -0.60052, -0.80561 ),
    occ = 0.273,
    uiso = 0.1341
    )
,
  Atom BR(
    coords = ( -0.33415, -0.46106, -0.75117 ),
    occ = 0.238,
    uiso = 0.1112
    )
,
  Atom BR(
    coords = ( -0.39565, -0.97461, -0.73071 ),
    occ = 0.231,
    uiso = 0.1156
    )
,
  Atom BR(
    coords = ( -0.50026, -0.13990, -0.98706 ),
    occ = 0.177,
    uiso = 0.0626
    )
,
  Atom BR(
    coords = ( -0.22858, -0.09726, -0.66829 ),
    occ = 0.226,
    uiso = 0.1230
    )
,
  Atom BR(
    coords = ( -0.07595, -0.67708, -0.31818 ),
    occ = 0.221,
    uiso = 0.1290
    )
,
  Atom BR(
    coords = ( -0.40128, -0.46439, -0.16781 ),
    occ = 0.221,
    uiso = 0.1476
    )
,
  Atom BR(
    coords = ( -0.19228, -0.10247, -0.07821 ),
    occ = 0.310,
    uiso = 0.0856
    )
,
  Atom BR(
    coords = ( -0.47085, -0.92646, -0.43758 ),
    occ = 0.205,
    uiso = 0.1316
    )
,
  Atom BR(
    coords = ( -0.17814, -0.42473, -0.84250 ),
    occ = 0.192,
    uiso = 0.1014
    )
,
  Atom BR(
    coords = ( -0.39844, -0.69891, -0.38757 ),
    occ = 0.202,
    uiso = 0.1375
    )

)		 OK

Back to comparisons

Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

Back to test

OK

Test 10: tstb_ep_apt_br - script

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

sad_specific_statistics

Name Previous version This version Status
F_ELEM
Text(value = BR)
Text(value = BR)
 OK
F_PRIME
ScatteringFactor(value = -7.00)
ScatteringFactor(value = -7.00)
 OK
F_DOUBLEPRIME
ScatteringFactor(value = 3.83)
ScatteringFactor(value = 3.83)
 OK

Back to comparisons

ep_dataset_statistics

Name Previous version This version Status
MILLER_SIZE Integer(value = 17071) Integer(value = 17071) OK

Back to comparisons

ep_phasing_statistics

Name Previous version This version Status
ATOMS_COUNT Integer(value = 32) Integer(value = 32) OK
LLG SAD_LLG(value = -1785.2) SAD_LLG(value = -1785.2) OK
ATOMS AtomSet(
  Atom BR(
    coords = ( 0.07344, 0.00013, 0.11700 ),
    occ = 1.112,
    uiso = 0.1126
    )
,
  Atom BR(
    coords = ( 0.32887, 0.10107, 0.37326 ),
    occ = 1.049,
    uiso = 0.0931
    )
,
  Atom BR(
    coords = ( 0.04493, 0.73904, 0.33500 ),
    occ = 0.862,
    uiso = 0.1300
    )
,
  Atom BR(
    coords = ( 0.22629, 0.36041, 0.49863 ),
    occ = 0.820,
    uiso = 0.1573
    )
,
  Atom BR(
    coords = ( 0.18163, 0.68051, 0.17150 ),
    occ = 0.825,
    uiso = 0.2195
    )
,
  Atom BR(
    coords = ( 0.19429, 0.39204, 0.04655 ),
    occ = 0.479,
    uiso = 0.0635
    )
,
  Atom BR(
    coords = ( 0.38817, 0.41948, 0.36540 ),
    occ = 0.737,
    uiso = 0.2053
    )
,
  Atom BR(
    coords = ( 0.13875, 0.05609, 0.12311 ),
    occ = 0.628,
    uiso = 0.1562
    )
,
  Atom BR(
    coords = ( 0.50113, 0.70780, 0.35992 ),
    occ = 0.580,
    uiso = 0.1745
    )
,
  Atom BR(
    coords = ( 0.32054, 0.98717, 0.71909 ),
    occ = 0.367,
    uiso = 0.1598
    )
,
  Atom BR(
    coords = ( 0.32417, 0.04285, 0.30956 ),
    occ = 0.532,
    uiso = 0.1005
    )
,
  Atom BR(
    coords = ( 0.45394, 0.07144, 0.87581 ),
    occ = 0.509,
    uiso = 0.1478
    )
,
  Atom BR(
    coords = ( 0.43981, 0.79879, 0.00767 ),
    occ = 0.432,
    uiso = 0.1383
    )
,
  Atom BR(
    coords = ( -0.42530, -0.97215, -0.00341 ),
    occ = 0.406,
    uiso = 0.1060
    )
,
  Atom BR(
    coords = ( -0.10598, -0.83713, -0.78046 ),
    occ = 0.381,
    uiso = 0.1769
    )
,
  Atom BR(
    coords = ( -0.26917, -0.88741, -0.87121 ),
    occ = 0.361,
    uiso = 0.0957
    )
,
  Atom BR(
    coords = ( -0.47261, -0.09681, -0.00320 ),
    occ = 0.382,
    uiso = 0.1439
    )
,
  Atom BR(
    coords = ( -0.22513, -0.56172, -0.55369 ),
    occ = 0.314,
    uiso = 0.1389
    )
,
  Atom BR(
    coords = ( -0.38259, -0.69678, -0.45095 ),
    occ = 0.282,
    uiso = 0.0858
    )
,
  Atom BR(
    coords = ( -0.45785, -0.30362, -0.91889 ),
    occ = 0.267,
    uiso = 0.1114
    )
,
  Atom BR(
    coords = ( -0.34239, -0.78218, -0.46340 ),
    occ = 0.272,
    uiso = 0.1499
    )
,
  Atom BR(
    coords = ( -0.39703, -0.60052, -0.80561 ),
    occ = 0.273,
    uiso = 0.1341
    )
,
  Atom BR(
    coords = ( -0.33415, -0.46106, -0.75117 ),
    occ = 0.238,
    uiso = 0.1112
    )
,
  Atom BR(
    coords = ( -0.39565, -0.97461, -0.73071 ),
    occ = 0.231,
    uiso = 0.1156
    )
,
  Atom BR(
    coords = ( -0.50026, -0.13990, -0.98706 ),
    occ = 0.177,
    uiso = 0.0626
    )
,
  Atom BR(
    coords = ( -0.22858, -0.09726, -0.66829 ),
    occ = 0.226,
    uiso = 0.1230
    )
,
  Atom BR(
    coords = ( -0.07595, -0.67708, -0.31818 ),
    occ = 0.221,
    uiso = 0.1290
    )
,
  Atom BR(
    coords = ( -0.40128, -0.46439, -0.16781 ),
    occ = 0.221,
    uiso = 0.1476
    )
,
  Atom BR(
    coords = ( -0.19228, -0.10247, -0.07821 ),
    occ = 0.310,
    uiso = 0.0856
    )
,
  Atom BR(
    coords = ( -0.47085, -0.92646, -0.43758 ),
    occ = 0.205,
    uiso = 0.1316
    )
,
  Atom BR(
    coords = ( -0.17814, -0.42473, -0.84250 ),
    occ = 0.192,
    uiso = 0.1014
    )
,
  Atom BR(
    coords = ( -0.39844, -0.69891, -0.38757 ),
    occ = 0.202,
    uiso = 0.1375
    )

)		 AtomSet(
  Atom BR(
    coords = ( -0.07340, -0.00010, -0.11700 ),
    occ = 1.110,
    uiso = 0.1126
    )
,
  Atom BR(
    coords = ( -0.32890, -0.10110, -0.37330 ),
    occ = 1.050,
    uiso = 0.0931
    )
,
  Atom BR(
    coords = ( -0.04490, -0.73900, -0.33500 ),
    occ = 0.860,
    uiso = 0.1301
    )
,
  Atom BR(
    coords = ( -0.22630, -0.36040, -0.49860 ),
    occ = 0.820,
    uiso = 0.1573
    )
,
  Atom BR(
    coords = ( -0.18160, -0.68050, -0.17150 ),
    occ = 0.830,
    uiso = 0.2195
    )
,
  Atom BR(
    coords = ( -0.19430, -0.39200, -0.04660 ),
    occ = 0.480,
    uiso = 0.0635
    )
,
  Atom BR(
    coords = ( -0.38820, -0.41950, -0.36540 ),
    occ = 0.740,
    uiso = 0.2053
    )
,
  Atom BR(
    coords = ( -0.13880, -0.05610, -0.12310 ),
    occ = 0.630,
    uiso = 0.1562
    )
,
  Atom BR(
    coords = ( -0.50110, -0.70780, -0.35990 ),
    occ = 0.580,
    uiso = 0.1745
    )
,
  Atom BR(
    coords = ( -0.32050, -0.98720, -0.71910 ),
    occ = 0.370,
    uiso = 0.1598
    )
,
  Atom BR(
    coords = ( -0.32420, -0.04290, -0.30960 ),
    occ = 0.530,
    uiso = 0.1006
    )
,
  Atom BR(
    coords = ( -0.45390, -0.07140, -0.87580 ),
    occ = 0.510,
    uiso = 0.1478
    )
,
  Atom BR(
    coords = ( -0.43980, -0.79880, -0.00770 ),
    occ = 0.430,
    uiso = 0.1383
    )
,
  Atom BR(
    coords = ( 0.42530, 0.97220, 0.00340 ),
    occ = 0.410,
    uiso = 0.1060
    )
,
  Atom BR(
    coords = ( 0.10600, 0.83710, 0.78050 ),
    occ = 0.380,
    uiso = 0.1768
    )
,
  Atom BR(
    coords = ( 0.26920, 0.88740, 0.87120 ),
    occ = 0.360,
    uiso = 0.0957
    )
,
  Atom BR(
    coords = ( 0.47260, 0.09680, 0.00320 ),
    occ = 0.380,
    uiso = 0.1439
    )
,
  Atom BR(
    coords = ( 0.22510, 0.56170, 0.55370 ),
    occ = 0.310,
    uiso = 0.1389
    )
,
  Atom BR(
    coords = ( 0.38260, 0.69680, 0.45090 ),
    occ = 0.280,
    uiso = 0.0859
    )
,
  Atom BR(
    coords = ( 0.45780, 0.30360, 0.91890 ),
    occ = 0.270,
    uiso = 0.1115
    )
,
  Atom BR(
    coords = ( 0.34240, 0.78220, 0.46340 ),
    occ = 0.270,
    uiso = 0.1500
    )
,
  Atom BR(
    coords = ( 0.39700, 0.60050, 0.80560 ),
    occ = 0.270,
    uiso = 0.1341
    )
,
  Atom BR(
    coords = ( 0.33410, 0.46110, 0.75120 ),
    occ = 0.240,
    uiso = 0.1112
    )
,
  Atom BR(
    coords = ( 0.39570, 0.97460, 0.73070 ),
    occ = 0.230,
    uiso = 0.1156
    )
,
  Atom BR(
    coords = ( 0.50030, 0.13990, 0.98710 ),
    occ = 0.180,
    uiso = 0.0626
    )
,
  Atom BR(
    coords = ( 0.22860, 0.09730, 0.66830 ),
    occ = 0.230,
    uiso = 0.1230
    )
,
  Atom BR(
    coords = ( 0.07590, 0.67710, 0.31820 ),
    occ = 0.220,
    uiso = 0.1289
    )
,
  Atom BR(
    coords = ( 0.40130, 0.46440, 0.16780 ),
    occ = 0.220,
    uiso = 0.1475
    )
,
  Atom BR(
    coords = ( 0.19230, 0.10250, 0.07820 ),
    occ = 0.310,
    uiso = 0.0856
    )
,
  Atom BR(
    coords = ( 0.47090, 0.92650, 0.43760 ),
    occ = 0.200,
    uiso = 0.1316
    )
,
  Atom BR(
    coords = ( 0.17810, 0.42470, 0.84250 ),
    occ = 0.190,
    uiso = 0.1014
    )
,
  Atom BR(
    coords = ( 0.39840, 0.69890, 0.38760 ),
    occ = 0.200,
    uiso = 0.1375
    )

)		 OK

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Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

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OK

Test 11: tstl_auto_glykos - python

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 92.344)
CellAxis(value = 23.827)
CellAxis(value = 63.525)
CellAngle(value = 90.00)
CellAngle(value = 130.24)
CellAngle(value = 90.00)
CellAxis(value = 92.344)
CellAxis(value = 23.827)
CellAxis(value = 63.525)
CellAngle(value = 90.00)
CellAngle(value = 130.24)
CellAngle(value = 90.00)
 OK

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solutions

Name Previous version This version Status
SOLUTION_ANNOTATIONS
Text(value = RFZ=4.7 TFZ=3.8 PAK=0 LLG=59 RFZ=3.3 TFZ=7.0 PAK=0 LLG=109 TFZ==6.9 RFZ=3.7 TFZ=8.2 PAK=0 LLG=182 TFZ==8.9 (& TFZ==9.3) LLG+=(183 & 272) LLG=284 TFZ==12.0 PAK=1 LLG=284 TFZ==10.8 PAK=1 LLG=284 TFZ==10.8)
Text(value = RFZ=4.7 TFZ=3.8 PAK=0 LLG=59 RFZ=3.3 TFZ=7.0 PAK=0 LLG=109 TFZ==6.9 RFZ=3.7 TFZ=8.2 PAK=0 LLG=182 TFZ==8.9 (& TFZ==9.3) LLG+=(183 & 272) LLG=284 TFZ==12.0 PAK=1 LLG=284 TFZ==10.8 PAK=1 LLG=284 TFZ==10.8)
 OK
SOLUTION_COUNT Integer(value = 1) Integer(value = 1) OK
SOLUTIONS
Solution(
  Molecule(
    ensemble = helix_pdb,
    rotation = ( 44.68, 31.54, 180.68 ),
    translation = ( -0.20553, 0.02666, -0.07710 )
    )
,
  Molecule(
    ensemble = helix_pdb,
    rotation = ( 334.04, 59.34, 151.16 ),
    translation = ( -0.23957, 0.17591, 0.01958 )
    )
,
  Molecule(
    ensemble = helix_pdb,
    rotation = ( 271.40, 24.09, 170.45 ),
    translation = ( -0.23061, -0.52437, -0.42385 )
    )
,
  Molecule(
    ensemble = helix_pdb,
    rotation = ( 49.18, 125.62, 315.98 ),
    translation = ( 0.17777, 0.31921, 0.56650 )
    )

)
Solution(
  Molecule(
    ensemble = helix_pdb,
    rotation = ( 44.67, 31.56, 180.67 ),
    translation = ( -0.20553, 0.02638, -0.07714 )
    )
,
  Molecule(
    ensemble = helix_pdb,
    rotation = ( 334.03, 59.35, 151.16 ),
    translation = ( -0.23958, 0.17596, 0.01959 )
    )
,
  Molecule(
    ensemble = helix_pdb,
    rotation = ( 271.39, 24.09, 170.46 ),
    translation = ( -0.23059, -0.52430, -0.42385 )
    )
,
  Molecule(
    ensemble = helix_pdb,
    rotation = ( 49.17, 125.61, 315.99 ),
    translation = ( 0.17778, 0.31914, 0.56651 )
    )

)
 OK
BFACTOR
Bfactor(value = -3.166)
Bfactor(value = -2.514)
Bfactor(value = 4.580)
Bfactor(value = 0.918)
Bfactor(value = -3.162)
Bfactor(value = -2.511)
Bfactor(value = 4.586)
Bfactor(value = 0.923)
 OK

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auto_pak_rnp_function

Name Previous version This version Status
SOLUTION_SCORES
LLGScore(value = 283.62)
LLGScore(value = 283.57)
 OK

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vrms_refinement

Name Previous version This version Status
VRMS_RMS
VRMS(value = 0.447)
VRMS(value = 0.447)
 OK
VRMS_ENSEMBLE
Text(value = helix_pdb)
Text(value = helix_pdb)
 OK

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Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

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OK

Test 12: tstl_auto_glykos - script

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 92.344)
CellAxis(value = 23.827)
CellAxis(value = 63.525)
CellAngle(value = 90.00)
CellAngle(value = 130.24)
CellAngle(value = 90.00)
CellAxis(value = 92.340)
CellAxis(value = 23.830)
CellAxis(value = 63.530)
CellAngle(value = 90.00)
CellAngle(value = 130.24)
CellAngle(value = 90.00)
 OK

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solutions

Name Previous version This version Status
SOLUTION_ANNOTATIONS
Text(value = RFZ=4.7 TFZ=3.8 PAK=0 LLG=59 RFZ=3.3 TFZ=7.0 PAK=0 LLG=109 TFZ==6.9 RFZ=3.7 TFZ=8.2 PAK=0 LLG=182 TFZ==8.9 (& TFZ==9.3) LLG+=(183 & 272) LLG=284 TFZ==12.0 PAK=1 LLG=284 TFZ==10.8 PAK=1 LLG=284 TFZ==10.8)
Text(value = RFZ=4.7 TFZ=3.8 PAK=0 LLG=59 RFZ=3.3 TFZ=7.0 PAK=0 LLG=109 TFZ==6.9 RFZ=3.7 TFZ=8.2 PAK=0 LLG=182 TFZ==8.9 (& TFZ==9.3) LLG+=(183 & 272) LLG=284 TFZ==12.0 PAK=1 LLG=284 TFZ==10.8 PAK=1 LLG=284 TFZ==10.8)
 OK
SOLUTION_COUNT Integer(value = 1) Integer(value = 1) OK
SOLUTIONS
Solution(
  Molecule(
    ensemble = helix_pdb,
    rotation = ( 44.68, 31.54, 180.68 ),
    translation = ( -0.20553, 0.02666, -0.07710 )
    )
,
  Molecule(
    ensemble = helix_pdb,
    rotation = ( 334.04, 59.34, 151.16 ),
    translation = ( -0.23957, 0.17591, 0.01958 )
    )
,
  Molecule(
    ensemble = helix_pdb,
    rotation = ( 271.40, 24.09, 170.45 ),
    translation = ( -0.23061, -0.52437, -0.42385 )
    )
,
  Molecule(
    ensemble = helix_pdb,
    rotation = ( 49.18, 125.62, 315.98 ),
    translation = ( 0.17777, 0.31921, 0.56650 )
    )

)
Solution(
  Molecule(
    ensemble = helix_pdb,
    rotation = ( 44.67, 31.56, 180.67 ),
    translation = ( -0.20553, 0.02638, -0.07714 )
    )
,
  Molecule(
    ensemble = helix_pdb,
    rotation = ( 334.03, 59.35, 151.16 ),
    translation = ( -0.23958, 0.17596, 0.01959 )
    )
,
  Molecule(
    ensemble = helix_pdb,
    rotation = ( 271.39, 24.09, 170.46 ),
    translation = ( -0.23059, -0.52430, -0.42385 )
    )
,
  Molecule(
    ensemble = helix_pdb,
    rotation = ( 49.17, 125.61, 315.99 ),
    translation = ( 0.17778, 0.31914, 0.56651 )
    )

)
 OK
BFACTOR
Bfactor(value = -3.166)
Bfactor(value = -2.514)
Bfactor(value = 4.580)
Bfactor(value = 0.918)
Bfactor(value = -3.162)
Bfactor(value = -2.511)
Bfactor(value = 4.586)
Bfactor(value = 0.923)
 OK

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auto_pak_rnp_function

Name Previous version This version Status
SOLUTION_SCORES
LLGScore(value = 283.62)
LLGScore(value = 283.60)
 OK

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vrms_refinement

Name Previous version This version Status
VRMS_RMS
VRMS(value = 0.447)
VRMS(value = 0.447)
 OK
VRMS_ENSEMBLE
Text(value = helix_pdb)
Text(value = helix_pdb)
 OK

Back to comparisons

Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

Back to test

OK

Test 13: tst_anisotropy_beta_blip - python

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

mr_dataset_statistics

Name Previous version This version Status
SIGF_SIZE Integer(value = 8830) Integer(value = 8830) OK
MILLER_SIZE Integer(value = 8830) Integer(value = 8830) OK
F_SIZE Integer(value = 8830) Integer(value = 8830) OK

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anisotropy_correction

Name Previous version This version Status
WILSON_B WilsonB(value = 57.301885) WilsonB(value = 57.301885) OK
PRINCIPAL_COMPONENTS
AnisotropyPrincipalComponent(value = 10.73040)
AnisotropyPrincipalComponent(value = 10.73040)
AnisotropyPrincipalComponent(value = -21.46080)
AnisotropyPrincipalComponent(value = 10.73040)
AnisotropyPrincipalComponent(value = 10.73040)
AnisotropyPrincipalComponent(value = -21.46080)
 OK
WILSON_K WilsonK(value = 20.97425) WilsonK(value = 20.97425) OK

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symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 75.110)
CellAxis(value = 75.110)
CellAxis(value = 133.310)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 120.00)
CellAxis(value = 75.110)
CellAxis(value = 75.110)
CellAxis(value = 133.310)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 120.00)
 OK

Back to comparisons

Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

Back to test

OK

Test 14: tst_anisotropy_beta_blip - script

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

mr_dataset_statistics

Name Previous version This version Status
SIGF_SIZE Integer(value = 8830) Integer(value = 8830) OK
MILLER_SIZE Integer(value = 8830) Integer(value = 8830) OK
F_SIZE Integer(value = 8830) Integer(value = 8830) OK

Back to comparisons

anisotropy_correction

Name Previous version This version Status
WILSON_B WilsonB(value = 57.301885) WilsonB(value = 57.301900) OK
PRINCIPAL_COMPONENTS
AnisotropyPrincipalComponent(value = 10.73040)
AnisotropyPrincipalComponent(value = 10.73040)
AnisotropyPrincipalComponent(value = -21.46080)
AnisotropyPrincipalComponent(value = 10.73000)
AnisotropyPrincipalComponent(value = 10.73000)
AnisotropyPrincipalComponent(value = -21.46100)
 OK
WILSON_K WilsonK(value = 20.97425) WilsonK(value = 20.97420) OK

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symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 75.110)
CellAxis(value = 75.110)
CellAxis(value = 133.310)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 120.00)
CellAxis(value = 75.110)
CellAxis(value = 75.110)
CellAxis(value = 133.310)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 120.00)
 OK

Back to comparisons

Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

Back to test

OK

Test 15: tstb_ep_rusti_cu_s - python

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

sad_specific_statistics

Name Previous version This version Status
F_ELEM
Text(value = S)
Text(value = CU)
Text(value = CU)
Text(value = S)
 element 0: S different from CU
F_PRIME
ScatteringFactor(value = 0.29)
ScatteringFactor(value = -9.09)
ScatteringFactor(value = -9.09)
ScatteringFactor(value = 0.29)
 element 0: 0.2861199975013733 outside tolerance (0.05) of -9.087699890136719
F_DOUBLEPRIME
ScatteringFactor(value = 0.45)
ScatteringFactor(value = 3.24)
ScatteringFactor(value = 3.24)
ScatteringFactor(value = 0.45)
 element 0: 0.45072001218795776 outside tolerance (0.05) of 3.2373099327087402

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ep_dataset_statistics

Name Previous version This version Status
MILLER_SIZE Integer(value = 7898) Integer(value = 7898) OK

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ep_phasing_statistics

Name Previous version This version Status
ATOMS_COUNT Integer(value = 5) Integer(value = 5) OK
LLG SAD_LLG(value = -716.8) SAD_LLG(value = -716.8) OK
ATOMS AtomSet(
  Atom CU(
    coords = ( 0.15015, 0.24921, 0.42657 ),
    occ = 1.254,
    uiso = -1.0000
    )
,
  Atom S(
    coords = ( 0.16006, 0.21788, 0.37610 ),
    occ = 1.384,
    uiso = 0.1244
    )
,
  Atom S(
    coords = ( 0.08091, 0.26629, 0.42175 ),
    occ = 1.142,
    uiso = 0.1433
    )
,
  Atom S(
    coords = ( 0.44874, 0.74941, 0.27430 ),
    occ = 0.603,
    uiso = 0.1466
    )
,
  Atom S(
    coords = ( 0.13427, 0.75164, -0.00233 ),
    occ = 0.621,
    uiso = 0.1679
    )

)		 AtomSet(
  Atom CU(
    coords = ( 0.15015, 0.24921, 0.42657 ),
    occ = 1.254,
    uiso = -1.0000
    )
,
  Atom S(
    coords = ( 0.16006, 0.21788, 0.37610 ),
    occ = 1.384,
    uiso = 0.1244
    )
,
  Atom S(
    coords = ( 0.08091, 0.26629, 0.42175 ),
    occ = 1.142,
    uiso = 0.1433
    )
,
  Atom S(
    coords = ( 0.44874, 0.74941, 0.27430 ),
    occ = 0.603,
    uiso = 0.1466
    )
,
  Atom S(
    coords = ( 0.13427, 0.75164, -0.00233 ),
    occ = 0.621,
    uiso = 0.1679
    )

)		 OK

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Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 3, unknowns: 0, disabled: 0 sections, 0 tests

Back to test

ERROR: incorrect results

Test 16: tstb_ep_rusti_cu_s - script

Jump to output, comparison, summary or Overview of tests

Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

sad_specific_statistics

Name Previous version This version Status
F_ELEM
Text(value = S)
Text(value = CU)
Text(value = CU)
Text(value = S)
 element 0: S different from CU
F_PRIME
ScatteringFactor(value = 0.29)
ScatteringFactor(value = -9.09)
ScatteringFactor(value = -9.09)
ScatteringFactor(value = 0.29)
 element 0: 0.2861199975013733 outside tolerance (0.05) of -9.09
F_DOUBLEPRIME
ScatteringFactor(value = 0.45)
ScatteringFactor(value = 3.24)
ScatteringFactor(value = 3.24)
ScatteringFactor(value = 0.45)
 element 0: 0.45072001218795776 outside tolerance (0.05) of 3.24

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ep_dataset_statistics

Name Previous version This version Status
MILLER_SIZE Integer(value = 7898) Integer(value = 7898) OK

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ep_phasing_statistics

Name Previous version This version Status
ATOMS_COUNT Integer(value = 5) Integer(value = 5) OK
LLG SAD_LLG(value = -716.8) SAD_LLG(value = -716.8) OK
ATOMS AtomSet(
  Atom CU(
    coords = ( 0.15015, 0.24921, 0.42657 ),
    occ = 1.254,
    uiso = -1.0000
    )
,
  Atom S(
    coords = ( 0.16006, 0.21788, 0.37610 ),
    occ = 1.384,
    uiso = 0.1244
    )
,
  Atom S(
    coords = ( 0.08091, 0.26629, 0.42175 ),
    occ = 1.142,
    uiso = 0.1433
    )
,
  Atom S(
    coords = ( 0.44874, 0.74941, 0.27430 ),
    occ = 0.603,
    uiso = 0.1466
    )
,
  Atom S(
    coords = ( 0.13427, 0.75164, -0.00233 ),
    occ = 0.621,
    uiso = 0.1679
    )

)		 AtomSet(
  Atom CU(
    coords = ( 0.15020, 0.24920, 0.42660 ),
    occ = 1.250,
    uiso = -1.0000
    )
,
  Atom S(
    coords = ( 0.16010, 0.21790, 0.37610 ),
    occ = 1.380,
    uiso = 0.1244
    )
,
  Atom S(
    coords = ( 0.08090, 0.26630, 0.42180 ),
    occ = 1.140,
    uiso = 0.1434
    )
,
  Atom S(
    coords = ( 0.44870, 0.74940, 0.27430 ),
    occ = 0.600,
    uiso = 0.1467
    )
,
  Atom S(
    coords = ( 0.13430, 0.75160, -0.00230 ),
    occ = 0.620,
    uiso = 0.1679
    )

)		 OK

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Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 3, unknowns: 0, disabled: 0 sections, 0 tests

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ERROR: incorrect results

Test 17: tst_auto_hibcacb - python

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 232.807)
CellAxis(value = 144.602)
CellAxis(value = 52.101)
CellAngle(value = 90.00)
CellAngle(value = 94.10)
CellAngle(value = 90.00)
CellAxis(value = 232.807)
CellAxis(value = 144.602)
CellAxis(value = 52.101)
CellAngle(value = 90.00)
CellAngle(value = 94.10)
CellAngle(value = 90.00)
 OK

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solutions

Name Previous version This version Status
SOLUTION_ANNOTATIONS
Text(value = RFZ=5.1 TFZ=4.4 PAK=1 LLG=49 TFZ==6.0 LLG=49 TFZ==6.0 PAK=1 LLG=49 TFZ==6.0)
Text(value = RFZ=5.6 TFZ=3.2 PAK=0 LLG=42 LLG=43 PAK=0 LLG=43)
Text(value = RFZ=5.6 TFZ=3.5 PAK=0 LLG=40 LLG=40 PAK=0 LLG=40)
Text(value = RFZ=5.1 TFZ=4.4 PAK=1 LLG=49 TFZ==6.0 LLG=49 TFZ==6.0 PAK=1 LLG=49 TFZ==6.0)
Text(value = RFZ=5.6 TFZ=3.2 PAK=0 LLG=42 LLG=43 PAK=0 LLG=43)
Text(value = RFZ=5.6 TFZ=3.5 PAK=0 LLG=40 LLG=40 PAK=0 LLG=40)
 OK
SOLUTION_COUNT Integer(value = 3) Integer(value = 3) OK
SOLUTIONS
Solution(
  Molecule(
    ensemble = 1i6p,
    rotation = ( 359.25, 92.57, 135.55 ),
    translation = ( -0.20467, 0.49903, -0.89044 )
    )

)
Solution(
  Molecule(
    ensemble = 1i6p,
    rotation = ( 177.94, 86.40, 135.03 ),
    translation = ( -0.08444, -0.51122, -0.89392 )
    )

)
Solution(
  Molecule(
    ensemble = 1i6p,
    rotation = ( 241.25, 85.40, 132.71 ),
    translation = ( -0.00543, 0.49648, -0.89986 )
    )

)
Solution(
  Molecule(
    ensemble = 1i6p,
    rotation = ( 359.26, 92.57, 135.56 ),
    translation = ( -0.20471, 0.49909, -0.89020 )
    )

)
Solution(
  Molecule(
    ensemble = 1i6p,
    rotation = ( 177.95, 86.26, 134.92 ),
    translation = ( -0.08497, -0.51044, -0.89635 )
    )

)
Solution(
  Molecule(
    ensemble = 1i6p,
    rotation = ( 241.24, 85.40, 132.71 ),
    translation = ( -0.00542, 0.49642, -0.89986 )
    )

)
 OK
BFACTOR
Bfactor(value = 0.128)
Bfactor(value = -0.478)
Bfactor(value = 0.305)
Bfactor(value = 0.082)
Bfactor(value = -0.391)
Bfactor(value = 0.305)
 OK

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auto_pak_rnp_function

Name Previous version This version Status
SOLUTION_SCORES
LLGScore(value = 48.83)
LLGScore(value = 42.64)
LLGScore(value = 40.35)
LLGScore(value = 48.82)
LLGScore(value = 42.79)
LLGScore(value = 40.39)
 OK

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vrms_refinement

Name Previous version This version Status
VRMS_RMS
VRMS(value = 0.536)
VRMS(value = 0.828)
VRMS(value = 0.752)
VRMS(value = 0.536)
VRMS(value = 0.828)
VRMS(value = 0.752)
 OK
VRMS_ENSEMBLE
Text(value = 1i6p)
Text(value = 1i6p)
Text(value = 1i6p)
Text(value = 1i6p)
Text(value = 1i6p)
Text(value = 1i6p)
 OK

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Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

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OK

Test 18: tst_auto_hibcacb - script

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 232.807)
CellAxis(value = 144.602)
CellAxis(value = 52.101)
CellAngle(value = 90.00)
CellAngle(value = 94.10)
CellAngle(value = 90.00)
CellAxis(value = 232.810)
CellAxis(value = 144.600)
CellAxis(value = 52.100)
CellAngle(value = 90.00)
CellAngle(value = 94.10)
CellAngle(value = 90.00)
 OK

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solutions

Name Previous version This version Status
SOLUTION_ANNOTATIONS
Text(value = RFZ=5.1 TFZ=4.4 PAK=1 LLG=49 TFZ==6.0 LLG=49 TFZ==6.0 PAK=1 LLG=49 TFZ==6.0)
Text(value = RFZ=5.6 TFZ=3.2 PAK=0 LLG=42 LLG=43 PAK=0 LLG=43)
Text(value = RFZ=5.6 TFZ=3.5 PAK=0 LLG=40 LLG=40 PAK=0 LLG=40)
Text(value = RFZ=5.1 TFZ=4.4 PAK=1 LLG=49 TFZ==6.0 LLG=49 TFZ==6.0 PAK=1 LLG=49 TFZ==6.0)
Text(value = RFZ=5.6 TFZ=3.2 PAK=0 LLG=42 LLG=43 PAK=0 LLG=43)
Text(value = RFZ=5.6 TFZ=3.5 PAK=0 LLG=40 LLG=40 PAK=0 LLG=40)
 OK
SOLUTION_COUNT Integer(value = 3) Integer(value = 3) OK
SOLUTIONS
Solution(
  Molecule(
    ensemble = 1i6p,
    rotation = ( 359.25, 92.57, 135.55 ),
    translation = ( -0.20467, 0.49903, -0.89044 )
    )

)
Solution(
  Molecule(
    ensemble = 1i6p,
    rotation = ( 177.94, 86.40, 135.03 ),
    translation = ( -0.08444, -0.51122, -0.89392 )
    )

)
Solution(
  Molecule(
    ensemble = 1i6p,
    rotation = ( 241.25, 85.40, 132.71 ),
    translation = ( -0.00543, 0.49648, -0.89986 )
    )

)
Solution(
  Molecule(
    ensemble = 1i6p,
    rotation = ( 359.26, 92.57, 135.56 ),
    translation = ( -0.20471, 0.49909, -0.89020 )
    )

)
Solution(
  Molecule(
    ensemble = 1i6p,
    rotation = ( 177.94, 86.26, 134.92 ),
    translation = ( -0.08497, -0.51044, -0.89635 )
    )

)
Solution(
  Molecule(
    ensemble = 1i6p,
    rotation = ( 241.24, 85.40, 132.71 ),
    translation = ( -0.00542, 0.49642, -0.89986 )
    )

)
 OK
BFACTOR
Bfactor(value = 0.128)
Bfactor(value = -0.478)
Bfactor(value = 0.305)
Bfactor(value = 0.082)
Bfactor(value = -0.391)
Bfactor(value = 0.305)
 OK

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auto_pak_rnp_function

Name Previous version This version Status
SOLUTION_SCORES
LLGScore(value = 48.83)
LLGScore(value = 42.64)
LLGScore(value = 40.35)
LLGScore(value = 48.80)
LLGScore(value = 42.80)
LLGScore(value = 40.40)
 OK

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vrms_refinement

Name Previous version This version Status
VRMS_RMS
VRMS(value = 0.536)
VRMS(value = 0.828)
VRMS(value = 0.752)
VRMS(value = 0.536)
VRMS(value = 0.828)
VRMS(value = 0.752)
 OK
VRMS_ENSEMBLE
Text(value = 1i6p)
Text(value = 1i6p)
Text(value = 1i6p)
Text(value = 1i6p)
Text(value = 1i6p)
Text(value = 1i6p)
 OK

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Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

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OK

Test 19: tst_auto_overlap_shift - python

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 146.650)
CellAxis(value = 253.960)
CellAxis(value = 72.690)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAxis(value = 146.650)
CellAxis(value = 253.960)
CellAxis(value = 72.690)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
 OK

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solutions

Name Previous version This version Status
SOLUTION_ANNOTATIONS
Text(value = RFZ=7.5 TFZ=12.5 PAK=0 LLG=250 TFZ==16.4 RFZ=3.9 TFZ=24.8 PAK=1 LLG=520 TFZ==22.4 LLG=690 TFZ==26.4 PAK=1 LLG=690 TFZ==26.4)
Text(value = RFZ=7.5 TFZ=12.5 PAK=0 LLG=250 TFZ==16.4 RFZ=3.9 TFZ=24.8 PAK=1 LLG=520 TFZ==22.4 LLG=690 TFZ==26.4 PAK=1 LLG=689 TFZ==26.2)
 element 0: RFZ=7.5 TFZ=12.5 PAK=0 LLG=250 TFZ==16.4 RFZ=3.9 TFZ=24.8 PAK=1 LLG=520 TFZ==22.4 LLG=690 TFZ==26.4 PAK=1 LLG=690 TFZ==26.4 different from RFZ=7.5 TFZ=12.5 PAK=0 LLG=250 TFZ==16.4 RFZ=3.9 TFZ=24.8 PAK=1 LLG=520 TFZ==22.4 LLG=690 TFZ==26.4 PAK=1 LLG=689 TFZ==26.2
SOLUTION_COUNT Integer(value = 1) Integer(value = 1) OK
SOLUTIONS
Solution(
  Molecule(
    ensemble = overlapshift,
    rotation = ( 215.53, 91.95, 270.06 ),
    translation = ( -0.26279, 0.15305, 0.15141 )
    )
,
  Molecule(
    ensemble = overlapshift,
    rotation = ( 107.33, 90.43, 271.03 ),
    translation = ( -0.59480, 0.41261, -0.09687 )
    )

)
Solution(
  Molecule(
    ensemble = overlapshift,
    rotation = ( 215.53, 91.95, 270.06 ),
    translation = ( -0.26276, 0.15304, 0.15136 )
    )
,
  Molecule(
    ensemble = overlapshift,
    rotation = ( 107.39, 90.67, 270.80 ),
    translation = ( -0.59519, 0.41272, -0.09703 )
    )

)
 OK
BFACTOR
Bfactor(value = 9.366)
Bfactor(value = 9.366)
Bfactor(value = 9.366)
Bfactor(value = 9.366)
 OK

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auto_pak_rnp_function

Name Previous version This version Status
SOLUTION_SCORES
LLGScore(value = 689.87)
LLGScore(value = 689.15)
 OK

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vrms_refinement

Name Previous version This version Status
VRMS_RMS
VRMS(value = 0.530)
VRMS(value = 0.530)
 OK
VRMS_ENSEMBLE
Text(value = overlapshift)
Text(value = overlapshift)
 OK

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Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 8, failures: 1, unknowns: 0, disabled: 0 sections, 0 tests

Back to test

ERROR: incorrect results

Test 20: tst_auto_overlap_shift - script

Jump to output, comparison, summary or Overview of tests

Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 146.650)
CellAxis(value = 253.960)
CellAxis(value = 72.690)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAxis(value = 146.650)
CellAxis(value = 253.960)
CellAxis(value = 72.690)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
 OK

Back to comparisons

solutions

Name Previous version This version Status
SOLUTION_ANNOTATIONS
Text(value = RFZ=7.5 TFZ=12.5 PAK=0 LLG=250 TFZ==16.4 RFZ=3.9 TFZ=24.8 PAK=1 LLG=520 TFZ==22.4 LLG=690 TFZ==26.4 PAK=1 LLG=690 TFZ==26.4)
Text(value = RFZ=7.5 TFZ=12.5 PAK=0 LLG=250 TFZ==16.4 RFZ=3.9 TFZ=24.8 PAK=1 LLG=520 TFZ==22.4 LLG=690 TFZ==26.4 PAK=1 LLG=689 TFZ==26.2)
 element 0: RFZ=7.5 TFZ=12.5 PAK=0 LLG=250 TFZ==16.4 RFZ=3.9 TFZ=24.8 PAK=1 LLG=520 TFZ==22.4 LLG=690 TFZ==26.4 PAK=1 LLG=690 TFZ==26.4 different from RFZ=7.5 TFZ=12.5 PAK=0 LLG=250 TFZ==16.4 RFZ=3.9 TFZ=24.8 PAK=1 LLG=520 TFZ==22.4 LLG=690 TFZ==26.4 PAK=1 LLG=689 TFZ==26.2
SOLUTION_COUNT Integer(value = 1) Integer(value = 1) OK
SOLUTIONS
Solution(
  Molecule(
    ensemble = overlapshift,
    rotation = ( 215.53, 91.95, 270.06 ),
    translation = ( -0.26279, 0.15305, 0.15141 )
    )
,
  Molecule(
    ensemble = overlapshift,
    rotation = ( 107.33, 90.43, 271.03 ),
    translation = ( -0.59480, 0.41261, -0.09687 )
    )

)
Solution(
  Molecule(
    ensemble = overlapshift,
    rotation = ( 215.53, 91.95, 270.06 ),
    translation = ( -0.26276, 0.15304, 0.15136 )
    )
,
  Molecule(
    ensemble = overlapshift,
    rotation = ( 107.39, 90.67, 270.80 ),
    translation = ( -0.59519, 0.41272, -0.09703 )
    )

)
 OK
BFACTOR
Bfactor(value = 9.366)
Bfactor(value = 9.366)
Bfactor(value = 9.366)
Bfactor(value = 9.366)
 OK

Back to comparisons

auto_pak_rnp_function

Name Previous version This version Status
SOLUTION_SCORES
LLGScore(value = 689.87)
LLGScore(value = 689.20)
 OK

Back to comparisons

vrms_refinement

Name Previous version This version Status
VRMS_RMS
VRMS(value = 0.530)
VRMS(value = 0.527)
 OK
VRMS_ENSEMBLE
Text(value = overlapshift)
Text(value = overlapshift)
 OK

Back to comparisons

Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 8, failures: 1, unknowns: 0, disabled: 0 sections, 0 tests

Back to test

ERROR: incorrect results

Test 21: tst_mr_atom - python

Jump to output, comparison, summary or Overview of tests

Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

ep_dataset_statistics

Name Previous version This version Status
MILLER_SIZE Integer(value = 32226) Integer(value = 32226) OK

Back to comparisons

ep_phasing_statistics

Name Previous version This version Status
ATOMS_COUNT Integer(value = 2) Integer(value = 2) OK
LLG SAD_LLG(value = -1208.3) SAD_LLG(value = -1208.3) OK
ATOMS AtomSet(
  Atom S(
    coords = ( 0.90751, 0.39970, 0.35138 ),
    occ = 3.592,
    uiso = 0.0658
    )
,
  Atom S(
    coords = ( 0.55209, 0.46316, 0.04472 ),
    occ = 0.973,
    uiso = 0.0715
    )

)		 AtomSet(
  Atom S(
    coords = ( 0.90751, 0.39970, 0.35138 ),
    occ = 3.592,
    uiso = 0.0658
    )
,
  Atom S(
    coords = ( 0.55209, 0.46316, 0.04472 ),
    occ = 0.973,
    uiso = 0.0715
    )

)		 OK

Back to comparisons

Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 4, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

Back to test

OK

Test 22: tst_mr_atom - script

Jump to output, comparison, summary or Overview of tests

Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

ep_dataset_statistics

Name Previous version This version Status
MILLER_SIZE Integer(value = 32226) Integer(value = 32226) OK

Back to comparisons

ep_phasing_statistics

Name Previous version This version Status
ATOMS_COUNT Integer(value = 2) Integer(value = 2) OK
LLG SAD_LLG(value = -1208.3) SAD_LLG(value = -1208.3) OK
ATOMS AtomSet(
  Atom S(
    coords = ( 0.90751, 0.39970, 0.35138 ),
    occ = 3.592,
    uiso = 0.0658
    )
,
  Atom S(
    coords = ( 0.55209, 0.46316, 0.04472 ),
    occ = 0.973,
    uiso = 0.0715
    )

)		 AtomSet(
  Atom S(
    coords = ( 0.90750, 0.39970, 0.35140 ),
    occ = 3.590,
    uiso = 0.0659
    )
,
  Atom S(
    coords = ( 0.55210, 0.46320, 0.04470 ),
    occ = 0.970,
    uiso = 0.0716
    )

)		 OK

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Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 4, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

Back to test

OK

Test 23: tst_rnp_barnase - python

Jump to output, comparison, summary or Overview of tests

Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 206.240)
CellAxis(value = 43.510)
CellAxis(value = 83.690)
CellAngle(value = 90.00)
CellAngle(value = 107.42)
CellAngle(value = 90.00)
CellAxis(value = 206.240)
CellAxis(value = 43.510)
CellAxis(value = 83.690)
CellAngle(value = 90.00)
CellAngle(value = 107.42)
CellAngle(value = 90.00)
 OK

Back to comparisons

solutions

Name Previous version This version Status
SOLUTION_COUNT Integer(value = 3) Integer(value = 1) 3 different from 1
SOLUTIONS
Solution(
  Molecule(
    ensemble = barstar,
    rotation = ( 76.54, 179.22, 76.96 ),
    translation = ( -0.00081, -0.61612, 0.99607 )
    )
,
  Molecule(
    ensemble = barnase,
    rotation = ( 41.21, 179.63, 40.35 ),
    translation = ( 0.00224, -0.59432, -0.00061 )
    )
,
  Molecule(
    ensemble = barnase,
    rotation = ( 176.73, 48.01, 3.73 ),
    translation = ( -0.03417, 1.30175, 0.54315 )
    )
,
  Molecule(
    ensemble = barstar,
    rotation = ( 230.87, 36.36, 44.50 ),
    translation = ( -0.22116, 1.52177, 0.59395 )
    )
,
  Molecule(
    ensemble = barnase,
    rotation = ( 232.55, 34.96, 45.11 ),
    translation = ( -0.22841, 0.48240, 0.58824 )
    )
,
  Molecule(
    ensemble = barstar,
    rotation = ( 180.81, 51.69, 0.16 ),
    translation = ( -0.04034, 1.28861, 0.58031 )
    )

)
Solution(
  Molecule(
    ensemble = barnase,
    rotation = ( 232.99, 34.88, 44.83 ),
    translation = ( -0.22903, 0.48069, 0.08952 )
    )
,
  Molecule(
    ensemble = barnase,
    rotation = ( 45.92, 179.20, 44.81 ),
    translation = ( 0.00266, -0.59407, 0.49757 )
    )
,
  Molecule(
    ensemble = barnase,
    rotation = ( 176.47, 48.08, 3.56 ),
    translation = ( -0.03230, 1.29732, 0.04559 )
    )
,
  Molecule(
    ensemble = barstar,
    rotation = ( 76.39, 179.35, 76.60 ),
    translation = ( -0.00011, -0.61317, 0.49650 )
    )
,
  Molecule(
    ensemble = barstar,
    rotation = ( 231.71, 36.57, 44.18 ),
    translation = ( -0.22307, 1.51268, 0.09618 )
    )

)
Solution(
  Molecule(
    ensemble = barnase,
    rotation = ( 236.24, 36.63, 44.34 ),
    translation = ( -0.23347, 0.17225, 0.09824 )
    )
,
  Molecule(
    ensemble = barnase,
    rotation = ( 75.23, 179.15, 73.79 ),
    translation = ( 0.00454, -0.59807, 0.49400 )
    )
,
  Molecule(
    ensemble = barnase,
    rotation = ( 176.80, 48.34, 4.53 ),
    translation = ( -0.03683, 1.30078, 0.03671 )
    )
,
  Molecule(
    ensemble = barstar,
    rotation = ( 90.70, 179.84, 90.69 ),
    translation = ( 0.00065, -0.61637, 0.49889 )
    )
,
  Molecule(
    ensemble = barstar,
    rotation = ( 232.84, 36.57, 44.20 ),
    translation = ( -0.22661, 1.48750, 0.09385 )
    )
,
  Molecule(
    ensemble = barstar,
    rotation = ( 181.25, 52.26, 0.28 ),
    translation = ( -0.04274, 1.28792, 0.08479 )
    )

)
Solution(
  Molecule(
    ensemble = barstar,
    rotation = ( 76.54, 179.22, 76.96 ),
    translation = ( -0.00081, -0.61612, 0.99607 )
    )
,
  Molecule(
    ensemble = barnase,
    rotation = ( 41.21, 179.63, 40.35 ),
    translation = ( 0.00224, -0.59432, -0.00061 )
    )
,
  Molecule(
    ensemble = barnase,
    rotation = ( 176.73, 48.01, 3.73 ),
    translation = ( -0.03417, 1.30175, 0.54315 )
    )
,
  Molecule(
    ensemble = barstar,
    rotation = ( 230.87, 36.36, 44.50 ),
    translation = ( -0.22116, 1.52177, 0.59395 )
    )
,
  Molecule(
    ensemble = barnase,
    rotation = ( 232.55, 34.96, 45.11 ),
    translation = ( -0.22841, 0.48240, 0.58824 )
    )
,
  Molecule(
    ensemble = barstar,
    rotation = ( 180.81, 51.69, 0.16 ),
    translation = ( -0.04034, 1.28861, 0.58031 )
    )

)
 unequal number of elements
BFACTOR
Bfactor(value = -4.861)
Bfactor(value = -3.673)
Bfactor(value = 14.354)
Bfactor(value = 5.476)
Bfactor(value = -5.000)
Bfactor(value = 1.962)
Bfactor(value = -9.328)
Bfactor(value = -5.055)
Bfactor(value = 17.022)
Bfactor(value = 0.356)
Bfactor(value = 1.056)
Bfactor(value = 20.385)
Bfactor(value = 2.548)
Bfactor(value = 10.534)
Bfactor(value = -4.262)
Bfactor(value = 5.075)
Bfactor(value = 2.555)
Bfactor(value = -4.861)
Bfactor(value = -3.673)
Bfactor(value = 14.354)
Bfactor(value = 5.476)
Bfactor(value = -5.000)
Bfactor(value = 1.962)
 unequal number of elements

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auto_pak_rnp_function

Name Previous version This version Status
SOLUTION_SCORES
LLGScore(value = 940.90)
LLGScore(value = 625.43)
LLGScore(value = 466.82)
LLGScore(value = 940.90)
 unequal number of elements

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vrms_refinement

Name Previous version This version Status
VRMS_RMS
VRMS(value = 0.598)
VRMS(value = 0.580)
VRMS(value = 0.579)
VRMS(value = 0.590)
VRMS(value = 0.998)
VRMS(value = 0.834)
VRMS(value = 0.598)
VRMS(value = 0.580)
 unequal number of elements
VRMS_ENSEMBLE
Text(value = barnase)
Text(value = barstar)
Text(value = barnase)
Text(value = barstar)
Text(value = barnase)
Text(value = barstar)
Text(value = barnase)
Text(value = barstar)
 unequal number of elements

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Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 6, unknowns: 0, disabled: 0 sections, 1 tests

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ERROR: incorrect results

Test 24: tst_rnp_barnase - script

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 206.240)
CellAxis(value = 43.510)
CellAxis(value = 83.690)
CellAngle(value = 90.00)
CellAngle(value = 107.42)
CellAngle(value = 90.00)
CellAxis(value = 206.240)
CellAxis(value = 43.510)
CellAxis(value = 83.690)
CellAngle(value = 90.00)
CellAngle(value = 107.42)
CellAngle(value = 90.00)
 OK

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solutions

Name Previous version This version Status
SOLUTION_COUNT Integer(value = 3) Integer(value = 1) 3 different from 1
SOLUTIONS
Solution(
  Molecule(
    ensemble = barstar,
    rotation = ( 76.54, 179.22, 76.96 ),
    translation = ( -0.00081, -0.61612, 0.99607 )
    )
,
  Molecule(
    ensemble = barnase,
    rotation = ( 41.21, 179.63, 40.35 ),
    translation = ( 0.00224, -0.59432, -0.00061 )
    )
,
  Molecule(
    ensemble = barnase,
    rotation = ( 176.73, 48.01, 3.73 ),
    translation = ( -0.03417, 1.30175, 0.54315 )
    )
,
  Molecule(
    ensemble = barstar,
    rotation = ( 230.87, 36.36, 44.50 ),
    translation = ( -0.22116, 1.52177, 0.59395 )
    )
,
  Molecule(
    ensemble = barnase,
    rotation = ( 232.55, 34.96, 45.11 ),
    translation = ( -0.22841, 0.48240, 0.58824 )
    )
,
  Molecule(
    ensemble = barstar,
    rotation = ( 180.81, 51.69, 0.16 ),
    translation = ( -0.04034, 1.28861, 0.58031 )
    )

)
Solution(
  Molecule(
    ensemble = barnase,
    rotation = ( 232.99, 34.88, 44.83 ),
    translation = ( -0.22903, 0.48069, 0.08952 )
    )
,
  Molecule(
    ensemble = barnase,
    rotation = ( 45.92, 179.20, 44.81 ),
    translation = ( 0.00266, -0.59407, 0.49757 )
    )
,
  Molecule(
    ensemble = barnase,
    rotation = ( 176.47, 48.08, 3.56 ),
    translation = ( -0.03230, 1.29732, 0.04559 )
    )
,
  Molecule(
    ensemble = barstar,
    rotation = ( 76.39, 179.35, 76.60 ),
    translation = ( -0.00011, -0.61317, 0.49650 )
    )
,
  Molecule(
    ensemble = barstar,
    rotation = ( 231.71, 36.57, 44.18 ),
    translation = ( -0.22307, 1.51268, 0.09618 )
    )

)
Solution(
  Molecule(
    ensemble = barnase,
    rotation = ( 236.24, 36.63, 44.34 ),
    translation = ( -0.23347, 0.17225, 0.09824 )
    )
,
  Molecule(
    ensemble = barnase,
    rotation = ( 75.23, 179.15, 73.79 ),
    translation = ( 0.00454, -0.59807, 0.49400 )
    )
,
  Molecule(
    ensemble = barnase,
    rotation = ( 176.80, 48.34, 4.53 ),
    translation = ( -0.03683, 1.30078, 0.03671 )
    )
,
  Molecule(
    ensemble = barstar,
    rotation = ( 90.70, 179.84, 90.69 ),
    translation = ( 0.00065, -0.61637, 0.49889 )
    )
,
  Molecule(
    ensemble = barstar,
    rotation = ( 232.84, 36.57, 44.20 ),
    translation = ( -0.22661, 1.48750, 0.09385 )
    )
,
  Molecule(
    ensemble = barstar,
    rotation = ( 181.25, 52.26, 0.28 ),
    translation = ( -0.04274, 1.28792, 0.08479 )
    )

)
Solution(
  Molecule(
    ensemble = barstar,
    rotation = ( 76.54, 179.22, 76.96 ),
    translation = ( -0.00081, -0.61612, 0.99607 )
    )
,
  Molecule(
    ensemble = barnase,
    rotation = ( 41.20, 179.63, 40.35 ),
    translation = ( 0.00224, -0.59432, -0.00061 )
    )
,
  Molecule(
    ensemble = barnase,
    rotation = ( 176.73, 48.01, 3.73 ),
    translation = ( -0.03417, 1.30175, 0.54315 )
    )
,
  Molecule(
    ensemble = barstar,
    rotation = ( 230.87, 36.36, 44.50 ),
    translation = ( -0.22116, 1.52177, 0.59395 )
    )
,
  Molecule(
    ensemble = barnase,
    rotation = ( 232.55, 34.96, 45.11 ),
    translation = ( -0.22841, 0.48240, 0.58824 )
    )
,
  Molecule(
    ensemble = barstar,
    rotation = ( 180.81, 51.69, 0.16 ),
    translation = ( -0.04034, 1.28861, 0.58031 )
    )

)
 unequal number of elements
BFACTOR
Bfactor(value = -4.861)
Bfactor(value = -3.673)
Bfactor(value = 14.354)
Bfactor(value = 5.476)
Bfactor(value = -5.000)
Bfactor(value = 1.962)
Bfactor(value = -9.328)
Bfactor(value = -5.055)
Bfactor(value = 17.022)
Bfactor(value = 0.356)
Bfactor(value = 1.056)
Bfactor(value = 20.385)
Bfactor(value = 2.548)
Bfactor(value = 10.534)
Bfactor(value = -4.262)
Bfactor(value = 5.075)
Bfactor(value = 2.555)
Bfactor(value = -4.861)
Bfactor(value = -3.673)
Bfactor(value = 14.354)
Bfactor(value = 5.476)
Bfactor(value = -5.000)
Bfactor(value = 1.962)
 unequal number of elements

Back to comparisons

auto_pak_rnp_function

Name Previous version This version Status
SOLUTION_SCORES
LLGScore(value = 940.90)
LLGScore(value = 625.43)
LLGScore(value = 466.82)
LLGScore(value = 940.90)
LLGScore(value = 625.40)
LLGScore(value = 466.80)
 OK

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vrms_refinement

Name Previous version This version Status
VRMS_RMS
VRMS(value = 0.598)
VRMS(value = 0.580)
VRMS(value = 0.579)
VRMS(value = 0.590)
VRMS(value = 0.998)
VRMS(value = 0.834)
VRMS(value = 0.599)
VRMS(value = 0.580)
 unequal number of elements
VRMS_ENSEMBLE
Text(value = barnase)
Text(value = barstar)
Text(value = barnase)
Text(value = barstar)
Text(value = barnase)
Text(value = barstar)
Text(value = barnase)
Text(value = barstar)
 unequal number of elements

Back to comparisons

Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 5, unknowns: 0, disabled: 0 sections, 1 tests

Back to test

ERROR: incorrect results

Test 25: tst_btf_beta_blip - python

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 75.110)
CellAxis(value = 75.110)
CellAxis(value = 133.310)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 120.00)
CellAxis(value = 75.110)
CellAxis(value = 75.110)
CellAxis(value = 133.310)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 120.00)
 OK

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solutions

Name Previous version This version Status
SOLUTION_ANNOTATIONS
Text(value = RFZ=3.0 TFZ=21.0)
Text(value = RFZ=3.0 TFZ=21.0)
 OK
SOLUTION_COUNT Integer(value = 1) Integer(value = 1) OK
SOLUTIONS
Solution(
  Molecule(
    ensemble = beta,
    rotation = ( 200.81, 41.34, 183.91 ),
    translation = ( -0.49538, -0.15798, -0.28099 )
    )
,
  Molecule(
    ensemble = blip,
    rotation = ( 43.70, 77.30, 116.70 ),
    translation = ( 0.91165, 0.31120, 0.90693 )
    )

)
Solution(
  Molecule(
    ensemble = beta,
    rotation = ( 200.81, 41.34, 183.91 ),
    translation = ( -0.49538, -0.15798, -0.28099 )
    )
,
  Molecule(
    ensemble = blip,
    rotation = ( 43.70, 77.30, 116.70 ),
    translation = ( 0.91165, 0.31120, 0.90693 )
    )

)
 OK
BFACTOR
Bfactor(value = 0.000)
Bfactor(value = 0.000)
Bfactor(value = 0.000)
Bfactor(value = 0.000)
 OK

Back to comparisons

translation_function

Name Previous version This version Status
SOLUTION_SCORES
TFScore(value = -2966.257)
TFScore(value = -2966.257)
 OK
SOLUTION_Z_SCORES
ZScore(value = 21.0128)
ZScore(value = 21.0128)
 OK

Back to comparisons

Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

Back to test

OK

Test 26: tst_btf_beta_blip - script

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 75.110)
CellAxis(value = 75.110)
CellAxis(value = 133.310)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 120.00)
CellAxis(value = 75.110)
CellAxis(value = 75.110)
CellAxis(value = 133.310)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 120.00)
 OK

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solutions

Name Previous version This version Status
SOLUTION_ANNOTATIONS
Text(value = RFZ=3.0 TFZ=21.0)
Text(value = RFZ=3.0 TFZ=21.0)
 OK
SOLUTION_COUNT Integer(value = 1) Integer(value = 1) OK
SOLUTIONS
Solution(
  Molecule(
    ensemble = beta,
    rotation = ( 200.81, 41.34, 183.91 ),
    translation = ( -0.49538, -0.15798, -0.28099 )
    )
,
  Molecule(
    ensemble = blip,
    rotation = ( 43.70, 77.30, 116.70 ),
    translation = ( 0.91165, 0.31120, 0.90693 )
    )

)
Solution(
  Molecule(
    ensemble = beta,
    rotation = ( 200.81, 41.34, 183.91 ),
    translation = ( -0.49538, -0.15798, -0.28099 )
    )
,
  Molecule(
    ensemble = blip,
    rotation = ( 43.70, 77.30, 116.70 ),
    translation = ( 0.91165, 0.31120, 0.90693 )
    )

)
 OK
BFACTOR
Bfactor(value = 0.000)
Bfactor(value = 0.000)
Bfactor(value = 0.000)
Bfactor(value = 0.000)
 OK

Back to comparisons

translation_function

Name Previous version This version Status
SOLUTION_SCORES
TFScore(value = -2966.257)
TFScore(value = -2966.260)
 OK
SOLUTION_Z_SCORES
ZScore(value = 21.0128)
ZScore(value = 21.0100)
 OK

Back to comparisons

Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

Back to test

OK

Test 27: tstb_ep_p9 - python

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

sad_specific_statistics

Name Previous version This version Status
F_ELEM
Text(value = SE)
Text(value = SE)
 OK
F_PRIME
ScatteringFactor(value = -6.00)
ScatteringFactor(value = -6.00)
 OK
F_DOUBLEPRIME
ScatteringFactor(value = 4.84)
ScatteringFactor(value = 4.84)
 OK

Back to comparisons

ep_dataset_statistics

Name Previous version This version Status
MILLER_SIZE Integer(value = 4339) Integer(value = 4339) OK

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ep_phasing_statistics

Name Previous version This version Status
ATOMS_COUNT Integer(value = 4) Integer(value = 4) OK
LLG SAD_LLG(value = -1025.3) SAD_LLG(value = -1025.3) OK
ATOMS AtomSet(
  Atom SE(
    coords = ( -0.61286, 0.32007, 0.98731 ),
    occ = 1.479,
    uiso = 0.2716
    )
,
  Atom SE(
    coords = ( -0.70664, -0.16452, 1.08018 ),
    occ = 1.320,
    uiso = 0.3208
    )
,
  Atom SE(
    coords = ( -0.26213, 0.18533, 1.01649 ),
    occ = 1.281,
    uiso = 0.2600
    )
,
  Atom SE(
    coords = ( -0.02820, -0.75729, -0.10011 ),
    occ = 0.234,
    uiso = 0.1875
    )

)		 AtomSet(
  Atom SE(
    coords = ( -0.61286, 0.32007, 0.98731 ),
    occ = 1.479,
    uiso = 0.2716
    )
,
  Atom SE(
    coords = ( -0.70664, -0.16452, 1.08018 ),
    occ = 1.320,
    uiso = 0.3208
    )
,
  Atom SE(
    coords = ( -0.26213, 0.18533, 1.01649 ),
    occ = 1.281,
    uiso = 0.2600
    )
,
  Atom SE(
    coords = ( -0.02820, -0.75729, -0.10011 ),
    occ = 0.234,
    uiso = 0.1875
    )

)		 OK

Back to comparisons

Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

Back to test

OK

Test 28: tstb_ep_p9 - script

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

sad_specific_statistics

Name Previous version This version Status
F_ELEM
Text(value = SE)
Text(value = SE)
 OK
F_PRIME
ScatteringFactor(value = -6.00)
ScatteringFactor(value = -6.00)
 OK
F_DOUBLEPRIME
ScatteringFactor(value = 4.84)
ScatteringFactor(value = 4.84)
 OK

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ep_dataset_statistics

Name Previous version This version Status
MILLER_SIZE Integer(value = 4339) Integer(value = 4339) OK

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ep_phasing_statistics

Name Previous version This version Status
ATOMS_COUNT Integer(value = 4) Integer(value = 4) OK
LLG SAD_LLG(value = -1025.3) SAD_LLG(value = -1025.2) OK
ATOMS AtomSet(
  Atom SE(
    coords = ( -0.61286, 0.32007, 0.98731 ),
    occ = 1.479,
    uiso = 0.2716
    )
,
  Atom SE(
    coords = ( -0.70664, -0.16452, 1.08018 ),
    occ = 1.320,
    uiso = 0.3208
    )
,
  Atom SE(
    coords = ( -0.26213, 0.18533, 1.01649 ),
    occ = 1.281,
    uiso = 0.2600
    )
,
  Atom SE(
    coords = ( -0.02820, -0.75729, -0.10011 ),
    occ = 0.234,
    uiso = 0.1875
    )

)		 AtomSet(
  Atom SE(
    coords = ( 0.61290, -0.32010, -0.98730 ),
    occ = 1.480,
    uiso = 0.2717
    )
,
  Atom SE(
    coords = ( 0.70660, 0.16450, -1.08020 ),
    occ = 1.320,
    uiso = 0.3208
    )
,
  Atom SE(
    coords = ( 0.26210, -0.18530, -1.01650 ),
    occ = 1.280,
    uiso = 0.2599
    )
,
  Atom SE(
    coords = ( 0.02820, 0.75730, 0.10010 ),
    occ = 0.230,
    uiso = 0.1874
    )

)		 OK

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Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

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OK

Test 29: tst_mr_atom_fullsearch_pdb - python

Jump to output, comparison, summary or Overview of tests

Output:

Back to test

Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

ep_dataset_statistics

Name Previous version This version Status
MILLER_SIZE Integer(value = 32226) Integer(value = 32226) OK

Back to comparisons

ep_phasing_statistics

Name Previous version This version Status
ATOMS_COUNT Integer(value = 111) Integer(value = 111) OK
LLG SAD_LLG(value = -4780.8) SAD_LLG(value = -4780.8) OK
ATOMS AtomSet(
  Atom S(
    coords = ( 0.90752, 0.39986, 0.35131 ),
    occ = 3.721,
    uiso = 0.0680
    )
,
  Atom S(
    coords = ( 0.57178, 0.52135, 0.48642 ),
    occ = 0.928,
    uiso = 0.0822
    )
,
  Atom N(
    coords = ( 0.08916, 0.53630, 0.28845 ),
    occ = 2.448,
    uiso = 0.0553
    )
,
  Atom N(
    coords = ( 0.04377, 0.53589, 0.37822 ),
    occ = 0.811,
    uiso = 0.0280
    )
,
  Atom N(
    coords = ( 0.04127, 0.39439, 0.23907 ),
    occ = 0.576,
    uiso = 0.0365
    )
,
  Atom N(
    coords = ( 0.24889, 0.52680, 0.36759 ),
    occ = 1.706,
    uiso = 0.0700
    )
,
  Atom N(
    coords = ( 0.26889, 0.65347, 0.51444 ),
    occ = 1.140,
    uiso = 0.0456
    )
,
  Atom N(
    coords = ( 0.20158, 0.48685, 0.68306 ),
    occ = 1.409,
    uiso = 0.0664
    )
,
  Atom N(
    coords = ( 0.22032, 0.59099, 0.42787 ),
    occ = 1.239,
    uiso = 0.0520
    )
,
  Atom N(
    coords = ( 0.11370, 0.53078, 0.09292 ),
    occ = 0.994,
    uiso = 0.0567
    )
,
  Atom N(
    coords = ( 0.26019, 0.64765, 0.18333 ),
    occ = 0.726,
    uiso = 0.0195
    )
,
  Atom N(
    coords = ( 0.26095, 0.67466, 0.45192 ),
    occ = 1.399,
    uiso = 0.0658
    )
,
  Atom N(
    coords = ( 0.12840, 0.56525, 0.68379 ),
    occ = 1.582,
    uiso = 0.0874
    )
,
  Atom N(
    coords = ( 0.16007, 0.56795, 0.47498 ),
    occ = 0.828,
    uiso = 0.0221
    )
,
  Atom N(
    coords = ( 0.07406, 0.51923, 0.40419 ),
    occ = 1.397,
    uiso = 0.0624
    )
,
  Atom N(
    coords = ( 0.23027, 0.60389, 0.49204 ),
    occ = 1.038,
    uiso = 0.0478
    )
,
  Atom N(
    coords = ( 0.15648, 0.52797, 0.66206 ),
    occ = 1.048,
    uiso = 0.0538
    )
,
  Atom N(
    coords = ( 0.08174, 0.46029, 0.36101 ),
    occ = 1.287,
    uiso = 0.0659
    )
,
  Atom N(
    coords = ( 0.01408, 0.50596, 0.26066 ),
    occ = 1.585,
    uiso = 0.0881
    )
,
  Atom N(
    coords = ( 0.04925, 0.47940, 0.34265 ),
    occ = 1.719,
    uiso = 0.0947
    )
,
  Atom N(
    coords = ( -0.00421, 0.44806, 0.28093 ),
    occ = 0.469,
    uiso = 0.0303
    )
,
  Atom N(
    coords = ( 0.16042, 0.55189, 0.41921 ),
    occ = 0.934,
    uiso = 0.0564
    )
,
  Atom N(
    coords = ( 0.01529, 0.53449, 0.43745 ),
    occ = 1.417,
    uiso = 0.0710
    )
,
  Atom N(
    coords = ( 0.09819, 0.48826, 0.70892 ),
    occ = 1.791,
    uiso = 0.1077
    )
,
  Atom N(
    coords = ( 0.16414, 0.50156, 0.62371 ),
    occ = 1.511,
    uiso = 0.0699
    )
,
  Atom N(
    coords = ( 0.17896, 0.54264, 0.37271 ),
    occ = 0.904,
    uiso = 0.0586
    )
,
  Atom N(
    coords = ( 0.01117, 0.52859, 0.24439 ),
    occ = 0.453,
    uiso = 0.0090
    )
,
  Atom N(
    coords = ( 0.31771, 0.64238, 0.44115 ),
    occ = 0.629,
    uiso = 0.0236
    )
,
  Atom N(
    coords = ( 0.04658, 0.39260, 0.45915 ),
    occ = 0.716,
    uiso = 0.0420
    )
,
  Atom N(
    coords = ( 0.13206, 0.55285, 0.43336 ),
    occ = 1.081,
    uiso = 0.0514
    )
,
  Atom N(
    coords = ( 0.02888, 0.44289, 0.38288 ),
    occ = 1.744,
    uiso = 0.1082
    )
,
  Atom N(
    coords = ( 0.22602, 0.53614, 0.85035 ),
    occ = 0.846,
    uiso = 0.0396
    )
,
  Atom N(
    coords = ( 0.08860, 0.43639, 0.28726 ),
    occ = 0.356,
    uiso = 0.0013
    )
,
  Atom N(
    coords = ( 0.31078, 0.62754, 0.79441 ),
    occ = 1.068,
    uiso = 0.0464
    )
,
  Atom N(
    coords = ( 0.00909, 0.36876, 0.23139 ),
    occ = 0.638,
    uiso = 0.0364
    )
,
  Atom N(
    coords = ( 0.27968, 0.62389, 0.85483 ),
    occ = 0.888,
    uiso = 0.0395
    )
,
  Atom N(
    coords = ( 0.08287, 0.44822, 0.64465 ),
    occ = 1.489,
    uiso = 0.0812
    )
,
  Atom N(
    coords = ( 0.00397, 0.55701, 0.99254 ),
    occ = 0.798,
    uiso = 0.0421
    )
,
  Atom N(
    coords = ( 0.12487, 0.60580, 0.39054 ),
    occ = 1.465,
    uiso = 0.0793
    )
,
  Atom N(
    coords = ( 0.06049, 0.44012, 0.29183 ),
    occ = 0.859,
    uiso = 0.0509
    )
,
  Atom N(
    coords = ( 0.01305, 0.48490, 0.40451 ),
    occ = 0.715,
    uiso = 0.0441
    )
,
  Atom N(
    coords = ( 0.06162, 0.37502, 0.19762 ),
    occ = 0.851,
    uiso = 0.0570
    )
,
  Atom N(
    coords = ( 0.03530, 0.63188, -0.00197 ),
    occ = 1.267,
    uiso = 0.0928
    )
,
  Atom N(
    coords = ( 0.09028, 0.50105, 0.64109 ),
    occ = 1.019,
    uiso = 0.0735
    )
,
  Atom N(
    coords = ( 0.27558, 0.56759, 0.82746 ),
    occ = 0.729,
    uiso = 0.0308
    )
,
  Atom N(
    coords = ( 0.06551, 0.47595, 0.12560 ),
    occ = 1.230,
    uiso = 0.0780
    )
,
  Atom N(
    coords = ( 0.30359, 0.68827, 0.82630 ),
    occ = 1.810,
    uiso = 0.0770
    )
,
  Atom N(
    coords = ( 0.14532, 0.47138, 0.69357 ),
    occ = 0.957,
    uiso = 0.0643
    )
,
  Atom N(
    coords = ( 0.02461, 0.30685, 0.21959 ),
    occ = 1.440,
    uiso = 0.0929
    )
,
  Atom N(
    coords = ( 0.12673, 0.54631, 0.61099 ),
    occ = 1.110,
    uiso = 0.0776
    )
,
  Atom N(
    coords = ( 0.00875, 0.57423, 0.62812 ),
    occ = 0.589,
    uiso = 0.0457
    )
,
  Atom N(
    coords = ( 0.26744, 0.67766, 0.31493 ),
    occ = 1.433,
    uiso = 0.1058
    )
,
  Atom N(
    coords = ( 0.28577, 0.62066, 0.45631 ),
    occ = 1.043,
    uiso = 0.0529
    )
,
  Atom N(
    coords = ( 0.19021, 0.72456, 0.96004 ),
    occ = 1.172,
    uiso = 0.0865
    )
,
  Atom N(
    coords = ( 0.02202, 0.57525, 0.16164 ),
    occ = 1.250,
    uiso = 0.1014
    )
,
  Atom N(
    coords = ( 0.05882, 0.57863, 0.20063 ),
    occ = 0.370,
    uiso = 0.0033
    )
,
  Atom N(
    coords = ( 0.18947, 0.61476, 0.41599 ),
    occ = 0.956,
    uiso = 0.0448
    )
,
  Atom N(
    coords = ( 0.23214, 0.47792, 0.61572 ),
    occ = 0.722,
    uiso = 0.0462
    )
,
  Atom N(
    coords = ( -0.00029, 0.40289, 0.20173 ),
    occ = 0.838,
    uiso = 0.0448
    )
,
  Atom N(
    coords = ( 0.22035, 0.76241, 0.99319 ),
    occ = 1.190,
    uiso = 0.0709
    )
,
  Atom N(
    coords = ( 0.13780, 0.43621, 0.69779 ),
    occ = 0.790,
    uiso = 0.0626
    )
,
  Atom N(
    coords = ( 0.08999, 0.62068, 0.42895 ),
    occ = 0.509,
    uiso = 0.0181
    )
,
  Atom N(
    coords = ( 0.18969, 0.63574, 0.51692 ),
    occ = 0.995,
    uiso = 0.0670
    )
,
  Atom N(
    coords = ( 0.09666, 0.35509, 0.43011 ),
    occ = 1.574,
    uiso = 0.0977
    )
,
  Atom N(
    coords = ( 0.15032, 0.54227, 0.39009 ),
    occ = 0.845,
    uiso = 0.0438
    )
,
  Atom N(
    coords = ( 0.21295, 0.60182, 0.74016 ),
    occ = 0.665,
    uiso = 0.0245
    )
,
  Atom N(
    coords = ( 0.31001, 0.65086, 0.41329 ),
    occ = 0.510,
    uiso = 0.0220
    )
,
  Atom N(
    coords = ( 0.06907, 0.59015, 0.66793 ),
    occ = 0.712,
    uiso = 0.0431
    )
,
  Atom N(
    coords = ( 0.14206, 0.78012, 0.97874 ),
    occ = 0.766,
    uiso = 0.0640
    )
,
  Atom N(
    coords = ( 0.20939, 0.58804, 0.69278 ),
    occ = 0.567,
    uiso = 0.0246
    )
,
  Atom N(
    coords = ( 0.01180, 0.34306, 0.49905 ),
    occ = 1.113,
    uiso = 0.0748
    )
,
  Atom N(
    coords = ( 0.15826, 0.40262, 0.67448 ),
    occ = 1.172,
    uiso = 0.0760
    )
,
  Atom N(
    coords = ( 0.21812, 0.74886, 0.96861 ),
    occ = 0.636,
    uiso = 0.0467
    )
,
  Atom N(
    coords = ( 0.21801, 0.64763, 0.78118 ),
    occ = 0.970,
    uiso = 0.0503
    )
,
  Atom N(
    coords = ( 0.18802, 0.74855, 0.90001 ),
    occ = 1.194,
    uiso = 0.0786
    )
,
  Atom N(
    coords = ( 0.20760, 0.52932, 0.50651 ),
    occ = 0.549,
    uiso = 0.0187
    )
,
  Atom N(
    coords = ( 0.17330, 0.65455, 0.93234 ),
    occ = 0.586,
    uiso = 0.0472
    )
,
  Atom N(
    coords = ( 0.26002, 0.72124, 0.93426 ),
    occ = 0.704,
    uiso = 0.0382
    )
,
  Atom N(
    coords = ( 0.18941, 0.40910, 0.61017 ),
    occ = 1.086,
    uiso = 0.0580
    )
,
  Atom N(
    coords = ( 0.02051, 0.33521, 0.39859 ),
    occ = 1.021,
    uiso = 0.0589
    )
,
  Atom N(
    coords = ( 0.13664, 0.62943, 0.45938 ),
    occ = 0.888,
    uiso = 0.0496
    )
,
  Atom N(
    coords = ( 0.28290, 0.65978, 0.36504 ),
    occ = 0.999,
    uiso = 0.0543
    )
,
  Atom N(
    coords = ( 0.24392, 0.51524, 0.61693 ),
    occ = 1.028,
    uiso = 0.0737
    )
,
  Atom N(
    coords = ( 0.14503, 0.69481, 0.89310 ),
    occ = 1.155,
    uiso = 0.0777
    )
,
  Atom N(
    coords = ( 0.20632, 0.64506, 0.46837 ),
    occ = 0.869,
    uiso = 0.0410
    )
,
  Atom N(
    coords = ( 0.07132, 0.41724, 0.43765 ),
    occ = 0.660,
    uiso = 0.0365
    )
,
  Atom N(
    coords = ( 0.00158, 0.58005, 0.39835 ),
    occ = 0.970,
    uiso = 0.0756
    )
,
  Atom N(
    coords = ( 0.28655, 0.61059, 0.48162 ),
    occ = 0.762,
    uiso = 0.0336
    )
,
  Atom N(
    coords = ( 0.04818, 0.36245, 0.46121 ),
    occ = 0.923,
    uiso = 0.0806
    )
,
  Atom N(
    coords = ( 0.16174, 0.53109, 0.95482 ),
    occ = 0.294,
    uiso = 0.0125
    )
,
  Atom N(
    coords = ( 0.17704, 0.49394, 0.68343 ),
    occ = 0.436,
    uiso = 0.0282
    )
,
  Atom N(
    coords = ( 0.18494, 0.52755, 0.67582 ),
    occ = 0.906,
    uiso = 0.0631
    )
,
  Atom N(
    coords = ( 0.06294, 0.53035, 0.07207 ),
    occ = 0.795,
    uiso = 0.0481
    )
,
  Atom N(
    coords = ( 0.11197, 0.54018, 0.16497 ),
    occ = 0.791,
    uiso = 0.0523
    )
,
  Atom N(
    coords = ( 0.01163, 0.57898, 0.93927 ),
    occ = 0.469,
    uiso = 0.0112
    )
,
  Atom N(
    coords = ( 0.23021, 0.65795, 0.44641 ),
    occ = 0.455,
    uiso = 0.0094
    )
,
  Atom N(
    coords = ( 0.25430, 0.71992, 0.90666 ),
    occ = 0.551,
    uiso = 0.0337
    )
,
  Atom N(
    coords = ( 0.06889, 0.56080, 0.20269 ),
    occ = 1.063,
    uiso = 0.0639
    )
,
  Atom N(
    coords = ( 0.16267, 0.43170, 0.38978 ),
    occ = 0.874,
    uiso = 0.0814
    )
,
  Atom N(
    coords = ( 0.11738, 0.51152, 0.62193 ),
    occ = 0.373,
    uiso = 0.0013
    )
,
  Atom N(
    coords = ( 0.14380, 0.75609, 0.93691 ),
    occ = 1.038,
    uiso = 0.0772
    )
,
  Atom N(
    coords = ( 0.16187, 0.55185, 0.06649 ),
    occ = 0.859,
    uiso = 0.0606
    )
,
  Atom N(
    coords = ( 0.21804, 0.65211, 0.49516 ),
    occ = 0.668,
    uiso = 0.0396
    )
,
  Atom N(
    coords = ( 0.03492, 0.51860, 0.23905 ),
    occ = 0.126,
    uiso = 0.0369
    )
,
  Atom N(
    coords = ( 0.03836, 0.56655, 0.24968 ),
    occ = 0.552,
    uiso = 0.0398
    )
,
  Atom N(
    coords = ( 0.19306, 0.55023, 0.70162 ),
    occ = 0.710,
    uiso = 0.0539
    )
,
  Atom N(
    coords = ( 0.31193, 0.64955, 0.19058 ),
    occ = 0.776,
    uiso = 0.0387
    )
,
  Atom N(
    coords = ( 0.14414, 0.41948, 0.67309 ),
    occ = 0.370,
    uiso = 0.0091
    )
,
  Atom N(
    coords = ( 0.17183, 0.77721, 0.98932 ),
    occ = 0.500,
    uiso = 0.0366
    )
,
  Atom N(
    coords = ( 0.04638, 0.46042, 0.67123 ),
    occ = 0.710,
    uiso = 0.0464
    )
,
  Atom N(
    coords = ( 0.24835, 0.57685, 0.10504 ),
    occ = 1.058,
    uiso = 0.0731
    )

)		 AtomSet(
  Atom S(
    coords = ( 0.90752, 0.39986, 0.35131 ),
    occ = 3.721,
    uiso = 0.0680
    )
,
  Atom S(
    coords = ( 0.57178, 0.52135, 0.48642 ),
    occ = 0.928,
    uiso = 0.0822
    )
,
  Atom N(
    coords = ( 0.08916, 0.53630, 0.28845 ),
    occ = 2.448,
    uiso = 0.0553
    )
,
  Atom N(
    coords = ( 0.04377, 0.53589, 0.37822 ),
    occ = 0.811,
    uiso = 0.0280
    )
,
  Atom N(
    coords = ( 0.04127, 0.39439, 0.23907 ),
    occ = 0.576,
    uiso = 0.0365
    )
,
  Atom N(
    coords = ( 0.24889, 0.52680, 0.36759 ),
    occ = 1.706,
    uiso = 0.0700
    )
,
  Atom N(
    coords = ( 0.26889, 0.65347, 0.51444 ),
    occ = 1.140,
    uiso = 0.0456
    )
,
  Atom N(
    coords = ( 0.20158, 0.48685, 0.68306 ),
    occ = 1.409,
    uiso = 0.0664
    )
,
  Atom N(
    coords = ( 0.22032, 0.59099, 0.42787 ),
    occ = 1.239,
    uiso = 0.0520
    )
,
  Atom N(
    coords = ( 0.11370, 0.53078, 0.09292 ),
    occ = 0.994,
    uiso = 0.0567
    )
,
  Atom N(
    coords = ( 0.26019, 0.64765, 0.18333 ),
    occ = 0.726,
    uiso = 0.0195
    )
,
  Atom N(
    coords = ( 0.26095, 0.67466, 0.45192 ),
    occ = 1.399,
    uiso = 0.0658
    )
,
  Atom N(
    coords = ( 0.12840, 0.56525, 0.68379 ),
    occ = 1.582,
    uiso = 0.0874
    )
,
  Atom N(
    coords = ( 0.16007, 0.56795, 0.47498 ),
    occ = 0.828,
    uiso = 0.0221
    )
,
  Atom N(
    coords = ( 0.07406, 0.51923, 0.40419 ),
    occ = 1.397,
    uiso = 0.0624
    )
,
  Atom N(
    coords = ( 0.23027, 0.60389, 0.49204 ),
    occ = 1.038,
    uiso = 0.0478
    )
,
  Atom N(
    coords = ( 0.15648, 0.52797, 0.66206 ),
    occ = 1.048,
    uiso = 0.0538
    )
,
  Atom N(
    coords = ( 0.08174, 0.46029, 0.36101 ),
    occ = 1.287,
    uiso = 0.0659
    )
,
  Atom N(
    coords = ( 0.01408, 0.50596, 0.26066 ),
    occ = 1.585,
    uiso = 0.0881
    )
,
  Atom N(
    coords = ( 0.04925, 0.47940, 0.34265 ),
    occ = 1.719,
    uiso = 0.0947
    )
,
  Atom N(
    coords = ( -0.00421, 0.44806, 0.28093 ),
    occ = 0.469,
    uiso = 0.0303
    )
,
  Atom N(
    coords = ( 0.16042, 0.55189, 0.41921 ),
    occ = 0.934,
    uiso = 0.0564
    )
,
  Atom N(
    coords = ( 0.01529, 0.53449, 0.43745 ),
    occ = 1.417,
    uiso = 0.0710
    )
,
  Atom N(
    coords = ( 0.09819, 0.48826, 0.70892 ),
    occ = 1.791,
    uiso = 0.1077
    )
,
  Atom N(
    coords = ( 0.16414, 0.50156, 0.62371 ),
    occ = 1.511,
    uiso = 0.0699
    )
,
  Atom N(
    coords = ( 0.17896, 0.54264, 0.37271 ),
    occ = 0.904,
    uiso = 0.0586
    )
,
  Atom N(
    coords = ( 0.01117, 0.52859, 0.24439 ),
    occ = 0.453,
    uiso = 0.0090
    )
,
  Atom N(
    coords = ( 0.31771, 0.64238, 0.44115 ),
    occ = 0.629,
    uiso = 0.0236
    )
,
  Atom N(
    coords = ( 0.04658, 0.39260, 0.45915 ),
    occ = 0.716,
    uiso = 0.0420
    )
,
  Atom N(
    coords = ( 0.13206, 0.55285, 0.43336 ),
    occ = 1.081,
    uiso = 0.0514
    )
,
  Atom N(
    coords = ( 0.02888, 0.44289, 0.38288 ),
    occ = 1.744,
    uiso = 0.1082
    )
,
  Atom N(
    coords = ( 0.22602, 0.53614, 0.85035 ),
    occ = 0.846,
    uiso = 0.0396
    )
,
  Atom N(
    coords = ( 0.08860, 0.43639, 0.28726 ),
    occ = 0.356,
    uiso = 0.0013
    )
,
  Atom N(
    coords = ( 0.31078, 0.62754, 0.79441 ),
    occ = 1.068,
    uiso = 0.0464
    )
,
  Atom N(
    coords = ( 0.00909, 0.36876, 0.23139 ),
    occ = 0.638,
    uiso = 0.0364
    )
,
  Atom N(
    coords = ( 0.27968, 0.62389, 0.85483 ),
    occ = 0.888,
    uiso = 0.0395
    )
,
  Atom N(
    coords = ( 0.08287, 0.44822, 0.64465 ),
    occ = 1.489,
    uiso = 0.0812
    )
,
  Atom N(
    coords = ( 0.00397, 0.55701, 0.99254 ),
    occ = 0.798,
    uiso = 0.0421
    )
,
  Atom N(
    coords = ( 0.12487, 0.60580, 0.39054 ),
    occ = 1.465,
    uiso = 0.0793
    )
,
  Atom N(
    coords = ( 0.06049, 0.44012, 0.29183 ),
    occ = 0.859,
    uiso = 0.0509
    )
,
  Atom N(
    coords = ( 0.01305, 0.48490, 0.40451 ),
    occ = 0.715,
    uiso = 0.0441
    )
,
  Atom N(
    coords = ( 0.06162, 0.37502, 0.19762 ),
    occ = 0.851,
    uiso = 0.0570
    )
,
  Atom N(
    coords = ( 0.03530, 0.63188, -0.00197 ),
    occ = 1.267,
    uiso = 0.0928
    )
,
  Atom N(
    coords = ( 0.09028, 0.50105, 0.64109 ),
    occ = 1.019,
    uiso = 0.0735
    )
,
  Atom N(
    coords = ( 0.27558, 0.56759, 0.82746 ),
    occ = 0.729,
    uiso = 0.0308
    )
,
  Atom N(
    coords = ( 0.06551, 0.47595, 0.12560 ),
    occ = 1.230,
    uiso = 0.0780
    )
,
  Atom N(
    coords = ( 0.30359, 0.68827, 0.82630 ),
    occ = 1.810,
    uiso = 0.0770
    )
,
  Atom N(
    coords = ( 0.14532, 0.47138, 0.69357 ),
    occ = 0.957,
    uiso = 0.0643
    )
,
  Atom N(
    coords = ( 0.02461, 0.30685, 0.21959 ),
    occ = 1.440,
    uiso = 0.0929
    )
,
  Atom N(
    coords = ( 0.12673, 0.54631, 0.61099 ),
    occ = 1.110,
    uiso = 0.0776
    )
,
  Atom N(
    coords = ( 0.00875, 0.57423, 0.62812 ),
    occ = 0.589,
    uiso = 0.0457
    )
,
  Atom N(
    coords = ( 0.26744, 0.67766, 0.31493 ),
    occ = 1.433,
    uiso = 0.1058
    )
,
  Atom N(
    coords = ( 0.28577, 0.62066, 0.45631 ),
    occ = 1.043,
    uiso = 0.0529
    )
,
  Atom N(
    coords = ( 0.19021, 0.72456, 0.96004 ),
    occ = 1.172,
    uiso = 0.0865
    )
,
  Atom N(
    coords = ( 0.02202, 0.57525, 0.16164 ),
    occ = 1.250,
    uiso = 0.1014
    )
,
  Atom N(
    coords = ( 0.05882, 0.57863, 0.20063 ),
    occ = 0.370,
    uiso = 0.0033
    )
,
  Atom N(
    coords = ( 0.18947, 0.61476, 0.41599 ),
    occ = 0.956,
    uiso = 0.0448
    )
,
  Atom N(
    coords = ( 0.23214, 0.47792, 0.61572 ),
    occ = 0.722,
    uiso = 0.0462
    )
,
  Atom N(
    coords = ( -0.00029, 0.40289, 0.20173 ),
    occ = 0.838,
    uiso = 0.0448
    )
,
  Atom N(
    coords = ( 0.22035, 0.76241, 0.99319 ),
    occ = 1.190,
    uiso = 0.0709
    )
,
  Atom N(
    coords = ( 0.13780, 0.43621, 0.69779 ),
    occ = 0.790,
    uiso = 0.0626
    )
,
  Atom N(
    coords = ( 0.08999, 0.62068, 0.42895 ),
    occ = 0.509,
    uiso = 0.0181
    )
,
  Atom N(
    coords = ( 0.18969, 0.63574, 0.51692 ),
    occ = 0.995,
    uiso = 0.0670
    )
,
  Atom N(
    coords = ( 0.09666, 0.35509, 0.43011 ),
    occ = 1.574,
    uiso = 0.0977
    )
,
  Atom N(
    coords = ( 0.15032, 0.54227, 0.39009 ),
    occ = 0.845,
    uiso = 0.0438
    )
,
  Atom N(
    coords = ( 0.21295, 0.60182, 0.74016 ),
    occ = 0.665,
    uiso = 0.0245
    )
,
  Atom N(
    coords = ( 0.31001, 0.65086, 0.41329 ),
    occ = 0.510,
    uiso = 0.0220
    )
,
  Atom N(
    coords = ( 0.06907, 0.59015, 0.66793 ),
    occ = 0.712,
    uiso = 0.0431
    )
,
  Atom N(
    coords = ( 0.14206, 0.78012, 0.97874 ),
    occ = 0.766,
    uiso = 0.0640
    )
,
  Atom N(
    coords = ( 0.20939, 0.58804, 0.69278 ),
    occ = 0.567,
    uiso = 0.0246
    )
,
  Atom N(
    coords = ( 0.01180, 0.34306, 0.49905 ),
    occ = 1.113,
    uiso = 0.0748
    )
,
  Atom N(
    coords = ( 0.15826, 0.40262, 0.67448 ),
    occ = 1.172,
    uiso = 0.0760
    )
,
  Atom N(
    coords = ( 0.21812, 0.74886, 0.96861 ),
    occ = 0.636,
    uiso = 0.0467
    )
,
  Atom N(
    coords = ( 0.21801, 0.64763, 0.78118 ),
    occ = 0.970,
    uiso = 0.0503
    )
,
  Atom N(
    coords = ( 0.18802, 0.74855, 0.90001 ),
    occ = 1.194,
    uiso = 0.0786
    )
,
  Atom N(
    coords = ( 0.20760, 0.52932, 0.50651 ),
    occ = 0.549,
    uiso = 0.0187
    )
,
  Atom N(
    coords = ( 0.17330, 0.65455, 0.93234 ),
    occ = 0.586,
    uiso = 0.0472
    )
,
  Atom N(
    coords = ( 0.26002, 0.72124, 0.93426 ),
    occ = 0.704,
    uiso = 0.0382
    )
,
  Atom N(
    coords = ( 0.18941, 0.40910, 0.61017 ),
    occ = 1.086,
    uiso = 0.0580
    )
,
  Atom N(
    coords = ( 0.02051, 0.33521, 0.39859 ),
    occ = 1.021,
    uiso = 0.0589
    )
,
  Atom N(
    coords = ( 0.13664, 0.62943, 0.45938 ),
    occ = 0.888,
    uiso = 0.0496
    )
,
  Atom N(
    coords = ( 0.28290, 0.65978, 0.36504 ),
    occ = 0.999,
    uiso = 0.0543
    )
,
  Atom N(
    coords = ( 0.24392, 0.51524, 0.61693 ),
    occ = 1.028,
    uiso = 0.0737
    )
,
  Atom N(
    coords = ( 0.14503, 0.69481, 0.89310 ),
    occ = 1.155,
    uiso = 0.0777
    )
,
  Atom N(
    coords = ( 0.20632, 0.64506, 0.46837 ),
    occ = 0.869,
    uiso = 0.0410
    )
,
  Atom N(
    coords = ( 0.07132, 0.41724, 0.43765 ),
    occ = 0.660,
    uiso = 0.0365
    )
,
  Atom N(
    coords = ( 0.00158, 0.58005, 0.39835 ),
    occ = 0.970,
    uiso = 0.0756
    )
,
  Atom N(
    coords = ( 0.28655, 0.61059, 0.48162 ),
    occ = 0.762,
    uiso = 0.0336
    )
,
  Atom N(
    coords = ( 0.04818, 0.36245, 0.46121 ),
    occ = 0.923,
    uiso = 0.0806
    )
,
  Atom N(
    coords = ( 0.16174, 0.53109, 0.95482 ),
    occ = 0.294,
    uiso = 0.0125
    )
,
  Atom N(
    coords = ( 0.17704, 0.49394, 0.68343 ),
    occ = 0.436,
    uiso = 0.0282
    )
,
  Atom N(
    coords = ( 0.18494, 0.52755, 0.67582 ),
    occ = 0.906,
    uiso = 0.0631
    )
,
  Atom N(
    coords = ( 0.06294, 0.53035, 0.07207 ),
    occ = 0.795,
    uiso = 0.0481
    )
,
  Atom N(
    coords = ( 0.11197, 0.54018, 0.16497 ),
    occ = 0.791,
    uiso = 0.0523
    )
,
  Atom N(
    coords = ( 0.01163, 0.57898, 0.93927 ),
    occ = 0.469,
    uiso = 0.0112
    )
,
  Atom N(
    coords = ( 0.23021, 0.65795, 0.44641 ),
    occ = 0.455,
    uiso = 0.0094
    )
,
  Atom N(
    coords = ( 0.25430, 0.71992, 0.90666 ),
    occ = 0.551,
    uiso = 0.0337
    )
,
  Atom N(
    coords = ( 0.06889, 0.56080, 0.20269 ),
    occ = 1.063,
    uiso = 0.0639
    )
,
  Atom N(
    coords = ( 0.16267, 0.43170, 0.38978 ),
    occ = 0.874,
    uiso = 0.0814
    )
,
  Atom N(
    coords = ( 0.11738, 0.51152, 0.62193 ),
    occ = 0.373,
    uiso = 0.0013
    )
,
  Atom N(
    coords = ( 0.14380, 0.75609, 0.93691 ),
    occ = 1.038,
    uiso = 0.0772
    )
,
  Atom N(
    coords = ( 0.16187, 0.55185, 0.06649 ),
    occ = 0.859,
    uiso = 0.0606
    )
,
  Atom N(
    coords = ( 0.21804, 0.65211, 0.49516 ),
    occ = 0.668,
    uiso = 0.0396
    )
,
  Atom N(
    coords = ( 0.03492, 0.51860, 0.23905 ),
    occ = 0.126,
    uiso = 0.0369
    )
,
  Atom N(
    coords = ( 0.03836, 0.56655, 0.24968 ),
    occ = 0.552,
    uiso = 0.0398
    )
,
  Atom N(
    coords = ( 0.19306, 0.55023, 0.70162 ),
    occ = 0.710,
    uiso = 0.0539
    )
,
  Atom N(
    coords = ( 0.31193, 0.64955, 0.19058 ),
    occ = 0.776,
    uiso = 0.0387
    )
,
  Atom N(
    coords = ( 0.14414, 0.41948, 0.67309 ),
    occ = 0.370,
    uiso = 0.0091
    )
,
  Atom N(
    coords = ( 0.17183, 0.77721, 0.98932 ),
    occ = 0.500,
    uiso = 0.0366
    )
,
  Atom N(
    coords = ( 0.04638, 0.46042, 0.67123 ),
    occ = 0.710,
    uiso = 0.0464
    )
,
  Atom N(
    coords = ( 0.24835, 0.57685, 0.10504 ),
    occ = 1.058,
    uiso = 0.0731
    )

)		 OK

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Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 4, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

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OK

Test 30: tst_mr_atom_fullsearch_pdb - script

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

ep_dataset_statistics

Name Previous version This version Status
MILLER_SIZE Integer(value = 32226) Integer(value = 32226) OK

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ep_phasing_statistics

Name Previous version This version Status
ATOMS_COUNT Integer(value = 111) Integer(value = 111) OK
LLG SAD_LLG(value = -4780.8) SAD_LLG(value = -4780.8) OK
ATOMS AtomSet(
  Atom S(
    coords = ( 0.90752, 0.39986, 0.35131 ),
    occ = 3.721,
    uiso = 0.0680
    )
,
  Atom S(
    coords = ( 0.57178, 0.52135, 0.48642 ),
    occ = 0.928,
    uiso = 0.0822
    )
,
  Atom N(
    coords = ( 0.08916, 0.53630, 0.28845 ),
    occ = 2.448,
    uiso = 0.0553
    )
,
  Atom N(
    coords = ( 0.04377, 0.53589, 0.37822 ),
    occ = 0.811,
    uiso = 0.0280
    )
,
  Atom N(
    coords = ( 0.04127, 0.39439, 0.23907 ),
    occ = 0.576,
    uiso = 0.0365
    )
,
  Atom N(
    coords = ( 0.24889, 0.52680, 0.36759 ),
    occ = 1.706,
    uiso = 0.0700
    )
,
  Atom N(
    coords = ( 0.26889, 0.65347, 0.51444 ),
    occ = 1.140,
    uiso = 0.0456
    )
,
  Atom N(
    coords = ( 0.20158, 0.48685, 0.68306 ),
    occ = 1.409,
    uiso = 0.0664
    )
,
  Atom N(
    coords = ( 0.22032, 0.59099, 0.42787 ),
    occ = 1.239,
    uiso = 0.0520
    )
,
  Atom N(
    coords = ( 0.11370, 0.53078, 0.09292 ),
    occ = 0.994,
    uiso = 0.0567
    )
,
  Atom N(
    coords = ( 0.26019, 0.64765, 0.18333 ),
    occ = 0.726,
    uiso = 0.0195
    )
,
  Atom N(
    coords = ( 0.26095, 0.67466, 0.45192 ),
    occ = 1.399,
    uiso = 0.0658
    )
,
  Atom N(
    coords = ( 0.12840, 0.56525, 0.68379 ),
    occ = 1.582,
    uiso = 0.0874
    )
,
  Atom N(
    coords = ( 0.16007, 0.56795, 0.47498 ),
    occ = 0.828,
    uiso = 0.0221
    )
,
  Atom N(
    coords = ( 0.07406, 0.51923, 0.40419 ),
    occ = 1.397,
    uiso = 0.0624
    )
,
  Atom N(
    coords = ( 0.23027, 0.60389, 0.49204 ),
    occ = 1.038,
    uiso = 0.0478
    )
,
  Atom N(
    coords = ( 0.15648, 0.52797, 0.66206 ),
    occ = 1.048,
    uiso = 0.0538
    )
,
  Atom N(
    coords = ( 0.08174, 0.46029, 0.36101 ),
    occ = 1.287,
    uiso = 0.0659
    )
,
  Atom N(
    coords = ( 0.01408, 0.50596, 0.26066 ),
    occ = 1.585,
    uiso = 0.0881
    )
,
  Atom N(
    coords = ( 0.04925, 0.47940, 0.34265 ),
    occ = 1.719,
    uiso = 0.0947
    )
,
  Atom N(
    coords = ( -0.00421, 0.44806, 0.28093 ),
    occ = 0.469,
    uiso = 0.0303
    )
,
  Atom N(
    coords = ( 0.16042, 0.55189, 0.41921 ),
    occ = 0.934,
    uiso = 0.0564
    )
,
  Atom N(
    coords = ( 0.01529, 0.53449, 0.43745 ),
    occ = 1.417,
    uiso = 0.0710
    )
,
  Atom N(
    coords = ( 0.09819, 0.48826, 0.70892 ),
    occ = 1.791,
    uiso = 0.1077
    )
,
  Atom N(
    coords = ( 0.16414, 0.50156, 0.62371 ),
    occ = 1.511,
    uiso = 0.0699
    )
,
  Atom N(
    coords = ( 0.17896, 0.54264, 0.37271 ),
    occ = 0.904,
    uiso = 0.0586
    )
,
  Atom N(
    coords = ( 0.01117, 0.52859, 0.24439 ),
    occ = 0.453,
    uiso = 0.0090
    )
,
  Atom N(
    coords = ( 0.31771, 0.64238, 0.44115 ),
    occ = 0.629,
    uiso = 0.0236
    )
,
  Atom N(
    coords = ( 0.04658, 0.39260, 0.45915 ),
    occ = 0.716,
    uiso = 0.0420
    )
,
  Atom N(
    coords = ( 0.13206, 0.55285, 0.43336 ),
    occ = 1.081,
    uiso = 0.0514
    )
,
  Atom N(
    coords = ( 0.02888, 0.44289, 0.38288 ),
    occ = 1.744,
    uiso = 0.1082
    )
,
  Atom N(
    coords = ( 0.22602, 0.53614, 0.85035 ),
    occ = 0.846,
    uiso = 0.0396
    )
,
  Atom N(
    coords = ( 0.08860, 0.43639, 0.28726 ),
    occ = 0.356,
    uiso = 0.0013
    )
,
  Atom N(
    coords = ( 0.31078, 0.62754, 0.79441 ),
    occ = 1.068,
    uiso = 0.0464
    )
,
  Atom N(
    coords = ( 0.00909, 0.36876, 0.23139 ),
    occ = 0.638,
    uiso = 0.0364
    )
,
  Atom N(
    coords = ( 0.27968, 0.62389, 0.85483 ),
    occ = 0.888,
    uiso = 0.0395
    )
,
  Atom N(
    coords = ( 0.08287, 0.44822, 0.64465 ),
    occ = 1.489,
    uiso = 0.0812
    )
,
  Atom N(
    coords = ( 0.00397, 0.55701, 0.99254 ),
    occ = 0.798,
    uiso = 0.0421
    )
,
  Atom N(
    coords = ( 0.12487, 0.60580, 0.39054 ),
    occ = 1.465,
    uiso = 0.0793
    )
,
  Atom N(
    coords = ( 0.06049, 0.44012, 0.29183 ),
    occ = 0.859,
    uiso = 0.0509
    )
,
  Atom N(
    coords = ( 0.01305, 0.48490, 0.40451 ),
    occ = 0.715,
    uiso = 0.0441
    )
,
  Atom N(
    coords = ( 0.06162, 0.37502, 0.19762 ),
    occ = 0.851,
    uiso = 0.0570
    )
,
  Atom N(
    coords = ( 0.03530, 0.63188, -0.00197 ),
    occ = 1.267,
    uiso = 0.0928
    )
,
  Atom N(
    coords = ( 0.09028, 0.50105, 0.64109 ),
    occ = 1.019,
    uiso = 0.0735
    )
,
  Atom N(
    coords = ( 0.27558, 0.56759, 0.82746 ),
    occ = 0.729,
    uiso = 0.0308
    )
,
  Atom N(
    coords = ( 0.06551, 0.47595, 0.12560 ),
    occ = 1.230,
    uiso = 0.0780
    )
,
  Atom N(
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,
  Atom N(
    coords = ( 0.14500, 0.69480, 0.89310 ),
    occ = 1.150,
    uiso = 0.0778
    )
,
  Atom N(
    coords = ( 0.20630, 0.64510, 0.46840 ),
    occ = 0.870,
    uiso = 0.0409
    )
,
  Atom N(
    coords = ( 0.07130, 0.41720, 0.43760 ),
    occ = 0.660,
    uiso = 0.0365
    )
,
  Atom N(
    coords = ( 0.00160, 0.58010, 0.39830 ),
    occ = 0.970,
    uiso = 0.0756
    )
,
  Atom N(
    coords = ( 0.28660, 0.61060, 0.48160 ),
    occ = 0.760,
    uiso = 0.0336
    )
,
  Atom N(
    coords = ( 0.04820, 0.36250, 0.46120 ),
    occ = 0.920,
    uiso = 0.0807
    )
,
  Atom N(
    coords = ( 0.16170, 0.53110, 0.95480 ),
    occ = 0.290,
    uiso = 0.0125
    )
,
  Atom N(
    coords = ( 0.17700, 0.49390, 0.68340 ),
    occ = 0.440,
    uiso = 0.0282
    )
,
  Atom N(
    coords = ( 0.18490, 0.52750, 0.67580 ),
    occ = 0.910,
    uiso = 0.0632
    )
,
  Atom N(
    coords = ( 0.06290, 0.53030, 0.07210 ),
    occ = 0.800,
    uiso = 0.0481
    )
,
  Atom N(
    coords = ( 0.11200, 0.54020, 0.16500 ),
    occ = 0.790,
    uiso = 0.0523
    )
,
  Atom N(
    coords = ( 0.01160, 0.57900, 0.93930 ),
    occ = 0.470,
    uiso = 0.0111
    )
,
  Atom N(
    coords = ( 0.23020, 0.65790, 0.44640 ),
    occ = 0.450,
    uiso = 0.0094
    )
,
  Atom N(
    coords = ( 0.25430, 0.71990, 0.90670 ),
    occ = 0.550,
    uiso = 0.0337
    )
,
  Atom N(
    coords = ( 0.06890, 0.56080, 0.20270 ),
    occ = 1.060,
    uiso = 0.0638
    )
,
  Atom N(
    coords = ( 0.16270, 0.43170, 0.38980 ),
    occ = 0.870,
    uiso = 0.0814
    )
,
  Atom N(
    coords = ( 0.11740, 0.51150, 0.62190 ),
    occ = 0.370,
    uiso = 0.0013
    )
,
  Atom N(
    coords = ( 0.14380, 0.75610, 0.93690 ),
    occ = 1.040,
    uiso = 0.0773
    )
,
  Atom N(
    coords = ( 0.16190, 0.55190, 0.06650 ),
    occ = 0.860,
    uiso = 0.0605
    )
,
  Atom N(
    coords = ( 0.21800, 0.65210, 0.49520 ),
    occ = 0.670,
    uiso = 0.0395
    )
,
  Atom N(
    coords = ( 0.03490, 0.51860, 0.23910 ),
    occ = 0.130,
    uiso = 0.0369
    )
,
  Atom N(
    coords = ( 0.03840, 0.56660, 0.24970 ),
    occ = 0.550,
    uiso = 0.0398
    )
,
  Atom N(
    coords = ( 0.19310, 0.55020, 0.70160 ),
    occ = 0.710,
    uiso = 0.0540
    )
,
  Atom N(
    coords = ( 0.31190, 0.64960, 0.19060 ),
    occ = 0.780,
    uiso = 0.0386
    )
,
  Atom N(
    coords = ( 0.14410, 0.41950, 0.67310 ),
    occ = 0.370,
    uiso = 0.0091
    )
,
  Atom N(
    coords = ( 0.17180, 0.77720, 0.98930 ),
    occ = 0.500,
    uiso = 0.0366
    )
,
  Atom N(
    coords = ( 0.04640, 0.46040, 0.67120 ),
    occ = 0.710,
    uiso = 0.0464
    )
,
  Atom N(
    coords = ( 0.24830, 0.57680, 0.10500 ),
    occ = 1.060,
    uiso = 0.0731
    )

)		 OK

Back to comparisons

Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 4, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

Back to test

OK

Test 31: tst_anisotropy_iod - python

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

mr_dataset_statistics

Name Previous version This version Status
SIGF_SIZE Integer(value = 10038) Integer(value = 10038) OK
MILLER_SIZE Integer(value = 10038) Integer(value = 10038) OK
F_SIZE Integer(value = 10038) Integer(value = 10038) OK

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anisotropy_correction

Name Previous version This version Status
WILSON_B WilsonB(value = 18.937018) WilsonB(value = 18.937018) OK
PRINCIPAL_COMPONENTS
AnisotropyPrincipalComponent(value = 1.19925)
AnisotropyPrincipalComponent(value = 1.19925)
AnisotropyPrincipalComponent(value = -2.39850)
AnisotropyPrincipalComponent(value = 1.19925)
AnisotropyPrincipalComponent(value = 1.19925)
AnisotropyPrincipalComponent(value = -2.39850)
 OK
WILSON_K WilsonK(value = 1.21937) WilsonK(value = 1.21937) OK

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symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 78.110)
CellAxis(value = 78.110)
CellAxis(value = 37.010)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAxis(value = 78.110)
CellAxis(value = 78.110)
CellAxis(value = 37.010)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
 OK

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Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

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OK

Test 32: tst_anisotropy_iod - script

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

mr_dataset_statistics

Name Previous version This version Status
SIGF_SIZE Integer(value = 10038) Integer(value = 10038) OK
MILLER_SIZE Integer(value = 10038) Integer(value = 10038) OK
F_SIZE Integer(value = 10038) Integer(value = 10038) OK

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anisotropy_correction

Name Previous version This version Status
WILSON_B WilsonB(value = 18.937018) WilsonB(value = 18.937000) OK
PRINCIPAL_COMPONENTS
AnisotropyPrincipalComponent(value = 1.19925)
AnisotropyPrincipalComponent(value = 1.19925)
AnisotropyPrincipalComponent(value = -2.39850)
AnisotropyPrincipalComponent(value = 1.19900)
AnisotropyPrincipalComponent(value = 1.19900)
AnisotropyPrincipalComponent(value = -2.39900)
 OK
WILSON_K WilsonK(value = 1.21937) WilsonK(value = 1.21937) OK

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symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 78.110)
CellAxis(value = 78.110)
CellAxis(value = 37.010)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAxis(value = 78.110)
CellAxis(value = 78.110)
CellAxis(value = 37.010)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
 OK

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Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

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OK

Test 33: tst_ep_atoms_iod - python

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

sad_specific_statistics

Name Previous version This version Status
F_ELEM
Text(value = I)
Text(value = I)
 OK
F_PRIME
ScatteringFactor(value = -0.58)
ScatteringFactor(value = -0.58)
 OK
F_DOUBLEPRIME
ScatteringFactor(value = 6.84)
ScatteringFactor(value = 6.84)
 OK

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ep_dataset_statistics

Name Previous version This version Status
MILLER_SIZE Integer(value = 10038) Integer(value = 10038) OK

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ep_phasing_statistics

Name Previous version This version Status
ATOMS_COUNT Integer(value = 14) Integer(value = 14) OK
LLG SAD_LLG(value = -853.5) SAD_LLG(value = -853.5) OK
ATOMS AtomSet(
  Atom I(
    coords = ( 0.15688, 0.15688, 0.50000 ),
    occ = 0.667,
    uiso = 0.3020
    )
,
  Atom I(
    coords = ( 0.00665, 0.30374, 0.65033 ),
    occ = 0.703,
    uiso = 0.3036
    )
,
  Atom I(
    coords = ( 0.09223, 0.13142, 0.39617 ),
    occ = 0.484,
    uiso = 0.2558
    )
,
  Atom I(
    coords = ( 0.10181, 0.60933, 0.78081 ),
    occ = 0.287,
    uiso = 0.2397
    )
,
  Atom I(
    coords = ( 0.03922, 0.92113, 0.41822 ),
    occ = 0.332,
    uiso = 0.3518
    )
,
  Atom I(
    coords = ( 0.12609, 0.64971, 0.18342 ),
    occ = 0.289,
    uiso = 0.2865
    )
,
  Atom I(
    coords = ( 0.04192, 0.26111, 0.82744 ),
    occ = 0.376,
    uiso = 0.3395
    )
,
  Atom I(
    coords = ( 0.04032, 0.63306, 0.11529 ),
    occ = 0.339,
    uiso = 0.3049
    )
,
  Atom I(
    coords = ( 0.12026, 0.75490, 0.91326 ),
    occ = 0.131,
    uiso = 0.1861
    )
,
  Atom I(
    coords = ( 0.14187, 0.80057, 0.15359 ),
    occ = 0.193,
    uiso = 0.3087
    )
,
  Atom I(
    coords = ( 0.13969, 0.85178, 0.13266 ),
    occ = 0.140,
    uiso = 0.2764
    )
,
  Atom I(
    coords = ( 0.04164, 0.69209, 0.48558 ),
    occ = 0.143,
    uiso = 0.2791
    )
,
  Atom I(
    coords = ( 0.12990, 0.16834, 0.15434 ),
    occ = 0.105,
    uiso = 0.2346
    )
,
  Atom I(
    coords = ( 0.03656, 0.38654, 0.72037 ),
    occ = 0.121,
    uiso = 0.2861
    )

)		 AtomSet(
  Atom I(
    coords = ( 0.15688, 0.15688, 0.50000 ),
    occ = 0.667,
    uiso = 0.3020
    )
,
  Atom I(
    coords = ( 0.00665, 0.30374, 0.65033 ),
    occ = 0.703,
    uiso = 0.3036
    )
,
  Atom I(
    coords = ( 0.09223, 0.13142, 0.39617 ),
    occ = 0.484,
    uiso = 0.2558
    )
,
  Atom I(
    coords = ( 0.10181, 0.60933, 0.78081 ),
    occ = 0.287,
    uiso = 0.2397
    )
,
  Atom I(
    coords = ( 0.03922, 0.92113, 0.41822 ),
    occ = 0.332,
    uiso = 0.3518
    )
,
  Atom I(
    coords = ( 0.12609, 0.64971, 0.18342 ),
    occ = 0.289,
    uiso = 0.2865
    )
,
  Atom I(
    coords = ( 0.04192, 0.26111, 0.82744 ),
    occ = 0.376,
    uiso = 0.3395
    )
,
  Atom I(
    coords = ( 0.04032, 0.63306, 0.11529 ),
    occ = 0.339,
    uiso = 0.3049
    )
,
  Atom I(
    coords = ( 0.12026, 0.75490, 0.91326 ),
    occ = 0.131,
    uiso = 0.1861
    )
,
  Atom I(
    coords = ( 0.14187, 0.80057, 0.15359 ),
    occ = 0.193,
    uiso = 0.3087
    )
,
  Atom I(
    coords = ( 0.13969, 0.85178, 0.13266 ),
    occ = 0.140,
    uiso = 0.2764
    )
,
  Atom I(
    coords = ( 0.04164, 0.69209, 0.48558 ),
    occ = 0.143,
    uiso = 0.2791
    )
,
  Atom I(
    coords = ( 0.12990, 0.16834, 0.15434 ),
    occ = 0.105,
    uiso = 0.2346
    )
,
  Atom I(
    coords = ( 0.03656, 0.38654, 0.72037 ),
    occ = 0.121,
    uiso = 0.2861
    )

)		 OK

Back to comparisons

Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

Back to test

OK

Test 34: tst_ep_atoms_iod - script

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

sad_specific_statistics

Name Previous version This version Status
F_ELEM
Text(value = I)
Text(value = I)
 OK
F_PRIME
ScatteringFactor(value = -0.58)
ScatteringFactor(value = -0.58)
 OK
F_DOUBLEPRIME
ScatteringFactor(value = 6.84)
ScatteringFactor(value = 6.84)
 OK

Back to comparisons

ep_dataset_statistics

Name Previous version This version Status
MILLER_SIZE Integer(value = 10038) Integer(value = 10038) OK

Back to comparisons

ep_phasing_statistics

Name Previous version This version Status
ATOMS_COUNT Integer(value = 14) Integer(value = 14) OK
LLG SAD_LLG(value = -853.5) SAD_LLG(value = -853.5) OK
ATOMS AtomSet(
  Atom I(
    coords = ( 0.15688, 0.15688, 0.50000 ),
    occ = 0.667,
    uiso = 0.3020
    )
,
  Atom I(
    coords = ( 0.00665, 0.30374, 0.65033 ),
    occ = 0.703,
    uiso = 0.3036
    )
,
  Atom I(
    coords = ( 0.09223, 0.13142, 0.39617 ),
    occ = 0.484,
    uiso = 0.2558
    )
,
  Atom I(
    coords = ( 0.10181, 0.60933, 0.78081 ),
    occ = 0.287,
    uiso = 0.2397
    )
,
  Atom I(
    coords = ( 0.03922, 0.92113, 0.41822 ),
    occ = 0.332,
    uiso = 0.3518
    )
,
  Atom I(
    coords = ( 0.12609, 0.64971, 0.18342 ),
    occ = 0.289,
    uiso = 0.2865
    )
,
  Atom I(
    coords = ( 0.04192, 0.26111, 0.82744 ),
    occ = 0.376,
    uiso = 0.3395
    )
,
  Atom I(
    coords = ( 0.04032, 0.63306, 0.11529 ),
    occ = 0.339,
    uiso = 0.3049
    )
,
  Atom I(
    coords = ( 0.12026, 0.75490, 0.91326 ),
    occ = 0.131,
    uiso = 0.1861
    )
,
  Atom I(
    coords = ( 0.14187, 0.80057, 0.15359 ),
    occ = 0.193,
    uiso = 0.3087
    )
,
  Atom I(
    coords = ( 0.13969, 0.85178, 0.13266 ),
    occ = 0.140,
    uiso = 0.2764
    )
,
  Atom I(
    coords = ( 0.04164, 0.69209, 0.48558 ),
    occ = 0.143,
    uiso = 0.2791
    )
,
  Atom I(
    coords = ( 0.12990, 0.16834, 0.15434 ),
    occ = 0.105,
    uiso = 0.2346
    )
,
  Atom I(
    coords = ( 0.03656, 0.38654, 0.72037 ),
    occ = 0.121,
    uiso = 0.2861
    )

)		 AtomSet(
  Atom I(
    coords = ( 0.15690, 0.15690, 0.50000 ),
    occ = 0.670,
    uiso = 0.3019
    )
,
  Atom I(
    coords = ( 0.00660, 0.30370, 0.65030 ),
    occ = 0.700,
    uiso = 0.3037
    )
,
  Atom I(
    coords = ( 0.09220, 0.13140, 0.39620 ),
    occ = 0.480,
    uiso = 0.2557
    )
,
  Atom I(
    coords = ( 0.10180, 0.60930, 0.78080 ),
    occ = 0.290,
    uiso = 0.2396
    )
,
  Atom I(
    coords = ( 0.03920, 0.92110, 0.41820 ),
    occ = 0.330,
    uiso = 0.3518
    )
,
  Atom I(
    coords = ( 0.12610, 0.64970, 0.18340 ),
    occ = 0.290,
    uiso = 0.2865
    )
,
  Atom I(
    coords = ( 0.04190, 0.26110, 0.82740 ),
    occ = 0.380,
    uiso = 0.3394
    )
,
  Atom I(
    coords = ( 0.04030, 0.63310, 0.11530 ),
    occ = 0.340,
    uiso = 0.3050
    )
,
  Atom I(
    coords = ( 0.12030, 0.75490, 0.91330 ),
    occ = 0.130,
    uiso = 0.1862
    )
,
  Atom I(
    coords = ( 0.14190, 0.80060, 0.15360 ),
    occ = 0.190,
    uiso = 0.3086
    )
,
  Atom I(
    coords = ( 0.13970, 0.85180, 0.13270 ),
    occ = 0.140,
    uiso = 0.2764
    )
,
  Atom I(
    coords = ( 0.04160, 0.69210, 0.48560 ),
    occ = 0.140,
    uiso = 0.2791
    )
,
  Atom I(
    coords = ( 0.12990, 0.16830, 0.15430 ),
    occ = 0.100,
    uiso = 0.2346
    )
,
  Atom I(
    coords = ( 0.03660, 0.38650, 0.72040 ),
    occ = 0.120,
    uiso = 0.2861
    )

)		 OK

Back to comparisons

Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

Back to test

OK

Test 35: tst_auto_overlap - python

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 146.650)
CellAxis(value = 253.960)
CellAxis(value = 72.690)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAxis(value = 146.650)
CellAxis(value = 253.960)
CellAxis(value = 72.690)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
 OK

Back to comparisons

solutions

Name Previous version This version Status
SOLUTION_ANNOTATIONS
Text(value = RFZ=8.1 TFZ=12.0 PAK=0 LLG=230 TFZ==16.0 RFZ=3.7 TFZ=20.6 PAK=1 LLG=477 TFZ==19.5 LLG=607 TFZ==23.1 PAK=1 LLG=607 TFZ==23.9)
Text(value = RFZ=8.1 TFZ=12.0 PAK=0 LLG=230 TFZ==16.0 RFZ=3.7 TFZ=20.6 PAK=1 LLG=477 TFZ==19.5 LLG=607 TFZ==23.1 PAK=1 LLG=607 TFZ==23.9)
 OK
SOLUTION_COUNT Integer(value = 1) Integer(value = 1) OK
SOLUTIONS
Solution(
  Molecule(
    ensemble = overlap,
    rotation = ( 35.50, 88.08, 270.02 ),
    translation = ( 0.06768, 0.18001, 0.36751 )
    )
,
  Molecule(
    ensemble = overlap,
    rotation = ( 287.32, 90.78, 269.52 ),
    translation = ( 0.00086, 0.49985, 0.12103 )
    )

)
Solution(
  Molecule(
    ensemble = overlap,
    rotation = ( 35.50, 88.07, 270.00 ),
    translation = ( 0.06768, 0.18001, 0.36750 )
    )
,
  Molecule(
    ensemble = overlap,
    rotation = ( 287.34, 90.77, 269.54 ),
    translation = ( 0.00084, 0.49987, 0.12096 )
    )

)
 OK
BFACTOR
Bfactor(value = 9.366)
Bfactor(value = 9.366)
Bfactor(value = 9.366)
Bfactor(value = 9.366)
 OK

Back to comparisons

auto_pak_rnp_function

Name Previous version This version Status
SOLUTION_SCORES
LLGScore(value = 607.38)
LLGScore(value = 607.42)
 OK

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vrms_refinement

Name Previous version This version Status
VRMS_RMS
VRMS(value = 0.592)
VRMS(value = 0.592)
 OK
VRMS_ENSEMBLE
Text(value = overlap)
Text(value = overlap)
 OK

Back to comparisons

Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

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OK

Test 36: tst_auto_overlap - script

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 146.650)
CellAxis(value = 253.960)
CellAxis(value = 72.690)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAxis(value = 146.650)
CellAxis(value = 253.960)
CellAxis(value = 72.690)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
 OK

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solutions

Name Previous version This version Status
SOLUTION_ANNOTATIONS
Text(value = RFZ=8.1 TFZ=12.0 PAK=0 LLG=230 TFZ==16.0 RFZ=3.7 TFZ=20.6 PAK=1 LLG=477 TFZ==19.5 LLG=607 TFZ==23.1 PAK=1 LLG=607 TFZ==23.9)
Text(value = RFZ=8.1 TFZ=12.0 PAK=0 LLG=230 TFZ==16.0 RFZ=3.7 TFZ=20.6 PAK=1 LLG=477 TFZ==19.5 LLG=607 TFZ==23.1 PAK=1 LLG=607 TFZ==23.9)
 OK
SOLUTION_COUNT Integer(value = 1) Integer(value = 1) OK
SOLUTIONS
Solution(
  Molecule(
    ensemble = overlap,
    rotation = ( 35.50, 88.08, 270.02 ),
    translation = ( 0.06768, 0.18001, 0.36751 )
    )
,
  Molecule(
    ensemble = overlap,
    rotation = ( 287.32, 90.78, 269.52 ),
    translation = ( 0.00086, 0.49985, 0.12103 )
    )

)
Solution(
  Molecule(
    ensemble = overlap,
    rotation = ( 35.50, 88.07, 270.00 ),
    translation = ( 0.06768, 0.18001, 0.36750 )
    )
,
  Molecule(
    ensemble = overlap,
    rotation = ( 287.34, 90.77, 269.54 ),
    translation = ( 0.00084, 0.49987, 0.12096 )
    )

)
 OK
BFACTOR
Bfactor(value = 9.366)
Bfactor(value = 9.366)
Bfactor(value = 9.366)
Bfactor(value = 9.366)
 OK

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auto_pak_rnp_function

Name Previous version This version Status
SOLUTION_SCORES
LLGScore(value = 607.38)
LLGScore(value = 607.40)
 OK

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vrms_refinement

Name Previous version This version Status
VRMS_RMS
VRMS(value = 0.592)
VRMS(value = 0.589)
 OK
VRMS_ENSEMBLE
Text(value = overlap)
Text(value = overlap)
 OK

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Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

Back to test

OK

Test 37: tst_tncs_gideon - python

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 47.905)
CellAxis(value = 95.538)
CellAxis(value = 89.842)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAxis(value = 47.905)
CellAxis(value = 95.538)
CellAxis(value = 89.842)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
 OK

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solutions

Name Previous version This version Status
SOLUTION_ANNOTATIONS
Text(value = RFZ=3.8 TFZ=8.4 +TNCS PAK=2 LLG=84 LLG=87 PAK=2 LLG=87)
Text(value = RFZ=3.8 TFZ=8.4 +TNCS PAK=2 LLG=84 LLG=87 PAK=2 LLG=87)
 OK
SOLUTION_COUNT Integer(value = 1) Integer(value = 1) OK
SOLUTIONS
Solution(
  Molecule(
    ensemble = 2c1g_trim,
    rotation = ( 274.08, 60.22, 61.19 ),
    translation = ( -0.60118, -0.49909, -0.39739 )
    )
,
  Molecule(
    ensemble = 2c1g_trim,
    rotation = ( 86.04, 121.90, 240.66 ),
    translation = ( -1.10730, 0.38030, -0.11490 )
    )

)
Solution(
  Molecule(
    ensemble = 2c1g_trim,
    rotation = ( 274.09, 60.23, 61.19 ),
    translation = ( -0.60116, -0.49904, -0.39737 )
    )
,
  Molecule(
    ensemble = 2c1g_trim,
    rotation = ( 86.04, 121.90, 240.67 ),
    translation = ( -1.10723, 0.38034, -0.11490 )
    )

)
 OK
BFACTOR
Bfactor(value = 6.748)
Bfactor(value = 6.748)
Bfactor(value = 6.748)
Bfactor(value = 6.748)
 OK

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auto_pak_rnp_function

Name Previous version This version Status
SOLUTION_SCORES
LLGScore(value = 86.97)
LLGScore(value = 87.08)
 OK

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vrms_refinement

Name Previous version This version Status
VRMS_RMS
VRMS(value = 1.546)
VRMS(value = 1.546)
 OK
VRMS_ENSEMBLE
Text(value = 2c1g_trim)
Text(value = 2c1g_trim)
 OK

Back to comparisons

Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

Back to test

OK

Test 38: tst_tncs_gideon - script

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 47.905)
CellAxis(value = 95.538)
CellAxis(value = 89.842)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAxis(value = 47.900)
CellAxis(value = 95.540)
CellAxis(value = 89.840)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
 OK

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solutions

Name Previous version This version Status
SOLUTION_ANNOTATIONS
Text(value = RFZ=3.8 TFZ=8.4 +TNCS PAK=2 LLG=84 LLG=87 PAK=2 LLG=87)
Text(value = RFZ=3.8 TFZ=8.4 +TNCS PAK=2 LLG=84 LLG=87 PAK=2 LLG=87)
 OK
SOLUTION_COUNT Integer(value = 1) Integer(value = 1) OK
SOLUTIONS
Solution(
  Molecule(
    ensemble = 2c1g_trim,
    rotation = ( 274.08, 60.22, 61.19 ),
    translation = ( -0.60118, -0.49909, -0.39739 )
    )
,
  Molecule(
    ensemble = 2c1g_trim,
    rotation = ( 86.04, 121.90, 240.66 ),
    translation = ( -1.10730, 0.38030, -0.11490 )
    )

)
Solution(
  Molecule(
    ensemble = 2c1g_trim,
    rotation = ( 274.09, 60.23, 61.19 ),
    translation = ( -0.60116, -0.49904, -0.39737 )
    )
,
  Molecule(
    ensemble = 2c1g_trim,
    rotation = ( 86.04, 121.90, 240.67 ),
    translation = ( -1.10723, 0.38034, -0.11490 )
    )

)
 OK
BFACTOR
Bfactor(value = 6.748)
Bfactor(value = 6.748)
Bfactor(value = 6.748)
Bfactor(value = 6.748)
 OK

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auto_pak_rnp_function

Name Previous version This version Status
SOLUTION_SCORES
LLGScore(value = 86.97)
LLGScore(value = 87.10)
 OK

Back to comparisons

vrms_refinement

Name Previous version This version Status
VRMS_RMS
VRMS(value = 1.546)
VRMS(value = 1.546)
 OK
VRMS_ENSEMBLE
Text(value = 2c1g_trim)
Text(value = 2c1g_trim)
 OK

Back to comparisons

Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

Back to test

OK

Test 39: tst_brf_beta_blip - python

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

rotation_function

Name Previous version This version Status
SOLUTION_COUNT Integer(value = 1) Integer(value = 1) OK
SOLUTIONS 
RotationPeak(
  ensemble = beta,
  rotation = ( 83.66, 40.00, 182.15 )
  )
 
RotationPeak(
  ensemble = beta,
  rotation = ( 83.66, 40.00, 182.15 )
  )
 OK
SOLUTION_Z_SCORES
ZScore(value = 10.0419)
ZScore(value = 10.0419)
 OK
SOLUTION_SCORES
RFScore(value = 85.691)
RFScore(value = 85.691)
 OK
SOLUTION_ANNOTATION Text(value = ) Text(value = ) OK

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symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 75.110)
CellAxis(value = 75.110)
CellAxis(value = 133.310)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 120.00)
CellAxis(value = 75.110)
CellAxis(value = 75.110)
CellAxis(value = 133.310)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 120.00)
 OK

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Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 6, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

Back to test

OK

Test 40: tst_brf_beta_blip - script

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

rotation_function

Name Previous version This version Status
SOLUTION_COUNT Integer(value = 1) Integer(value = 1) OK
SOLUTIONS 
RotationPeak(
  ensemble = beta,
  rotation = ( 83.66, 40.00, 182.15 )
  )
 
RotationPeak(
  ensemble = beta,
  rotation = ( 83.66, 40.00, 182.15 )
  )
 OK
SOLUTION_Z_SCORES
ZScore(value = 10.0419)
ZScore(value = 10.0400)
 OK
SOLUTION_SCORES
RFScore(value = 85.691)
RFScore(value = 85.690)
 OK
SOLUTION_ANNOTATION Text(value = ) Text(value = ) OK

Back to comparisons

symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 75.110)
CellAxis(value = 75.110)
CellAxis(value = 133.310)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 120.00)
CellAxis(value = 75.110)
CellAxis(value = 75.110)
CellAxis(value = 133.310)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 120.00)
 OK

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Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 6, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

Back to test

OK

Test 41: tst_btf_toxd - python

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 73.582)
CellAxis(value = 38.733)
CellAxis(value = 23.189)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAxis(value = 73.582)
CellAxis(value = 38.733)
CellAxis(value = 23.189)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
 OK

Back to comparisons

solutions

Name Previous version This version Status
SOLUTION_ANNOTATIONS
Text(value = RFZ=3.7 TFZ=6.6)
Text(value = RFZ=3.7 TFZ=6.6)
Text(value = RFZ=3.7 TFZ=6.6)
Text(value = RFZ=3.7 TFZ=6.6)
 OK
SOLUTION_COUNT Integer(value = 2) Integer(value = 2) OK
SOLUTIONS
Solution(
  Molecule(
    ensemble = toxd,
    rotation = ( 146.42, 18.93, 201.21 ),
    translation = ( 0.37781, 0.17589, 0.47886 )
    )

)
Solution(
  Molecule(
    ensemble = toxd,
    rotation = ( 146.42, 18.93, 201.21 ),
    translation = ( 0.37781, 0.16397, 0.00000 )
    )

)
Solution(
  Molecule(
    ensemble = toxd,
    rotation = ( 146.42, 18.93, 201.21 ),
    translation = ( 0.37781, 0.17589, 0.47886 )
    )

)
Solution(
  Molecule(
    ensemble = toxd,
    rotation = ( 146.42, 18.93, 201.21 ),
    translation = ( 0.37781, 0.16397, 0.00000 )
    )

)
 OK
BFACTOR
Bfactor(value = 0.000)
Bfactor(value = 0.000)
Bfactor(value = 0.000)
Bfactor(value = 0.000)
 OK

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translation_function

Name Previous version This version Status
SOLUTION_SCORES
TFScore(value = 18.776)
TFScore(value = 17.745)
TFScore(value = 18.776)
TFScore(value = 17.745)
 OK
SOLUTION_Z_SCORES
ZScore(value = 6.6454)
ZScore(value = 6.5858)
ZScore(value = 6.6454)
ZScore(value = 6.5858)
 OK

Back to comparisons

Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

Back to test

OK

Test 42: tst_btf_toxd - script

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 73.582)
CellAxis(value = 38.733)
CellAxis(value = 23.189)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAxis(value = 73.580)
CellAxis(value = 38.730)
CellAxis(value = 23.190)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
 OK

Back to comparisons

solutions

Name Previous version This version Status
SOLUTION_ANNOTATIONS
Text(value = RFZ=3.7 TFZ=6.6)
Text(value = RFZ=3.7 TFZ=6.6)
Text(value = RFZ=3.7 TFZ=6.6)
Text(value = RFZ=3.7 TFZ=6.6)
 OK
SOLUTION_COUNT Integer(value = 2) Integer(value = 2) OK
SOLUTIONS
Solution(
  Molecule(
    ensemble = toxd,
    rotation = ( 146.42, 18.93, 201.21 ),
    translation = ( 0.37781, 0.17589, 0.47886 )
    )

)
Solution(
  Molecule(
    ensemble = toxd,
    rotation = ( 146.42, 18.93, 201.21 ),
    translation = ( 0.37781, 0.16397, 0.00000 )
    )

)
Solution(
  Molecule(
    ensemble = toxd,
    rotation = ( 146.42, 18.93, 201.21 ),
    translation = ( 0.37781, 0.17589, 0.47886 )
    )

)
Solution(
  Molecule(
    ensemble = toxd,
    rotation = ( 146.42, 18.93, 201.21 ),
    translation = ( 0.37781, 0.16397, 0.00000 )
    )

)
 OK
BFACTOR
Bfactor(value = 0.000)
Bfactor(value = 0.000)
Bfactor(value = 0.000)
Bfactor(value = 0.000)
 OK

Back to comparisons

translation_function

Name Previous version This version Status
SOLUTION_SCORES
TFScore(value = 18.776)
TFScore(value = 17.745)
TFScore(value = 18.780)
TFScore(value = 17.740)
 OK
SOLUTION_Z_SCORES
ZScore(value = 6.6454)
ZScore(value = 6.5858)
ZScore(value = 6.6500)
ZScore(value = 6.5900)
 OK

Back to comparisons

Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

Back to test

OK

Test 43: tst_prune_T0283 - python

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

pruning_fraction

Name Previous version This version Status
PRUNE_FRACTION PruneFraction(value = 0.913) PruneFraction(value = 0.913) OK
PRUNE_FILE Text(value = PHASER.1.pdb) Text(value = PHASER.1.pdb) OK

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pruning_scores

Name Previous version This version Status
PRUNING_SCORE
LLGScore(value = 47.95)
LLGScore(value = 47.95)
 OK

Back to comparisons

Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 3, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

Back to test

OK

Test 44: tst_prune_T0283 - script

Jump to output, comparison, summary or Overview of tests

Output:

Back to test

Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

pruning_fraction

Name Previous version This version Status
PRUNE_FRACTION PruneFraction(value = 0.913) PruneFraction(value = 0.913) OK
PRUNE_FILE Text(value = PHASER.1.pdb) Text(value = PHASER.1.pdb) OK

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pruning_scores

Name Previous version This version Status
PRUNING_SCORE
LLGScore(value = 47.95)
LLGScore(value = 47.90)
 OK

Back to comparisons

Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 3, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

Back to test

OK

Test 45: tst_ptf_toxd - python

Jump to output, comparison, summary or Overview of tests

Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 73.582)
CellAxis(value = 38.733)
CellAxis(value = 23.189)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAxis(value = 73.582)
CellAxis(value = 38.733)
CellAxis(value = 23.189)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
 OK

Back to comparisons

solutions

Name Previous version This version Status
SOLUTION_ANNOTATIONS
Text(value = RFZ=5.3 TFZ=9.1 PAK=0 LLG=66 LLG=68 PAK=0 LLG=68)
Text(value = RFZ=5.3 TFZ=9.1 PAK=0 LLG=66 LLG=68 PAK=0 LLG=68)
 OK
SOLUTION_COUNT Integer(value = 1) Integer(value = 1) OK
SOLUTIONS
Solution(
  Molecule(
    ensemble = enstoxd_ed,
    rotation = ( 21.86, 0.97, 337.60 ),
    translation = ( -0.00272, -0.00272, 0.01332 )
    )

)
Solution(
  Molecule(
    ensemble = enstoxd_ed,
    rotation = ( 158.16, 179.03, 157.61 ),
    translation = ( 0.00275, -0.00266, -0.01334 )
    )

)
 element 0: Non-matching peaks
BFACTOR
Bfactor(value = 0.159)
Bfactor(value = 0.143)
 OK

Back to comparisons

auto_pak_rnp_function

Name Previous version This version Status
SOLUTION_SCORES
LLGScore(value = 68.42)
LLGScore(value = 68.44)
 OK

Back to comparisons

vrms_refinement

Name Previous version This version Status
VRMS_RMS
VRMS(value = 0.798)
VRMS(value = 0.798)
 OK
VRMS_ENSEMBLE
Text(value = enstoxd_ed)
Text(value = enstoxd_ed)
 OK

Back to comparisons

Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 8, failures: 1, unknowns: 0, disabled: 0 sections, 0 tests

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ERROR: incorrect results

Test 46: tst_ptf_toxd - script

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 73.582)
CellAxis(value = 38.733)
CellAxis(value = 23.189)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAxis(value = 73.580)
CellAxis(value = 38.730)
CellAxis(value = 23.190)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
 OK

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solutions

Name Previous version This version Status
SOLUTION_ANNOTATIONS
Text(value = RFZ=5.3 TFZ=9.1 PAK=0 LLG=66 LLG=68 PAK=0 LLG=68)
Text(value = RFZ=5.3 TFZ=9.1 PAK=0 LLG=66 LLG=68 PAK=0 LLG=68)
 OK
SOLUTION_COUNT Integer(value = 1) Integer(value = 1) OK
SOLUTIONS
Solution(
  Molecule(
    ensemble = enstoxd_ed,
    rotation = ( 21.86, 0.97, 337.60 ),
    translation = ( -0.00272, -0.00272, 0.01332 )
    )

)
Solution(
  Molecule(
    ensemble = enstoxd_ed,
    rotation = ( 158.16, 179.03, 157.62 ),
    translation = ( 0.00275, -0.00266, -0.01334 )
    )

)
 element 0: Non-matching peaks
BFACTOR
Bfactor(value = 0.159)
Bfactor(value = 0.143)
 OK

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auto_pak_rnp_function

Name Previous version This version Status
SOLUTION_SCORES
LLGScore(value = 68.42)
LLGScore(value = 68.40)
 OK

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vrms_refinement

Name Previous version This version Status
VRMS_RMS
VRMS(value = 0.798)
VRMS(value = 0.798)
 OK
VRMS_ENSEMBLE
Text(value = enstoxd_ed)
Text(value = enstoxd_ed)
 OK

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Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 8, failures: 1, unknowns: 0, disabled: 0 sections, 0 tests

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ERROR: incorrect results

Test 47: tst_ep_partial_ix_iod - python

ERROR

Jump to output, traceback or message

Output:

Temporary folder: C:\Users\phaserbuilder\AppData\Local\Temp\tmpl0rurq8x
# Running test with phaser python interface using crash-safe mode #
Temporary folder contents:
C:\Users\phaserbuilder\AppData\Local\Temp\tmpl0rurq8x:
	tmp771prduy.out.pickle
	tmpx6z61kku.in.pickle
Cleaning up temporary folder...done

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Full traceback:

Traceback (most recent call last):
  File "C:\Users\phaserbuilder\NightlyBuilds\PhaserPy3VC2015\Current\modules\phaser_regression\test_runner.py", line 1043, in run_multiple_tests
    ( comp, runtime ) = run_test_and_compare(
  File "C:\Users\phaserbuilder\NightlyBuilds\PhaserPy3VC2015\Current\modules\phaser_regression\test_runner.py", line 176, in run_test_and_compare
    ( result, runtime ) = execute_test(
  File "C:\Users\phaserbuilder\NightlyBuilds\PhaserPy3VC2015\Current\modules\phaser_regression\test_runner.py", line 111, in execute_test
    ( report, runtime ) = engine(
  File "C:\Users\phaserbuilder\NightlyBuilds\PhaserPy3VC2015\Current\modules\phaser_regression\test_run_engine.py", line 68, in python_safe
    raise RuntimeError( "Error exit from process")
RuntimeError: Error exit from process

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ERROR: Error exit from process

Test 48: tst_ep_partial_ix_iod - script

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

sad_specific_statistics

Name Previous version This version Status
F_ELEM
Text(value = AX)
Text(value = AX)
 OK
F_PRIME
ScatteringFactor(value = 0.00)
ScatteringFactor(value = 0.00)
 OK
F_DOUBLEPRIME
ScatteringFactor(value = 1.00)
ScatteringFactor(value = 1.00)
 OK

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ep_dataset_statistics

Name Previous version This version Status
MILLER_SIZE Integer(value = 10038) Integer(value = 10038) OK

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ep_phasing_statistics

Name Previous version This version Status
ATOMS_COUNT Integer(value = 15) Integer(value = 15) OK
LLG SAD_LLG(value = -1181.7) SAD_LLG(value = -1181.7) OK
ATOMS AtomSet(
  Atom AX(
    coords = ( 0.15710, 0.15710, 0.50000 ),
    occ = 4.340,
    uiso = 0.3023
    )
,
  Atom AX(
    coords = ( 0.00653, 0.30365, 0.65015 ),
    occ = 4.881,
    uiso = 0.3320
    )
,
  Atom AX(
    coords = ( 0.09203, 0.13116, 0.39693 ),
    occ = 3.309,
    uiso = 0.2830
    )
,
  Atom AX(
    coords = ( -0.10223, 0.39095, 0.27975 ),
    occ = 1.906,
    uiso = 0.2395
    )
,
  Atom AX(
    coords = ( -0.04029, 0.07868, -0.08180 ),
    occ = 2.168,
    uiso = 0.3426
    )
,
  Atom AX(
    coords = ( 0.04166, 0.26138, -0.17337 ),
    occ = 2.755,
    uiso = 0.3698
    )
,
  Atom AX(
    coords = ( 0.14909, 0.37453, 0.43343 ),
    occ = 1.965,
    uiso = 0.3238
    )
,
  Atom AX(
    coords = ( 0.13334, 0.45934, 0.36536 ),
    occ = 2.503,
    uiso = 0.3462
    )
,
  Atom AX(
    coords = ( -0.12044, 0.24521, 0.41372 ),
    occ = 0.866,
    uiso = 0.2114
    )
,
  Atom AX(
    coords = ( -0.14328, 0.20118, 0.65559 ),
    occ = 1.187,
    uiso = 0.3027
    )
,
  Atom AX(
    coords = ( -0.14751, 0.13910, -0.13378 ),
    occ = 0.976,
    uiso = 0.2949
    )
,
  Atom AX(
    coords = ( -0.04295, 0.30696, -0.01706 ),
    occ = 1.070,
    uiso = 0.3114
    )
,
  Atom AX(
    coords = ( 0.13155, 0.16992, 0.15431 ),
    occ = 0.670,
    uiso = 0.2379
    )
,
  Atom AX(
    coords = ( 0.06959, 0.17144, -0.02054 ),
    occ = 0.707,
    uiso = 0.2495
    )
,
  Atom AX(
    coords = ( 0.03465, 0.47678, 0.53411 ),
    occ = 0.901,
    uiso = 0.3207
    )

)		 AtomSet(
  Atom AX(
    coords = ( 0.15710, 0.15710, 0.50000 ),
    occ = 4.340,
    uiso = 0.3023
    )
,
  Atom AX(
    coords = ( 0.00650, 0.30370, 0.65010 ),
    occ = 4.880,
    uiso = 0.3320
    )
,
  Atom AX(
    coords = ( 0.09200, 0.13120, 0.39690 ),
    occ = 3.310,
    uiso = 0.2831
    )
,
  Atom AX(
    coords = ( -0.10220, 0.39090, 0.27980 ),
    occ = 1.910,
    uiso = 0.2395
    )
,
  Atom AX(
    coords = ( -0.04030, 0.07870, -0.08180 ),
    occ = 2.170,
    uiso = 0.3426
    )
,
  Atom AX(
    coords = ( 0.04170, 0.26140, -0.17340 ),
    occ = 2.760,
    uiso = 0.3698
    )
,
  Atom AX(
    coords = ( 0.14910, 0.37450, 0.43340 ),
    occ = 1.960,
    uiso = 0.3238
    )
,
  Atom AX(
    coords = ( 0.13330, 0.45930, 0.36540 ),
    occ = 2.500,
    uiso = 0.3463
    )
,
  Atom AX(
    coords = ( -0.12040, 0.24520, 0.41370 ),
    occ = 0.870,
    uiso = 0.2114
    )
,
  Atom AX(
    coords = ( -0.14330, 0.20120, 0.65560 ),
    occ = 1.190,
    uiso = 0.3027
    )
,
  Atom AX(
    coords = ( -0.14750, 0.13910, -0.13380 ),
    occ = 0.980,
    uiso = 0.2948
    )
,
  Atom AX(
    coords = ( -0.04290, 0.30700, -0.01710 ),
    occ = 1.070,
    uiso = 0.3114
    )
,
  Atom AX(
    coords = ( 0.13160, 0.16990, 0.15430 ),
    occ = 0.670,
    uiso = 0.2379
    )
,
  Atom AX(
    coords = ( 0.06960, 0.17140, -0.02050 ),
    occ = 0.710,
    uiso = 0.2495
    )
,
  Atom AX(
    coords = ( 0.03460, 0.47680, 0.53410 ),
    occ = 0.900,
    uiso = 0.3207
    )

)		 OK

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Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

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OK

Test 49: tstl_auto_polyala_helix - python

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 92.344)
CellAxis(value = 23.827)
CellAxis(value = 63.525)
CellAngle(value = 90.00)
CellAngle(value = 130.24)
CellAngle(value = 90.00)
CellAxis(value = 92.344)
CellAxis(value = 23.827)
CellAxis(value = 63.525)
CellAngle(value = 90.00)
CellAngle(value = 130.24)
CellAngle(value = 90.00)
 OK

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solutions

Name Previous version This version Status
SOLUTION_ANNOTATIONS
Text(value = RFZ=4.1 TFZ=3.7 PAK=0 LLG=31 TFZ==4.5 LLG=40 TFZ==4.4 PAK=0 LLG=40 TFZ==4.4)
Text(value = RFZ=4.3 TFZ=4.0 PAK=0 LLG=29 LLG=39 PAK=0 LLG=39)
Text(value = RFZ=4.2 TFZ=3.4 PAK=0 LLG=29 LLG=39 PAK=0 LLG=39)
Text(value = RFZ=4.1 TFZ=3.4 PAK=0 LLG=29 LLG=39 PAK=0 LLG=39)
Text(value = RFZ=3.8 TFZ=3.9 PAK=0 LLG=28 LLG=39 PAK=0 LLG=39)
Text(value = RFZ=4.1 TFZ=3.5 PAK=0 LLG=27 LLG=37 PAK=0 LLG=37)
Text(value = RFZ=3.8 TFZ=4.6 PAK=0 LLG=27 LLG=37 PAK=0 LLG=37)
Text(value = RFZ=4.3 TFZ=3.0 PAK=0 LLG=28 LLG=37 PAK=0 LLG=37)
Text(value = RFZ=4.3 TFZ=3.0 PAK=0 LLG=30 LLG=36 PAK=0 LLG=36)
Text(value = RFZ=4.3 TFZ=3.0 PAK=0 LLG=30 LLG=36 PAK=0 LLG=40 TFZ==4.9)
Text(value = RFZ=4.1 TFZ=3.7 PAK=0 LLG=31 TFZ==4.5 LLG=40 TFZ==4.4 PAK=0 LLG=40)
Text(value = RFZ=3.8 TFZ=3.9 PAK=0 LLG=28 LLG=39 PAK=0 LLG=40)
Text(value = RFZ=4.2 TFZ=3.4 PAK=0 LLG=29 LLG=39 PAK=0 LLG=39)
Text(value = RFZ=4.3 TFZ=4.0 PAK=0 LLG=29 LLG=39 PAK=0 LLG=39)
Text(value = RFZ=4.1 TFZ=3.4 PAK=0 LLG=29 LLG=39 PAK=0 LLG=39)
Text(value = RFZ=4.3 TFZ=3.0 PAK=0 LLG=28 LLG=37 PAK=0 LLG=38)
Text(value = RFZ=4.1 TFZ=3.5 PAK=0 LLG=27 LLG=37 PAK=0 LLG=37)
Text(value = RFZ=3.8 TFZ=4.6 PAK=0 LLG=27 LLG=37 PAK=0 LLG=37)
 element 0: RFZ=4.1 TFZ=3.7 PAK=0 LLG=31 TFZ==4.5 LLG=40 TFZ==4.4 PAK=0 LLG=40 TFZ==4.4 different from RFZ=4.3 TFZ=3.0 PAK=0 LLG=30 LLG=36 PAK=0 LLG=40 TFZ==4.9
SOLUTION_COUNT Integer(value = 9) Integer(value = 9) OK
SOLUTIONS
Solution(
  Molecule(
    ensemble = helix_ala,
    rotation = ( 30.13, 11.26, 121.46 ),
    translation = ( 0.14159, -0.00121, -0.21319 )
    )

)
Solution(
  Molecule(
    ensemble = helix_ala,
    rotation = ( 331.26, 13.27, 89.87 ),
    translation = ( 0.14138, 0.00426, -0.17723 )
    )

)
Solution(
  Molecule(
    ensemble = helix_ala,
    rotation = ( 334.25, 11.43, 89.88 ),
    translation = ( -0.06090, 0.00740, 0.27093 )
    )

)
Solution(
  Molecule(
    ensemble = helix_ala,
    rotation = ( 333.81, 11.51, 80.28 ),
    translation = ( -0.09271, -0.00645, 0.21055 )
    )

)
Solution(
  Molecule(
    ensemble = helix_ala,
    rotation = ( 324.90, 11.78, 22.69 ),
    translation = ( -0.04347, 0.01267, -0.20011 )
    )

)
Solution(
  Molecule(
    ensemble = helix_ala,
    rotation = ( 29.78, 11.61, 118.73 ),
    translation = ( 0.04179, -0.00220, -0.15758 )
    )

)
Solution(
  Molecule(
    ensemble = helix_ala,
    rotation = ( 332.93, 10.70, 279.70 ),
    translation = ( -0.06075, -0.00274, 0.26906 )
    )

)
Solution(
  Molecule(
    ensemble = helix_ala,
    rotation = ( 329.98, 11.67, 82.40 ),
    translation = ( 0.20683, 0.00036, 0.20086 )
    )

)
Solution(
  Molecule(
    ensemble = helix_ala,
    rotation = ( 335.45, 12.13, 111.30 ),
    translation = ( -0.02974, -0.00711, -0.16941 )
    )

)
Solution(
  Molecule(
    ensemble = helix_ala,
    rotation = ( 331.37, 11.51, 114.88 ),
    translation = ( -0.02808, -0.00324, -0.16974 )
    )

)
Solution(
  Molecule(
    ensemble = helix_ala,
    rotation = ( 30.85, 11.10, 119.16 ),
    translation = ( 0.14196, -0.00159, -0.21447 )
    )

)
Solution(
  Molecule(
    ensemble = helix_ala,
    rotation = ( 323.98, 12.24, 23.39 ),
    translation = ( -0.04407, 0.01604, -0.20002 )
    )

)
Solution(
  Molecule(
    ensemble = helix_ala,
    rotation = ( 334.92, 11.48, 89.07 ),
    translation = ( -0.06099, 0.00661, 0.27122 )
    )

)
Solution(
  Molecule(
    ensemble = helix_ala,
    rotation = ( 331.64, 13.23, 90.47 ),
    translation = ( 0.14159, 0.00347, -0.17703 )
    )

)
Solution(
  Molecule(
    ensemble = helix_ala,
    rotation = ( 332.98, 11.54, 81.20 ),
    translation = ( -0.09264, -0.00516, 0.21005 )
    )

)
Solution(
  Molecule(
    ensemble = helix_ala,
    rotation = ( 329.42, 11.62, 81.47 ),
    translation = ( 0.20647, 0.00099, 0.20035 )
    )

)
Solution(
  Molecule(
    ensemble = helix_ala,
    rotation = ( 29.62, 11.66, 119.11 ),
    translation = ( 0.04157, -0.00216, -0.15777 )
    )

)
Solution(
  Molecule(
    ensemble = helix_ala,
    rotation = ( 332.94, 10.70, 279.69 ),
    translation = ( -0.06077, -0.00273, 0.26904 )
    )

)
 OK
BFACTOR
Bfactor(value = -11.613)
Bfactor(value = -13.044)
Bfactor(value = -12.932)
Bfactor(value = -12.621)
Bfactor(value = -12.506)
Bfactor(value = -11.666)
Bfactor(value = -11.575)
Bfactor(value = -11.250)
Bfactor(value = -7.311)
Bfactor(value = -14.112)
Bfactor(value = -13.181)
Bfactor(value = -14.052)
Bfactor(value = -13.345)
Bfactor(value = -13.234)
Bfactor(value = -13.055)
Bfactor(value = -12.340)
Bfactor(value = -12.000)
Bfactor(value = -11.575)
 element 8: element 0: -7.31059231418209 outside tolerance (3.0) of -11.575442833998368

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auto_pak_rnp_function

Name Previous version This version Status
SOLUTION_SCORES
LLGScore(value = 39.80)
LLGScore(value = 38.99)
LLGScore(value = 38.95)
LLGScore(value = 38.59)
LLGScore(value = 38.51)
LLGScore(value = 36.98)
LLGScore(value = 36.81)
LLGScore(value = 36.68)
LLGScore(value = 36.30)
LLGScore(value = 40.48)
LLGScore(value = 40.46)
LLGScore(value = 39.56)
LLGScore(value = 39.36)
LLGScore(value = 39.18)
LLGScore(value = 38.87)
LLGScore(value = 37.93)
LLGScore(value = 36.98)
LLGScore(value = 36.81)
 element 1: 38.99009041020281 outside tolerance (1.0) of 40.46152809093064

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vrms_refinement

Name Previous version This version Status
VRMS_RMS
VRMS(value = 0.146)
VRMS(value = 0.146)
VRMS(value = 0.146)
VRMS(value = 0.146)
VRMS(value = 0.146)
VRMS(value = 0.146)
VRMS(value = 0.146)
VRMS(value = 0.146)
VRMS(value = 0.146)
VRMS(value = 0.146)
VRMS(value = 0.146)
VRMS(value = 0.146)
VRMS(value = 0.146)
VRMS(value = 0.146)
VRMS(value = 0.146)
VRMS(value = 0.146)
VRMS(value = 0.146)
VRMS(value = 0.146)
 OK
VRMS_ENSEMBLE
Text(value = helix_ala)
Text(value = helix_ala)
Text(value = helix_ala)
Text(value = helix_ala)
Text(value = helix_ala)
Text(value = helix_ala)
Text(value = helix_ala)
Text(value = helix_ala)
Text(value = helix_ala)
Text(value = helix_ala)
Text(value = helix_ala)
Text(value = helix_ala)
Text(value = helix_ala)
Text(value = helix_ala)
Text(value = helix_ala)
Text(value = helix_ala)
Text(value = helix_ala)
Text(value = helix_ala)
 OK

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Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 8, failures: 3, unknowns: 0, disabled: 0 sections, 0 tests

Back to test

ERROR: incorrect results

Test 50: tstl_auto_polyala_helix - script

Jump to output, comparison, summary or Overview of tests

Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 92.344)
CellAxis(value = 23.827)
CellAxis(value = 63.525)
CellAngle(value = 90.00)
CellAngle(value = 130.24)
CellAngle(value = 90.00)
CellAxis(value = 92.340)
CellAxis(value = 23.830)
CellAxis(value = 63.530)
CellAngle(value = 90.00)
CellAngle(value = 130.24)
CellAngle(value = 90.00)
 OK

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solutions

Name Previous version This version Status
SOLUTION_ANNOTATIONS
Text(value = RFZ=4.1 TFZ=3.7 PAK=0 LLG=31 TFZ==4.5 LLG=40 TFZ==4.4 PAK=0 LLG=40 TFZ==4.4)
Text(value = RFZ=4.3 TFZ=4.0 PAK=0 LLG=29 LLG=39 PAK=0 LLG=39)
Text(value = RFZ=4.2 TFZ=3.4 PAK=0 LLG=29 LLG=39 PAK=0 LLG=39)
Text(value = RFZ=4.1 TFZ=3.4 PAK=0 LLG=29 LLG=39 PAK=0 LLG=39)
Text(value = RFZ=3.8 TFZ=3.9 PAK=0 LLG=28 LLG=39 PAK=0 LLG=39)
Text(value = RFZ=4.1 TFZ=3.5 PAK=0 LLG=27 LLG=37 PAK=0 LLG=37)
Text(value = RFZ=3.8 TFZ=4.6 PAK=0 LLG=27 LLG=37 PAK=0 LLG=37)
Text(value = RFZ=4.3 TFZ=3.0 PAK=0 LLG=28 LLG=37 PAK=0 LLG=37)
Text(value = RFZ=4.3 TFZ=3.0 PAK=0 LLG=30 LLG=36 PAK=0 LLG=36)
Text(value = RFZ=4.3 TFZ=3.0 PAK=0 LLG=30 LLG=36 PAK=0 LLG=40 TFZ==4.9)
Text(value = RFZ=4.1 TFZ=3.7 PAK=0 LLG=31 TFZ==4.5 LLG=40 TFZ==4.4 PAK=0 LLG=40)
Text(value = RFZ=3.8 TFZ=3.9 PAK=0 LLG=28 LLG=39 PAK=0 LLG=40)
Text(value = RFZ=4.2 TFZ=3.4 PAK=0 LLG=29 LLG=39 PAK=0 LLG=39)
Text(value = RFZ=4.3 TFZ=4.0 PAK=0 LLG=29 LLG=39 PAK=0 LLG=39)
Text(value = RFZ=4.1 TFZ=3.4 PAK=0 LLG=29 LLG=39 PAK=0 LLG=39)
Text(value = RFZ=4.3 TFZ=3.0 PAK=0 LLG=28 LLG=37 PAK=0 LLG=38)
Text(value = RFZ=4.1 TFZ=3.5 PAK=0 LLG=27 LLG=37 PAK=0 LLG=37)
Text(value = RFZ=3.8 TFZ=4.6 PAK=0 LLG=27 LLG=37 PAK=0 LLG=37)
 element 0: RFZ=4.1 TFZ=3.7 PAK=0 LLG=31 TFZ==4.5 LLG=40 TFZ==4.4 PAK=0 LLG=40 TFZ==4.4 different from RFZ=4.3 TFZ=3.0 PAK=0 LLG=30 LLG=36 PAK=0 LLG=40 TFZ==4.9
SOLUTION_COUNT Integer(value = 9) Integer(value = 9) OK
SOLUTIONS
Solution(
  Molecule(
    ensemble = helix_ala,
    rotation = ( 30.13, 11.26, 121.46 ),
    translation = ( 0.14159, -0.00121, -0.21319 )
    )

)
Solution(
  Molecule(
    ensemble = helix_ala,
    rotation = ( 331.26, 13.27, 89.87 ),
    translation = ( 0.14138, 0.00426, -0.17723 )
    )

)
Solution(
  Molecule(
    ensemble = helix_ala,
    rotation = ( 334.25, 11.43, 89.88 ),
    translation = ( -0.06090, 0.00740, 0.27093 )
    )

)
Solution(
  Molecule(
    ensemble = helix_ala,
    rotation = ( 333.81, 11.51, 80.28 ),
    translation = ( -0.09271, -0.00645, 0.21055 )
    )

)
Solution(
  Molecule(
    ensemble = helix_ala,
    rotation = ( 324.90, 11.78, 22.69 ),
    translation = ( -0.04347, 0.01267, -0.20011 )
    )

)
Solution(
  Molecule(
    ensemble = helix_ala,
    rotation = ( 29.78, 11.61, 118.73 ),
    translation = ( 0.04179, -0.00220, -0.15758 )
    )

)
Solution(
  Molecule(
    ensemble = helix_ala,
    rotation = ( 332.93, 10.70, 279.70 ),
    translation = ( -0.06075, -0.00274, 0.26906 )
    )

)
Solution(
  Molecule(
    ensemble = helix_ala,
    rotation = ( 329.98, 11.67, 82.40 ),
    translation = ( 0.20683, 0.00036, 0.20086 )
    )

)
Solution(
  Molecule(
    ensemble = helix_ala,
    rotation = ( 335.45, 12.13, 111.30 ),
    translation = ( -0.02974, -0.00711, -0.16941 )
    )

)
Solution(
  Molecule(
    ensemble = helix_ala,
    rotation = ( 331.37, 11.51, 114.88 ),
    translation = ( -0.02808, -0.00324, -0.16974 )
    )

)
Solution(
  Molecule(
    ensemble = helix_ala,
    rotation = ( 30.85, 11.10, 119.16 ),
    translation = ( 0.14196, -0.00159, -0.21447 )
    )

)
Solution(
  Molecule(
    ensemble = helix_ala,
    rotation = ( 323.98, 12.24, 23.38 ),
    translation = ( -0.04407, 0.01604, -0.20002 )
    )

)
Solution(
  Molecule(
    ensemble = helix_ala,
    rotation = ( 334.92, 11.48, 89.07 ),
    translation = ( -0.06099, 0.00661, 0.27122 )
    )

)
Solution(
  Molecule(
    ensemble = helix_ala,
    rotation = ( 331.64, 13.23, 90.47 ),
    translation = ( 0.14159, 0.00347, -0.17703 )
    )

)
Solution(
  Molecule(
    ensemble = helix_ala,
    rotation = ( 332.98, 11.54, 81.20 ),
    translation = ( -0.09264, -0.00516, 0.21005 )
    )

)
Solution(
  Molecule(
    ensemble = helix_ala,
    rotation = ( 329.42, 11.62, 81.47 ),
    translation = ( 0.20647, 0.00099, 0.20035 )
    )

)
Solution(
  Molecule(
    ensemble = helix_ala,
    rotation = ( 29.62, 11.66, 119.11 ),
    translation = ( 0.04157, -0.00216, -0.15777 )
    )

)
Solution(
  Molecule(
    ensemble = helix_ala,
    rotation = ( 332.94, 10.70, 279.69 ),
    translation = ( -0.06077, -0.00273, 0.26904 )
    )

)
 OK
BFACTOR
Bfactor(value = -11.613)
Bfactor(value = -13.044)
Bfactor(value = -12.932)
Bfactor(value = -12.621)
Bfactor(value = -12.506)
Bfactor(value = -11.666)
Bfactor(value = -11.575)
Bfactor(value = -11.250)
Bfactor(value = -7.311)
Bfactor(value = -14.112)
Bfactor(value = -13.181)
Bfactor(value = -14.052)
Bfactor(value = -13.345)
Bfactor(value = -13.234)
Bfactor(value = -13.055)
Bfactor(value = -12.340)
Bfactor(value = -12.000)
Bfactor(value = -11.575)
 element 8: element 0: -7.31059231418209 outside tolerance (3.0) of -11.57544

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auto_pak_rnp_function

Name Previous version This version Status
SOLUTION_SCORES
LLGScore(value = 39.80)
LLGScore(value = 38.99)
LLGScore(value = 38.95)
LLGScore(value = 38.59)
LLGScore(value = 38.51)
LLGScore(value = 36.98)
LLGScore(value = 36.81)
LLGScore(value = 36.68)
LLGScore(value = 36.30)
LLGScore(value = 40.50)
LLGScore(value = 40.50)
LLGScore(value = 39.60)
LLGScore(value = 39.40)
LLGScore(value = 39.20)
LLGScore(value = 38.90)
LLGScore(value = 37.90)
LLGScore(value = 37.00)
LLGScore(value = 36.80)
 element 1: 38.99009041020281 outside tolerance (1.0) of 40.5

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vrms_refinement

Name Previous version This version Status
VRMS_RMS
VRMS(value = 0.146)
VRMS(value = 0.146)
VRMS(value = 0.146)
VRMS(value = 0.146)
VRMS(value = 0.146)
VRMS(value = 0.146)
VRMS(value = 0.146)
VRMS(value = 0.146)
VRMS(value = 0.146)
VRMS(value = 0.146)
VRMS(value = 0.146)
VRMS(value = 0.146)
VRMS(value = 0.146)
VRMS(value = 0.146)
VRMS(value = 0.146)
VRMS(value = 0.146)
VRMS(value = 0.146)
VRMS(value = 0.146)
 OK
VRMS_ENSEMBLE
Text(value = helix_ala)
Text(value = helix_ala)
Text(value = helix_ala)
Text(value = helix_ala)
Text(value = helix_ala)
Text(value = helix_ala)
Text(value = helix_ala)
Text(value = helix_ala)
Text(value = helix_ala)
Text(value = helix_ala)
Text(value = helix_ala)
Text(value = helix_ala)
Text(value = helix_ala)
Text(value = helix_ala)
Text(value = helix_ala)
Text(value = helix_ala)
Text(value = helix_ala)
Text(value = helix_ala)
 OK

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Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 8, failures: 3, unknowns: 0, disabled: 0 sections, 0 tests

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ERROR: incorrect results

Test 51: tstb_ep_ssadins - python

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

sad_specific_statistics

Name Previous version This version Status
F_ELEM
Text(value = S)
Text(value = S)
 OK
F_PRIME
ScatteringFactor(value = 0.32)
ScatteringFactor(value = 0.32)
 OK
F_DOUBLEPRIME
ScatteringFactor(value = 0.56)
ScatteringFactor(value = 0.56)
 OK

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ep_dataset_statistics

Name Previous version This version Status
MILLER_SIZE Integer(value = 3632) Integer(value = 3632) OK

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ep_phasing_statistics

Name Previous version This version Status
ATOMS_COUNT Integer(value = 6) Integer(value = 6) OK
LLG SAD_LLG(value = -452.8) SAD_LLG(value = -452.8) OK
ATOMS AtomSet(
  Atom S(
    coords = ( 0.27265, 0.42161, 0.67679 ),
    occ = 1.091,
    uiso = 0.2065
    )
,
  Atom S(
    coords = ( 0.31113, 0.61551, 0.38921 ),
    occ = 0.951,
    uiso = 0.2140
    )
,
  Atom S(
    coords = ( 0.24203, 0.51986, 0.58433 ),
    occ = 1.153,
    uiso = 0.2937
    )
,
  Atom S(
    coords = ( 0.00116, 0.41718, 0.72398 ),
    occ = 1.040,
    uiso = 0.3076
    )
,
  Atom S(
    coords = ( 0.10208, 0.11039, 0.66420 ),
    occ = 0.891,
    uiso = 0.2680
    )
,
  Atom S(
    coords = ( 0.09258, 0.33867, 0.78777 ),
    occ = 1.093,
    uiso = 0.2824
    )

)		 AtomSet(
  Atom S(
    coords = ( 0.27265, 0.42161, 0.67679 ),
    occ = 1.091,
    uiso = 0.2065
    )
,
  Atom S(
    coords = ( 0.31113, 0.61551, 0.38921 ),
    occ = 0.951,
    uiso = 0.2140
    )
,
  Atom S(
    coords = ( 0.24203, 0.51986, 0.58433 ),
    occ = 1.153,
    uiso = 0.2937
    )
,
  Atom S(
    coords = ( 0.00116, 0.41718, 0.72398 ),
    occ = 1.040,
    uiso = 0.3076
    )
,
  Atom S(
    coords = ( 0.10208, 0.11039, 0.66420 ),
    occ = 0.891,
    uiso = 0.2680
    )
,
  Atom S(
    coords = ( 0.09258, 0.33867, 0.78777 ),
    occ = 1.093,
    uiso = 0.2824
    )

)		 OK

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Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

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OK

Test 52: tstb_ep_ssadins - script

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

sad_specific_statistics

Name Previous version This version Status
F_ELEM
Text(value = S)
Text(value = S)
 OK
F_PRIME
ScatteringFactor(value = 0.32)
ScatteringFactor(value = 0.32)
 OK
F_DOUBLEPRIME
ScatteringFactor(value = 0.56)
ScatteringFactor(value = 0.56)
 OK

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ep_dataset_statistics

Name Previous version This version Status
MILLER_SIZE Integer(value = 3632) Integer(value = 3632) OK

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ep_phasing_statistics

Name Previous version This version Status
ATOMS_COUNT Integer(value = 6) Integer(value = 6) OK
LLG SAD_LLG(value = -452.8) SAD_LLG(value = -452.8) OK
ATOMS AtomSet(
  Atom S(
    coords = ( 0.27265, 0.42161, 0.67679 ),
    occ = 1.091,
    uiso = 0.2065
    )
,
  Atom S(
    coords = ( 0.31113, 0.61551, 0.38921 ),
    occ = 0.951,
    uiso = 0.2140
    )
,
  Atom S(
    coords = ( 0.24203, 0.51986, 0.58433 ),
    occ = 1.153,
    uiso = 0.2937
    )
,
  Atom S(
    coords = ( 0.00116, 0.41718, 0.72398 ),
    occ = 1.040,
    uiso = 0.3076
    )
,
  Atom S(
    coords = ( 0.10208, 0.11039, 0.66420 ),
    occ = 0.891,
    uiso = 0.2680
    )
,
  Atom S(
    coords = ( 0.09258, 0.33867, 0.78777 ),
    occ = 1.093,
    uiso = 0.2824
    )

)		 AtomSet(
  Atom S(
    coords = ( 0.27270, 0.42160, 0.67680 ),
    occ = 1.090,
    uiso = 0.2066
    )
,
  Atom S(
    coords = ( 0.31110, 0.61550, 0.38920 ),
    occ = 0.950,
    uiso = 0.2139
    )
,
  Atom S(
    coords = ( 0.24200, 0.51990, 0.58430 ),
    occ = 1.150,
    uiso = 0.2937
    )
,
  Atom S(
    coords = ( 0.00120, 0.41720, 0.72400 ),
    occ = 1.040,
    uiso = 0.3075
    )
,
  Atom S(
    coords = ( 0.10210, 0.11040, 0.66420 ),
    occ = 0.890,
    uiso = 0.2680
    )
,
  Atom S(
    coords = ( 0.09260, 0.33870, 0.78780 ),
    occ = 1.090,
    uiso = 0.2824
    )

)		 OK

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Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

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OK

Test 53: tst_rnp_toxd - python

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 73.582)
CellAxis(value = 38.733)
CellAxis(value = 23.189)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAxis(value = 73.582)
CellAxis(value = 38.733)
CellAxis(value = 23.189)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
 OK

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solutions

Name Previous version This version Status
SOLUTION_ANNOTATIONS
Text(value = RFZ=3.7 TFZ=8.1 LLG=62 TFZ==8.2)
Text(value = RFZ=3.7 TFZ=8.1 LLG=62 TFZ==8.2)
 OK
SOLUTION_COUNT Integer(value = 1) Integer(value = 1) OK
SOLUTIONS
Solution(
  Molecule(
    ensemble = toxd,
    rotation = ( 142.59, 22.50, 202.63 ),
    translation = ( 0.88160, 0.19895, 0.92854 )
    )

)
Solution(
  Molecule(
    ensemble = toxd,
    rotation = ( 142.59, 22.50, 202.63 ),
    translation = ( 0.88160, 0.19895, 0.92854 )
    )

)
 OK
BFACTOR
Bfactor(value = 2.756)
Bfactor(value = 2.756)
 OK

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auto_pak_rnp_function

Name Previous version This version Status
SOLUTION_SCORES
LLGScore(value = 62.15)
LLGScore(value = 62.15)
 OK

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vrms_refinement

Name Previous version This version Status
VRMS_RMS
VRMS(value = 1.136)
VRMS(value = 1.120)
VRMS(value = 1.136)
VRMS(value = 1.120)
 OK
VRMS_ENSEMBLE
Text(value = toxd)
Text(value = toxd)
 OK

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Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

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OK

Test 54: tst_rnp_toxd - script

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 73.582)
CellAxis(value = 38.733)
CellAxis(value = 23.189)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAxis(value = 73.580)
CellAxis(value = 38.730)
CellAxis(value = 23.190)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
 OK

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solutions

Name Previous version This version Status
SOLUTION_ANNOTATIONS
Text(value = RFZ=3.7 TFZ=8.1 LLG=62 TFZ==8.2)
Text(value = RFZ=3.7 TFZ=8.1 LLG=62 TFZ==8.2)
 OK
SOLUTION_COUNT Integer(value = 1) Integer(value = 1) OK
SOLUTIONS
Solution(
  Molecule(
    ensemble = toxd,
    rotation = ( 142.59, 22.50, 202.63 ),
    translation = ( 0.88160, 0.19895, 0.92854 )
    )

)
Solution(
  Molecule(
    ensemble = toxd,
    rotation = ( 142.59, 22.50, 202.63 ),
    translation = ( 0.88160, 0.19895, 0.92854 )
    )

)
 OK
BFACTOR
Bfactor(value = 2.756)
Bfactor(value = 2.756)
 OK

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auto_pak_rnp_function

Name Previous version This version Status
SOLUTION_SCORES
LLGScore(value = 62.15)
LLGScore(value = 62.20)
 OK

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vrms_refinement

Name Previous version This version Status
VRMS_RMS
VRMS(value = 1.136)
VRMS(value = 1.120)
VRMS(value = 1.139)
VRMS(value = 1.121)
 OK
VRMS_ENSEMBLE
Text(value = toxd)
Text(value = toxd)
 OK

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Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

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OK

Test 55: tst_llg_toxd - python

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 73.582)
CellAxis(value = 38.733)
CellAxis(value = 23.189)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAxis(value = 73.582)
CellAxis(value = 38.733)
CellAxis(value = 23.189)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
 OK

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solutions

Name Previous version This version Status
SOLUTION_ANNOTATIONS
Text(value = RFZ=3.7 TFZ=8.1 LLG=62 TFZ==8.2)
Text(value = RFZ=3.7 TFZ=8.1 LLG=62 TFZ==8.2)
 OK
SOLUTION_COUNT Integer(value = 1) Integer(value = 1) OK
SOLUTIONS
Solution(
  Molecule(
    ensemble = toxd,
    rotation = ( 142.59, 22.45, 202.59 ),
    translation = ( 0.88150, 0.19979, 0.92930 )
    )

)
Solution(
  Molecule(
    ensemble = toxd,
    rotation = ( 142.59, 22.45, 202.59 ),
    translation = ( 0.88150, 0.19979, 0.92930 )
    )

)
 OK
BFACTOR
Bfactor(value = 1.901)
Bfactor(value = 1.901)
 OK

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auto_pak_rnp_function

Name Previous version This version Status
SOLUTION_SCORES
LLGScore(value = 62.28)
LLGScore(value = 62.28)
 OK

Back to comparisons

vrms_refinement

Name Previous version This version Status
VRMS_RMS
VRMS(value = 1.126)
VRMS(value = 1.110)
VRMS(value = 1.126)
VRMS(value = 1.110)
 OK
VRMS_ENSEMBLE
Text(value = toxd)
Text(value = toxd)
 OK

Back to comparisons

Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

Back to test

OK

Test 56: tst_llg_toxd - script

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Output:

Back to test

Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 73.582)
CellAxis(value = 38.733)
CellAxis(value = 23.189)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAxis(value = 73.580)
CellAxis(value = 38.730)
CellAxis(value = 23.190)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
 OK

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solutions

Name Previous version This version Status
SOLUTION_ANNOTATIONS
Text(value = RFZ=3.7 TFZ=8.1 LLG=62 TFZ==8.2)
Text(value = RFZ=3.7 TFZ=8.1 LLG=62 TFZ==8.2)
 OK
SOLUTION_COUNT Integer(value = 1) Integer(value = 1) OK
SOLUTIONS
Solution(
  Molecule(
    ensemble = toxd,
    rotation = ( 142.59, 22.45, 202.59 ),
    translation = ( 0.88150, 0.19979, 0.92930 )
    )

)
Solution(
  Molecule(
    ensemble = toxd,
    rotation = ( 142.59, 22.45, 202.59 ),
    translation = ( 0.88150, 0.19979, 0.92930 )
    )

)
 OK
BFACTOR
Bfactor(value = 1.901)
Bfactor(value = 1.901)
 OK

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auto_pak_rnp_function

Name Previous version This version Status
SOLUTION_SCORES
LLGScore(value = 62.28)
LLGScore(value = 62.30)
 OK

Back to comparisons

vrms_refinement

Name Previous version This version Status
VRMS_RMS
VRMS(value = 1.126)
VRMS(value = 1.110)
VRMS(value = 1.129)
VRMS(value = 1.111)
 OK
VRMS_ENSEMBLE
Text(value = toxd)
Text(value = toxd)
 OK

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Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

Back to test

OK

Test 57: tst_auto_beta_prune - python

Jump to output, comparison, summary or Overview of tests

Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 75.110)
CellAxis(value = 75.110)
CellAxis(value = 133.310)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 120.00)
CellAxis(value = 75.110)
CellAxis(value = 75.110)
CellAxis(value = 133.310)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 120.00)
 OK

Back to comparisons

solutions

Name Previous version This version Status
SOLUTION_ANNOTATIONS
Text(value = RFZ=6.7 TFZ=14.2 PAK=0 LLG=178 TFZ==15.8 RFZ=5.4 TFZ=18.5 PAK=15 LLG=480 TFZ==21.5 OCC=514 PAK=8 PAK=8 LLG=480 TFZ==21.5)
Text(value = RFZ=6.7 TFZ=14.2 PAK=0 LLG=178 TFZ==15.8 RFZ=5.4 TFZ=18.5 PAK=15 LLG=480 TFZ==21.5 OCC=514 PAK=8 PAK=8 LLG=480 TFZ==21.5)
 OK
SOLUTION_COUNT Integer(value = 1) Integer(value = 1) OK
SOLUTIONS
Solution(
  Molecule(
    ensemble = beta2,
    rotation = ( 200.30, 41.75, 183.31 ),
    translation = ( -0.49425, -0.15062, -0.28296 )
    )
,
  Molecule(
    ensemble = beta1,
    rotation = ( 202.93, 39.60, 183.51 ),
    translation = ( -0.51011, -0.16558, -0.27964 )
    )

)
Solution(
  Molecule(
    ensemble = beta2,
    rotation = ( 200.30, 41.75, 183.32 ),
    translation = ( -0.49414, -0.15063, -0.28295 )
    )
,
  Molecule(
    ensemble = beta1,
    rotation = ( 202.93, 39.59, 183.51 ),
    translation = ( -0.51019, -0.16561, -0.27962 )
    )

)
 OK
BFACTOR
Bfactor(value = -0.648)
Bfactor(value = 0.381)
Bfactor(value = -0.622)
Bfactor(value = 0.379)
 OK

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auto_pak_rnp_function

Name Previous version This version Status
SOLUTION_SCORES
LLGScore(value = 479.68)
LLGScore(value = 479.57)
 OK

Back to comparisons

vrms_refinement

Name Previous version This version Status
VRMS_RMS
VRMS(value = 0.945)
VRMS(value = 0.708)
VRMS(value = 0.945)
VRMS(value = 0.708)
 OK
VRMS_ENSEMBLE
Text(value = beta1[2])
Text(value = beta2[1])
Text(value = beta1[2])
Text(value = beta2[1])
 OK

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Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

Back to test

OK

Test 58: tst_auto_beta_prune - script

Jump to output, comparison, summary or Overview of tests

Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 75.110)
CellAxis(value = 75.110)
CellAxis(value = 133.310)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 120.00)
CellAxis(value = 75.110)
CellAxis(value = 75.110)
CellAxis(value = 133.310)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 120.00)
 OK

Back to comparisons

solutions

Name Previous version This version Status
SOLUTION_ANNOTATIONS
Text(value = RFZ=6.7 TFZ=14.2 PAK=0 LLG=178 TFZ==15.8 RFZ=5.4 TFZ=18.5 PAK=15 LLG=480 TFZ==21.5 OCC=514 PAK=8 PAK=8 LLG=480 TFZ==21.5)
Text(value = RFZ=6.7 TFZ=14.2 PAK=0 LLG=178 TFZ==15.8 RFZ=5.4 TFZ=18.5 PAK=15 LLG=480 TFZ==21.5 OCC=514 PAK=8 PAK=8 LLG=480 TFZ==21.5)
 OK
SOLUTION_COUNT Integer(value = 1) Integer(value = 1) OK
SOLUTIONS
Solution(
  Molecule(
    ensemble = beta2,
    rotation = ( 200.30, 41.75, 183.31 ),
    translation = ( -0.49425, -0.15062, -0.28296 )
    )
,
  Molecule(
    ensemble = beta1,
    rotation = ( 202.93, 39.60, 183.51 ),
    translation = ( -0.51011, -0.16558, -0.27964 )
    )

)
Solution(
  Molecule(
    ensemble = beta2,
    rotation = ( 200.30, 41.75, 183.31 ),
    translation = ( -0.49414, -0.15063, -0.28295 )
    )
,
  Molecule(
    ensemble = beta1,
    rotation = ( 202.93, 39.59, 183.51 ),
    translation = ( -0.51019, -0.16561, -0.27962 )
    )

)
 OK
BFACTOR
Bfactor(value = -0.648)
Bfactor(value = 0.381)
Bfactor(value = -0.622)
Bfactor(value = 0.379)
 OK

Back to comparisons

auto_pak_rnp_function

Name Previous version This version Status
SOLUTION_SCORES
LLGScore(value = 479.68)
LLGScore(value = 479.60)
 OK

Back to comparisons

vrms_refinement

Name Previous version This version Status
VRMS_RMS
VRMS(value = 0.945)
VRMS(value = 0.708)
VRMS(value = 0.944)
VRMS(value = 0.708)
 OK
VRMS_ENSEMBLE
Text(value = beta1[2])
Text(value = beta2[1])
Text(value = beta1[2])
Text(value = beta2[1])
 OK

Back to comparisons

Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

Back to test

OK

Test 59: tst_mr_atom_pdb - python

Jump to output, comparison, summary or Overview of tests

Output:

Back to test

Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

ep_dataset_statistics

Name Previous version This version Status
MILLER_SIZE Integer(value = 32226) Integer(value = 32226) OK

Back to comparisons

ep_phasing_statistics

Name Previous version This version Status
ATOMS_COUNT Integer(value = 2) Integer(value = 2) OK
LLG SAD_LLG(value = -1208.3) SAD_LLG(value = -1208.3) OK
ATOMS AtomSet(
  Atom S(
    coords = ( 0.90751, 0.39970, 0.35138 ),
    occ = 3.592,
    uiso = 0.0658
    )
,
  Atom S(
    coords = ( 0.55209, 0.46316, 0.04472 ),
    occ = 0.973,
    uiso = 0.0715
    )

)		 AtomSet(
  Atom S(
    coords = ( 0.90751, 0.39970, 0.35138 ),
    occ = 3.592,
    uiso = 0.0658
    )
,
  Atom S(
    coords = ( 0.55209, 0.46316, 0.04472 ),
    occ = 0.973,
    uiso = 0.0715
    )

)		 OK

Back to comparisons

Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 4, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

Back to test

OK

Test 60: tst_mr_atom_pdb - script

Jump to output, comparison, summary or Overview of tests

Output:

Back to test

Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

ep_dataset_statistics

Name Previous version This version Status
MILLER_SIZE Integer(value = 32226) Integer(value = 32226) OK

Back to comparisons

ep_phasing_statistics

Name Previous version This version Status
ATOMS_COUNT Integer(value = 2) Integer(value = 2) OK
LLG SAD_LLG(value = -1208.3) SAD_LLG(value = -1208.3) OK
ATOMS AtomSet(
  Atom S(
    coords = ( 0.90751, 0.39970, 0.35138 ),
    occ = 3.592,
    uiso = 0.0658
    )
,
  Atom S(
    coords = ( 0.55209, 0.46316, 0.04472 ),
    occ = 0.973,
    uiso = 0.0715
    )

)		 AtomSet(
  Atom S(
    coords = ( 0.90750, 0.39970, 0.35140 ),
    occ = 3.590,
    uiso = 0.0659
    )
,
  Atom S(
    coords = ( 0.55210, 0.46320, 0.04470 ),
    occ = 0.970,
    uiso = 0.0716
    )

)		 OK

Back to comparisons

Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 4, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

Back to test

OK

Test 61: tst_ptf_1bik_toxd - python

Jump to output, comparison, summary or Overview of tests

Output:

Back to test

Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 73.582)
CellAxis(value = 38.733)
CellAxis(value = 23.189)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAxis(value = 73.582)
CellAxis(value = 38.733)
CellAxis(value = 23.189)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
 OK

Back to comparisons

solutions

Name Previous version This version Status
SOLUTION_ANNOTATIONS
Text(value = RFZ=5.5 TFZ=31.4 PAK=0 LLG=113 LLG=164 PAK=1 LLG=164)
Text(value = RFZ=5.5 TFZ=31.4 PAK=0 LLG=113 LLG=164 PAK=1 LLG=164)
 OK
SOLUTION_COUNT Integer(value = 1) Integer(value = 1) OK
SOLUTIONS
Solution(
  Molecule(
    ensemble = ens1bik,
    rotation = ( 321.40, 21.14, 204.27 ),
    translation = ( 0.62263, -0.19923, -0.52843 )
    )

)
Solution(
  Molecule(
    ensemble = ens1bik,
    rotation = ( 321.39, 21.13, 204.28 ),
    translation = ( 0.62266, -0.19937, -0.52816 )
    )

)
 OK
BFACTOR
Bfactor(value = 0.201)
Bfactor(value = 0.202)
 OK

Back to comparisons

auto_pak_rnp_function

Name Previous version This version Status
SOLUTION_SCORES
LLGScore(value = 164.28)
LLGScore(value = 164.39)
 OK

Back to comparisons

vrms_refinement

Name Previous version This version Status
VRMS_RMS
VRMS(value = 0.797)
VRMS(value = 0.797)
 OK
VRMS_ENSEMBLE
Text(value = ens1bik)
Text(value = ens1bik)
 OK

Back to comparisons

Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

Back to test

OK

Test 62: tst_ptf_1bik_toxd - script

Jump to output, comparison, summary or Overview of tests

Output:

Back to test

Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 73.582)
CellAxis(value = 38.733)
CellAxis(value = 23.189)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAxis(value = 73.580)
CellAxis(value = 38.730)
CellAxis(value = 23.190)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
 OK

Back to comparisons

solutions

Name Previous version This version Status
SOLUTION_ANNOTATIONS
Text(value = RFZ=5.5 TFZ=31.4 PAK=0 LLG=113 LLG=164 PAK=1 LLG=164)
Text(value = RFZ=5.5 TFZ=31.4 PAK=0 LLG=113 LLG=164 PAK=1 LLG=164)
 OK
SOLUTION_COUNT Integer(value = 1) Integer(value = 1) OK
SOLUTIONS
Solution(
  Molecule(
    ensemble = ens1bik,
    rotation = ( 321.40, 21.14, 204.27 ),
    translation = ( 0.62263, -0.19923, -0.52843 )
    )

)
Solution(
  Molecule(
    ensemble = ens1bik,
    rotation = ( 321.39, 21.13, 204.28 ),
    translation = ( 0.62266, -0.19937, -0.52816 )
    )

)
 OK
BFACTOR
Bfactor(value = 0.201)
Bfactor(value = 0.202)
 OK

Back to comparisons

auto_pak_rnp_function

Name Previous version This version Status
SOLUTION_SCORES
LLGScore(value = 164.28)
LLGScore(value = 164.40)
 OK

Back to comparisons

vrms_refinement

Name Previous version This version Status
VRMS_RMS
VRMS(value = 0.797)
VRMS(value = 0.800)
 OK
VRMS_ENSEMBLE
Text(value = ens1bik)
Text(value = ens1bik)
 OK

Back to comparisons

Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

Back to test

OK

Test 63: tst_gyre_beta_blip - python

Jump to output, comparison, summary or Overview of tests

Output:

Back to test

Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

gyre_scores

Name Previous version This version Status
GYRE_LLG_SCORES
LLGScore(value = 33.29)
LLGScore(value = 18.71)
LLGScore(value = 12.03)
LLGScore(value = 33.29)
LLGScore(value = 18.71)
LLGScore(value = 12.03)
 OK

Back to comparisons

gyre_rottra

Name Previous version This version Status
GYRATION_2
GyreAngle(value = 1.39)
GyreAngle(value = 1.22)
GyreAngle(value = 1.86)
GyreTrans(value = 0.000)
GyreTrans(value = 0.000)
GyreTrans(value = 0.000)
GyreAngle(value = 1.39)
GyreAngle(value = 1.22)
GyreAngle(value = 1.86)
GyreTrans(value = 0.000)
GyreTrans(value = 0.000)
GyreTrans(value = 0.000)
 OK
GYRATION_4
GyreAngle(value = -4.40)
GyreAngle(value = 1.90)
GyreAngle(value = 4.79)
GyreTrans(value = 0.000)
GyreTrans(value = 0.000)
GyreTrans(value = 0.000)
GyreAngle(value = -4.40)
GyreAngle(value = 1.90)
GyreAngle(value = 4.79)
GyreTrans(value = 0.000)
GyreTrans(value = 0.000)
GyreTrans(value = 0.000)
 OK
GYRATION_3
GyreAngle(value = -2.54)
GyreAngle(value = 0.70)
GyreAngle(value = 2.75)
GyreTrans(value = -0.183)
GyreTrans(value = 0.892)
GyreTrans(value = 1.407)
GyreAngle(value = -2.54)
GyreAngle(value = 0.70)
GyreAngle(value = 2.75)
GyreTrans(value = -0.183)
GyreTrans(value = 0.892)
GyreTrans(value = 1.407)
 OK
GYRATION_5
GyreAngle(value = -0.02)
GyreAngle(value = 0.07)
GyreAngle(value = 1.67)
GyreTrans(value = 0.127)
GyreTrans(value = 0.274)
GyreTrans(value = 0.394)
GyreAngle(value = -0.02)
GyreAngle(value = 0.07)
GyreAngle(value = 1.67)
GyreTrans(value = 0.127)
GyreTrans(value = 0.274)
GyreTrans(value = 0.394)
 OK
GYRATION_0
GyreAngle(value = 3.55)
GyreAngle(value = 0.63)
GyreAngle(value = 3.72)
GyreTrans(value = 0.000)
GyreTrans(value = 0.000)
GyreTrans(value = 0.000)
GyreAngle(value = 3.55)
GyreAngle(value = 0.63)
GyreAngle(value = 3.72)
GyreTrans(value = 0.000)
GyreTrans(value = 0.000)
GyreTrans(value = 0.000)
 OK
GYRATION_1
GyreAngle(value = 2.13)
GyreAngle(value = 2.02)
GyreAngle(value = 3.11)
GyreTrans(value = 0.024)
GyreTrans(value = 0.490)
GyreTrans(value = 0.528)
GyreAngle(value = 2.13)
GyreAngle(value = 2.02)
GyreAngle(value = 3.11)
GyreTrans(value = 0.024)
GyreTrans(value = 0.490)
GyreTrans(value = 0.528)
 OK

Back to comparisons

Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

Back to test

OK

Test 64: tst_gyre_beta_blip - script

ERROR

Jump to output, traceback or message

Output:

Temporary folder: C:\Users\phaserbuilder\AppData\Local\Temp\tmpry1txxoo
# Running test using phaser executable #
Selecting phaser executable...
Selected: "c:\users\phaserbuilder\nightlybuilds\phaserpy3vc2015\current\build\bin\phenix.phaser.bat"
Input:
MODE GYRE
JOBS 23
HKLIN "c:\users\phaserbuilder\nightlybuilds\phaserpy3vc2015\current\modules\phaser_regression\data\regression\beta_blip_P3221.mtz"
LABIN F=Fobs SIGF=Sigma
ENSEMBLE beta PDBFILE "c:\users\phaserbuilder\nightlybuilds\phaserpy3vc2015\current\modules\phaser_regression\data\regression\beta.pdb" IDENTITY 1.0

ENSEMBLE blip PDBFILE "c:\users\phaserbuilder\nightlybuilds\phaserpy3vc2015\current\modules\phaser_regression\data\regression\blip.pdb" IDENTITY 1.0

ENSEMBLE betablip_phaser PDBFILE "c:\users\phaserbuilder\nightlybuilds\phaserpy3vc2015\current\modules\phaser_regression\data\regression\beta-blip_phaser.1.pdb" IDENTITY 1.0

SOLU SET
SOLU TRIAL ENSEMBLE betablip_phaser EULER    0.833    1.199    0.815 RF   57.8 RFZ  6.09
SOLU TRIAL ENSEMBLE betablip_phaser EULER   87.630   40.481  265.655 RF   44.3 RFZ  4.30
SOLU TRIAL ENSEMBLE betablip_phaser EULER  104.861   13.171  262.074 RF   42.4 RFZ  4.16
COMPOSITION PROTEIN SEQ "c:\users\phaserbuilder\nightlybuilds\phaserpy3vc2015\current\modules\phaser_regression\data\regression\beta.seq" NUM 1
COMPOSITION PROTEIN SEQ "c:\users\phaserbuilder\nightlybuilds\phaserpy3vc2015\current\modules\phaser_regression\data\regression\blip.seq" NUM 1
RESOLUTION 6.59489
ROOT C:\Users\phaserbuilder\AppData\Local\Temp\tmpry1txxoo\PHASER
Executing input...
Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

committed at: 2023-04-25 18:42:43 +0100

Tag name: svnrev_None_gitrev_7547

Enter keyword input:











##########################################################################################

##########################################################################################

##########################################################################################

### CCP4 PROGRAM SUITE: Phaser                                                   2.8.3 ###

##########################################################################################

User:         (unknown)

Run time:     Sun Apr 30 11:04:52 2023

Version:      2.8.3

Release Date: Sun Apr 30 10:16:39 2023 (git 7547, a8242171a... )



If you use this software please cite:

$TEXT:Reference1: $$ $$

"Phaser Crystallographic Software"

A.J. McCoy, R.W. Grosse-Kunstleve, P.D. Adams, M.D. Winn, L.C. Storoni & R.J. Read

J. Appl. Cryst. (2007). 40, 658-674

PDF



$$









******************************************************************************************

*** Phaser Module: PREPROCESSOR                                                  2.8.3 ***

******************************************************************************************



$TEXT:Script: $$ Baubles Markup $$

MODE GYRE

JOBS 23

HKLIN &

"c:\users\phaserbuilder\nightlybuilds\phaserpy3vc2015\current\modules\phaser_regression\data\regression\beta_blip_P3221.mtz" &

LABIN F=Fobs SIGF=Sigma

ENSEMBLE beta PDBFILE &

"c:\users\phaserbuilder\nightlybuilds\phaserpy3vc2015\current\modules\phaser_regression\data\regression\beta.pdb" &

IDENTITY 1.0

ENSEMBLE blip PDBFILE &

"c:\users\phaserbuilder\nightlybuilds\phaserpy3vc2015\current\modules\phaser_regression\data\regression\blip.pdb" &

IDENTITY 1.0

ENSEMBLE betablip_phaser PDBFILE &

"c:\users\phaserbuilder\nightlybuilds\phaserpy3vc2015\current\modules\phaser_regression\data\regression\beta-blip_phaser.1.pdb" &

IDENTITY 1.0

SOLU SET

SOLU TRIAL ENSEMBLE betablip_phaser EULER    0.833    1.199    0.815 RF   57.8 RFZ  6.09

SOLU TRIAL ENSEMBLE betablip_phaser EULER   87.630   40.481  265.655 RF   44.3 RFZ  4.30

SOLU TRIAL ENSEMBLE betablip_phaser EULER  104.861   13.171  262.074 RF   42.4 RFZ  4.16

COMPOSITION PROTEIN SEQ &

"c:\users\phaserbuilder\nightlybuilds\phaserpy3vc2015\current\modules\phaser_regression\data\regression\beta.seq" NUM1

COMPOSITION PROTEIN SEQ &

"c:\users\phaserbuilder\nightlybuilds\phaserpy3vc2015\current\modules\phaser_regression\data\regression\blip.seq" NUM1

RESOLUTION 6.59489

ROOT C:\Users\phaserbuilder\AppData\Local\Temp\tmpry1txxoo\PHASER



$$

CPU Time: 0 days 0 hrs 0 mins 0.00 secs (      0.00 secs)

Finished: Sun Apr 30 11:04:52 2023



******************************************************************************************

*** Phaser Module: READ DATA FROM MTZ FILE                                       2.8.3 ***

******************************************************************************************



   Read from Mtz File

   ------------------

   Data read from mtz file:

   c:\users\phaserbuilder\nightlybuilds\phaserpy3vc2015\current\modules\phaser_regression\data\regression\beta_blip_P3221.mtz

   Space-Group Name (Hall Symbol): P 32 2 1 ( P 32 2")

   Space-Group Number: 154

   Unit Cell:   75.11   75.11  133.31   90.00   90.00  120.00

   Column Labels Selected: Fobs Sigma

   Resolution on Mtz file:  3.00 14.94

   Resolution Selected:     3.00 14.94

   Number of Reflections in Selected Resolution Range: 8830



CPU Time: 0 days 0 hrs 0 mins 0.01 secs (      0.01 secs)

Finished: Sun Apr 30 11:04:52 2023



******************************************************************************************

*** Phaser Module: MOLECULAR REPLACEMENT GYRE REFINEMENT                         2.8.3 ***

******************************************************************************************





---------------------

ANISOTROPY CORRECTION

---------------------



   Outlier Rejection

   -----------------

   There were 3 reflections of 8830 (0.0340%) rejected as outliers

      - outliers with a Wilson probability less than 1e-06

      - measurements expected to contain fewer than 0.01 bits of information



      H    K    L   reso        Eo^2       sigma probability  wilson low-info

      8   -3  -40   3.14      14.722       0.367   4.322e-07  true   false   

      5   -2  -39   3.33      14.979       0.333   3.301e-07  true   false   

      9   -3   32   3.71      15.571       0.499   1.957e-07  true   false   



   Performing Optimization...

      Done

   --- Convergence before iteration limit (50) at cycle 11 ---

   Start-this-macrocycle End-this-macrocycle Change-this-macrocycle

      -59785.766            -59267.301               518.466



   Principal components of anisotropic part of B affecting observed amplitudes:

     eigenB (A^2)     direction cosines (orthogonal coordinates)

        10.584              0.9709   0.2394  -0.0000

        10.584             -0.2394   0.9709  -0.0000

       -21.167              0.0000   0.0000   1.0000

   Anisotropic deltaB (i.e. range of principal components):  31.751



   Outlier Rejection

   -----------------

   No reflections are outliers



   Performing Optimization...

      Done

   --- Convergence before iteration limit (50) at cycle 1 ---

   Start-this-macrocycle End-this-macrocycle Change-this-macrocycle

      -59307.940            -59307.893                 0.046



   Principal components of anisotropic part of B affecting observed amplitudes:

     eigenB (A^2)     direction cosines (orthogonal coordinates)

        10.717              0.9699   0.2435  -0.0000

        10.717             -0.2435   0.9699  -0.0000

       -21.434              0.0000   0.0000   1.0000

   Anisotropic deltaB (i.e. range of principal components):  32.151



   Outlier Rejection

   -----------------

   No reflections are outliers



   Performing Optimization...

      Done

   --- Convergence before iteration limit (50) at cycle 1 ---

   Start-this-macrocycle End-this-macrocycle Change-this-macrocycle

      -59307.893            -59307.893                 0.000



   Principal components of anisotropic part of B affecting observed amplitudes:

     eigenB (A^2)     direction cosines (orthogonal coordinates)

        10.730              0.9768   0.2140  -0.0000

        10.730             -0.2140   0.9768  -0.0000

       -21.460              0.0000   0.0000   1.0000

   Anisotropic deltaB (i.e. range of principal components):  32.190



   Outlier Rejection

   -----------------

   No reflections are outliers





   Refined Anisotropy Parameters

   -----------------------------

   Principal components of anisotropic part of B affecting observed amplitudes:

     eigenB (A^2)     direction cosines (orthogonal coordinates)

        10.730              0.9768   0.2140  -0.0000

        10.730             -0.2140   0.9768  -0.0000

       -21.460              0.0000   0.0000   1.0000

   Anisotropic deltaB (i.e. range of principal components):  32.190





-----------------

TRANSLATIONAL NCS

-----------------



   tNCS vector not set

   Space Group (without translational symmetry):P 3 2 1

   Patterson Symmetry: P -3 m 1

   Resolution of All Data (Number):        3.00  14.94 (8830)

   Resolution of Patterson (Number):       5.00   9.96 (1789)



   Raw Patterson Peaks Table

   -------------------------

   Sorted by Height

   Height Vector

   100.0%:   FRAC +0.0000 +0.0000 -0.0000   (ORTH    0.0    0.0   -0.0)



   Patterson Top (All) = 6.38%

      There were 204 peaks



   Patterson Top (Non-origin) = 6.38%

      Patterson Origin Vector Distance = 15

      There were 199 non-origin peaks



   Patterson Top (Cutoff) = 0.00%

      Patterson cutoff = 20%

      There were 0 non-origin peaks over cutoff



   Patterson Top (Large Cell) = 0.00%

      Unit Cell dimension was not smaller than origin Patterson vector distance

      There were 0 non-origin and large cell peaks over cutoff



   Patterson Top (Analysis) = 0.00%

      Peaks within minimum Patterson vector distance of one another were deleted

      There were 0 widely separated non-origin peaks over cutoff



   There were no interesting non-origin Patterson peaks



   No tNCS found in Patterson



-----------------------------

EXPERIMENTAL ERROR CORRECTION

-----------------------------



   Calculate Luzzati D factors accounting for observational error...





   Data have been provided as raw amplitudes





---------------------------------

DATA FOR ROTATION GYRE REFINEMENT

---------------------------------



   Outlier Rejection

   -----------------

   No reflections are outliers





   Resolution of All Data (Number):        3.00  14.94 (8830)

   Resolution of Selected Data (Number):   6.60  14.94 (842)





-------------------

WILSON DISTRIBUTION

-------------------



   Parameters set for Wilson log-likelihood calculation

   E = 0 and variance 1 for each reflection

   Without correction for SigF to the variances,

      Wilson log(likelihood) = - number of acentrics (612)

                               - half number of centrics (230/2)

                             = -727

   With correction for SigF,

      Wilson log(likelihood) = -728.718



---------

GYRE LIST

---------



   Initial rotations will be created from rlist



   SET# GYRE#   Euler                          RF     RFZ

   1    1         0.833   1.199   0.815    57.800   6.090

   1    2        87.630  40.481 265.655    44.300   4.300

   1    3       104.861  13.171 262.074    42.400   4.160



----------

ENSEMBLING

----------



   Ensemble: betablip_phaser[ A]

   -----------------------------

   PDB file # 1: beta-blip_phaser.1.pdb

      This file contains 1 model

      The input RmsD of model #1 with respect to the real structure is 0.480



   Ensemble: betablip_phaser[ B]

   -----------------------------

   PDB file # 1: beta-blip_phaser.1.pdb

      This file contains 1 model

      The input RmsD of model #1 with respect to the real structure is 0.480



   Ensemble Generation: betablip_phaser[ A]

   ----------------------------------------

   Ensemble configured for structure factor interpolation

   Ensemble configured to resolution  6.60

   Ensemble configured for chain [ A]



   Electron Density Calculation

   0%      100%

   |=======| DONE



   Ensemble Generation: betablip_phaser[ B]

   ----------------------------------------

   Ensemble configured for structure factor interpolation

   Ensemble configured to resolution  6.60

   Ensemble configured for chain [ B]



   Electron Density Calculation

   0%      100%

   |=======| DONE



   Ensemble Generation

   -------------------

   Resolution of Ensembles: 6.59645

   Scat% Radius Model# Rel-B    RMS   DRMS   VRMS Ensemble                           

    61.0   23.6      1  33.4  0.480  0.000  0.480 betablip_phaser                    

    37.2   19.6      1  32.3  0.480  0.000  0.480 betablip_phaser                    



------------------------

ROTATION GYRE REFINEMENT

------------------------



   Protocol cycle #1 of 1

   Refinement protocol for this macgocycle:

   ROTATION:    REFINE

   TRANSLATION: REFINE

   VRMS:        REFINE

   SIGR:        25

   SIGT:        25



   There are 3 gyre to refine

   Spreading calculation onto 23 threads.

   Refining solutions

   0% 100%

   |==| DONE





   GYRE REFINEMENT SET #1 OF 3

   ---------------------------

   Performing Optimization...

      Done

   --- Convergence before iteration limit (50) at cycle 11 ---

   Start-this-macrocycle End-this-macrocycle Change-this-macrocycle

          18.948                33.262                14.315





   GYRE REFINEMENT SET #2 OF 3

   ---------------------------

   Performing Optimization...

      Done

   --- Convergence before iteration limit (50) at cycle 6 ---

   Start-this-macrocycle End-this-macrocycle Change-this-macrocycle

           5.856                18.662                12.806





   GYRE REFINEMENT SET #3 OF 3

   ---------------------------

   Performing Optimization...

      Done

   --- Convergence before iteration limit (50) at cycle 9 ---

   Start-this-macrocycle End-this-macrocycle Change-this-macrocycle

           1.523                12.003                10.480







   Gyre Refinement Table

   ---------------------

   #out  #in (Start LLG) (Refined LLG) D-Angle  D-Dist   Vrms  Ensemble

   Top1 1           18.9          33.3

                                         3.717   0.000   0.330 betablip_phaser[ A]

                                         3.114   0.528   0.911 betablip_phaser[ B]

   ----

   2    2            5.9          18.7

                                         1.858   0.000   0.875 betablip_phaser[ A]

                                         2.749   1.407   1.303 betablip_phaser[ B]

   ----

   3    3            1.5          12.0

                                         4.788   0.000   1.541 betablip_phaser[ A]

                                         1.670   0.394   1.332 betablip_phaser[ B]

   ----



$TABLE : Gyre Table:

$GRAPHS 

:Gyre Number vs LLG:AUTO:1,2,3: 

$$

Number final-LLG initial-LLG

$$ loggraph $$

1      33.29      18.95

2      18.71       5.86

3      12.03       1.52

$$



---------------

PURGE SELECTION

---------------



   Number used for purge  = 5

   Number of solutions stored before purge = 3

   Number of solutions stored (deleted) after purge = 3 (0)



------------

OUTPUT FILES

------------



   C:\Users\phaserbuilder\AppData\Local\Temp\tmpry1txxoo\PHASER.1.pdb

   C:\Users\phaserbuilder\AppData\Local\Temp\tmpry1txxoo\PHASER.2.pdb

   C:\Users\phaserbuilder\AppData\Local\Temp\tmpry1txxoo\PHASER.3.pdb

   C:\Users\phaserbuilder\AppData\Local\Temp\tmpry1txxoo\PHASER.sol

   C:\Users\phaserbuilder\AppData\Local\Temp\tmpry1txxoo\PHASER.gyre.rlist



CPU Time: 0 days 0 hrs 0 mins 3.45 secs (      3.45 secs)

Finished: Sun Apr 30 11:04:56 2023





--------------------

EXIT STATUS: SUCCESS

--------------------





CPU Time: 0 days 0 hrs 0 mins 3.45 secs (      3.45 secs)

Finished: Sun Apr 30 11:04:56 2023










...complete
Parsing output...complete
Temporary folder contents:
C:\Users\phaserbuilder\AppData\Local\Temp\tmpry1txxoo:
	PHASER.1.pdb
	PHASER.2.pdb
	PHASER.3.pdb
	PHASER.gyre.rlist
	PHASER.log
	PHASER.sol
Cleaning up temporary folder...done

Back to test

Full traceback:

Traceback (most recent call last):
  File "C:\Users\phaserbuilder\NightlyBuilds\PhaserPy3VC2015\Current\modules\phaser_regression\test_runner.py", line 1043, in run_multiple_tests
    ( comp, runtime ) = run_test_and_compare(
  File "C:\Users\phaserbuilder\NightlyBuilds\PhaserPy3VC2015\Current\modules\phaser_regression\test_runner.py", line 176, in run_test_and_compare
    ( result, runtime ) = execute_test(
  File "C:\Users\phaserbuilder\NightlyBuilds\PhaserPy3VC2015\Current\modules\phaser_regression\test_runner.py", line 111, in execute_test
    ( report, runtime ) = engine(
  File "C:\Users\phaserbuilder\NightlyBuilds\PhaserPy3VC2015\Current\modules\phaser_regression\test_run_engine.py", line 188, in script
    report = input.evaluate( input = input, result = result, prefix = prefix )
  File "C:\Users\phaserbuilder\NightlyBuilds\PhaserPy3VC2015\Current\modules\phaser_regression\test_phaser_keyword.py", line 1453, in evaluate
    return test_reporter.create(
  File "C:\Users\phaserbuilder\NightlyBuilds\PhaserPy3VC2015\Current\modules\phaser_regression\test_reporter.py", line 13, in create
    section = r( input = input, result = result, prefix = prefix )
  File "C:\Users\phaserbuilder\NightlyBuilds\PhaserPy3VC2015\Current\modules\phaser_regression\test_reporter.py", line 232, in gyre_rottra
    if len( s.findall( result.getDotRlist().unparse() ) ) > 0:
AttributeError: 'ResultGYRE' object has no attribute 'getDotRlist'

Back to test

ERROR: 'ResultGYRE' object has no attribute 'getDotRlist'

Test 65: tst_ep_atoms_partial_iod - python

ERROR

Jump to output, traceback or message

Output:

Temporary folder: C:\Users\phaserbuilder\AppData\Local\Temp\tmprk_6vv9u
# Running test with phaser python interface using crash-safe mode #
Temporary folder contents:
C:\Users\phaserbuilder\AppData\Local\Temp\tmprk_6vv9u:
	tmpapoe7owr.in.pickle
	tmpysbbgtav.out.pickle
Cleaning up temporary folder...done

Back to test

Full traceback:

Traceback (most recent call last):
  File "C:\Users\phaserbuilder\NightlyBuilds\PhaserPy3VC2015\Current\modules\phaser_regression\test_runner.py", line 1043, in run_multiple_tests
    ( comp, runtime ) = run_test_and_compare(
  File "C:\Users\phaserbuilder\NightlyBuilds\PhaserPy3VC2015\Current\modules\phaser_regression\test_runner.py", line 176, in run_test_and_compare
    ( result, runtime ) = execute_test(
  File "C:\Users\phaserbuilder\NightlyBuilds\PhaserPy3VC2015\Current\modules\phaser_regression\test_runner.py", line 111, in execute_test
    ( report, runtime ) = engine(
  File "C:\Users\phaserbuilder\NightlyBuilds\PhaserPy3VC2015\Current\modules\phaser_regression\test_run_engine.py", line 68, in python_safe
    raise RuntimeError( "Error exit from process")
RuntimeError: Error exit from process

Back to test

ERROR: Error exit from process

Test 66: tst_ep_atoms_partial_iod - script

Jump to output, comparison, summary or Overview of tests

Output:

Back to test

Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

sad_specific_statistics

Name Previous version This version Status
F_ELEM
Text(value = I)
Text(value = I)
 OK
F_PRIME
ScatteringFactor(value = -0.58)
ScatteringFactor(value = -0.58)
 OK
F_DOUBLEPRIME
ScatteringFactor(value = 6.84)
ScatteringFactor(value = 6.84)
 OK

Back to comparisons

ep_dataset_statistics

Name Previous version This version Status
MILLER_SIZE Integer(value = 10038) Integer(value = 10038) OK

Back to comparisons

ep_phasing_statistics

Name Previous version This version Status
ATOMS_COUNT Integer(value = 17) Integer(value = 17) OK
LLG SAD_LLG(value = -1410.9) SAD_LLG(value = -1410.9) OK
ATOMS AtomSet(
  Atom I(
    coords = ( 0.15715, 0.15715, 0.50000 ),
    occ = 0.647,
    uiso = 0.2800
    )
,
  Atom I(
    coords = ( 0.00647, 0.30358, 0.65021 ),
    occ = 0.694,
    uiso = 0.2974
    )
,
  Atom I(
    coords = ( 0.09206, 0.13121, 0.39664 ),
    occ = 0.474,
    uiso = 0.2584
    )
,
  Atom I(
    coords = ( 0.10197, 0.60899, 0.77993 ),
    occ = 0.277,
    uiso = 0.2291
    )
,
  Atom I(
    coords = ( 0.04009, 0.92137, 0.41927 ),
    occ = 0.357,
    uiso = 0.3619
    )
,
  Atom I(
    coords = ( 0.12639, 0.64865, 0.18287 ),
    occ = 0.277,
    uiso = 0.2892
    )
,
  Atom I(
    coords = ( 0.13353, 0.45935, 0.36526 ),
    occ = 0.375,
    uiso = 0.3293
    )
,
  Atom I(
    coords = ( 0.04184, 0.26094, -0.17371 ),
    occ = 0.416,
    uiso = 0.3752
    )
,
  Atom I(
    coords = ( -0.14292, 0.20036, 0.65602 ),
    occ = 0.183,
    uiso = 0.3191
    )
,
  Atom I(
    coords = ( 0.03658, 0.38795, 0.72501 ),
    occ = 0.122,
    uiso = 0.2985
    )
,
  Atom I(
    coords = ( -0.04237, 0.30684, -0.01720 ),
    occ = 0.159,
    uiso = 0.3203
    )
,
  Atom I(
    coords = ( -0.12023, 0.24446, 0.41384 ),
    occ = 0.140,
    uiso = 0.2288
    )
,
  Atom I(
    coords = ( -0.14746, 0.13839, -0.13291 ),
    occ = 0.149,
    uiso = 0.2770
    )
,
  Atom I(
    coords = ( 0.13118, 0.16944, 0.15368 ),
    occ = 0.101,
    uiso = 0.2312
    )
,
  Atom I(
    coords = ( 0.06891, 0.17170, -0.01957 ),
    occ = 0.110,
    uiso = 0.2612
    )
,
  Atom I(
    coords = ( 0.07259, 0.11641, 0.06771 ),
    occ = 0.096,
    uiso = 0.2514
    )
,
  Atom I(
    coords = ( 0.03441, 0.47655, 0.53416 ),
    occ = 0.127,
    uiso = 0.3205
    )

)		 AtomSet(
  Atom I(
    coords = ( 0.15710, 0.15710, 0.50000 ),
    occ = 0.650,
    uiso = 0.2800
    )
,
  Atom I(
    coords = ( 0.00650, 0.30360, 0.65020 ),
    occ = 0.690,
    uiso = 0.2974
    )
,
  Atom I(
    coords = ( 0.09210, 0.13120, 0.39660 ),
    occ = 0.470,
    uiso = 0.2584
    )
,
  Atom I(
    coords = ( 0.10200, 0.60900, 0.77990 ),
    occ = 0.280,
    uiso = 0.2291
    )
,
  Atom I(
    coords = ( 0.04010, 0.92140, 0.41930 ),
    occ = 0.360,
    uiso = 0.3620
    )
,
  Atom I(
    coords = ( 0.12640, 0.64870, 0.18290 ),
    occ = 0.280,
    uiso = 0.2891
    )
,
  Atom I(
    coords = ( 0.13350, 0.45930, 0.36530 ),
    occ = 0.370,
    uiso = 0.3293
    )
,
  Atom I(
    coords = ( 0.04180, 0.26090, -0.17370 ),
    occ = 0.420,
    uiso = 0.3751
    )
,
  Atom I(
    coords = ( -0.14290, 0.20040, 0.65600 ),
    occ = 0.180,
    uiso = 0.3190
    )
,
  Atom I(
    coords = ( 0.03660, 0.38800, 0.72500 ),
    occ = 0.120,
    uiso = 0.2985
    )
,
  Atom I(
    coords = ( -0.04240, 0.30680, -0.01720 ),
    occ = 0.160,
    uiso = 0.3203
    )
,
  Atom I(
    coords = ( -0.12020, 0.24450, 0.41380 ),
    occ = 0.140,
    uiso = 0.2289
    )
,
  Atom I(
    coords = ( -0.14750, 0.13840, -0.13290 ),
    occ = 0.150,
    uiso = 0.2770
    )
,
  Atom I(
    coords = ( 0.13120, 0.16940, 0.15370 ),
    occ = 0.100,
    uiso = 0.2311
    )
,
  Atom I(
    coords = ( 0.06890, 0.17170, -0.01960 ),
    occ = 0.110,
    uiso = 0.2612
    )
,
  Atom I(
    coords = ( 0.07260, 0.11640, 0.06770 ),
    occ = 0.100,
    uiso = 0.2514
    )
,
  Atom I(
    coords = ( 0.03440, 0.47660, 0.53420 ),
    occ = 0.130,
    uiso = 0.3206
    )

)		 OK

Back to comparisons

Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

Back to test

OK

Test 67: tstb_ep_sav_ca_s_cl - python

ERROR

Jump to output, traceback or message

Output:

Temporary folder: C:\Users\phaserbuilder\AppData\Local\Temp\tmp3q4_vfcq
# Running test with phaser python interface using crash-safe mode #
Temporary folder contents:
C:\Users\phaserbuilder\AppData\Local\Temp\tmp3q4_vfcq:
	tmp6w7tim9l.in.pickle
	tmpuvt3j9ca.out.pickle
Cleaning up temporary folder...done

Back to test

Full traceback:

Traceback (most recent call last):
  File "C:\Users\phaserbuilder\NightlyBuilds\PhaserPy3VC2015\Current\modules\phaser_regression\test_runner.py", line 1043, in run_multiple_tests
    ( comp, runtime ) = run_test_and_compare(
  File "C:\Users\phaserbuilder\NightlyBuilds\PhaserPy3VC2015\Current\modules\phaser_regression\test_runner.py", line 176, in run_test_and_compare
    ( result, runtime ) = execute_test(
  File "C:\Users\phaserbuilder\NightlyBuilds\PhaserPy3VC2015\Current\modules\phaser_regression\test_runner.py", line 111, in execute_test
    ( report, runtime ) = engine(
  File "C:\Users\phaserbuilder\NightlyBuilds\PhaserPy3VC2015\Current\modules\phaser_regression\test_run_engine.py", line 68, in python_safe
    raise RuntimeError( "Error exit from process")
RuntimeError: Error exit from process

Back to test

ERROR: Error exit from process

Test 68: tstb_ep_sav_ca_s_cl - script

Jump to output, comparison, summary or Overview of tests

Output:

Back to test

Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

sad_specific_statistics

Name Previous version This version Status
F_ELEM
Text(value = S)
Text(value = CA)
Text(value = CL)
Text(value = CL)
Text(value = S)
Text(value = CA)
 element 0: S different from CL
F_PRIME
ScatteringFactor(value = 0.32)
ScatteringFactor(value = 0.34)
ScatteringFactor(value = 0.35)
ScatteringFactor(value = 0.35)
ScatteringFactor(value = 0.32)
ScatteringFactor(value = 0.34)
 OK
F_DOUBLEPRIME
ScatteringFactor(value = 0.56)
ScatteringFactor(value = 1.29)
ScatteringFactor(value = 0.70)
ScatteringFactor(value = 0.70)
ScatteringFactor(value = 0.56)
ScatteringFactor(value = 1.29)
 element 0: 0.5575239658355713 outside tolerance (0.05) of 0.7

Back to comparisons

ep_dataset_statistics

Name Previous version This version Status
MILLER_SIZE Integer(value = 10052) Integer(value = 10052) OK

Back to comparisons

ep_phasing_statistics

Name Previous version This version Status
ATOMS_COUNT Integer(value = 15) Integer(value = 15) OK
LLG SAD_LLG(value = -943.0) SAD_LLG(value = -943.0) OK
ATOMS AtomSet(
  Atom CA(
    coords = ( 0.73956, 0.09380, 0.17228 ),
    occ = 1.117,
    uiso = 0.0502
    )
,
  Atom CA(
    coords = ( 0.35517, 0.14018, 0.67648 ),
    occ = 0.988,
    uiso = 0.0623
    )
,
  Atom CA(
    coords = ( 0.23964, 0.16242, 0.22258 ),
    occ = 0.530,
    uiso = 0.0768
    )
,
  Atom CA(
    coords = ( 0.18595, -0.00580, 0.55640 ),
    occ = 0.706,
    uiso = 0.1341
    )
,
  Atom S(
    coords = ( 0.09864, 0.24933, 0.75192 ),
    occ = 0.818,
    uiso = 0.0472
    )
,
  Atom S(
    coords = ( 0.08983, 0.37904, 0.46094 ),
    occ = 0.971,
    uiso = 0.0240
    )
,
  Atom CL(
    coords = ( 0.00647, 0.61603, 0.01791 ),
    occ = 0.871,
    uiso = 0.0341
    )
,
  Atom S(
    coords = ( 0.00399, 0.30810, 0.11535 ),
    occ = 0.804,
    uiso = 0.0397
    )
,
  Atom S(
    coords = ( 0.14118, 0.51500, 0.04946 ),
    occ = 0.540,
    uiso = 0.0534
    )
,
  Atom S(
    coords = ( 0.24696, 0.11431, 0.49387 ),
    occ = 0.865,
    uiso = 0.0254
    )
,
  Atom S(
    coords = ( 0.01992, 0.25277, 0.43924 ),
    occ = 0.624,
    uiso = 0.0027
    )
,
  Atom S(
    coords = ( 0.04072, 0.50399, 0.18336 ),
    occ = 0.506,
    uiso = 0.0638
    )
,
  Atom S(
    coords = ( 0.18350, 0.59883, 0.52057 ),
    occ = 0.405,
    uiso = 0.0175
    )
,
  Atom S(
    coords = ( 0.21418, 0.20427, 0.10407 ),
    occ = 0.520,
    uiso = 0.0186
    )
,
  Atom S(
    coords = ( 0.07284, 0.49458, 0.03524 ),
    occ = 0.393,
    uiso = 0.0264
    )

)		 AtomSet(
  Atom CA(
    coords = ( 0.73960, 0.09380, 0.17230 ),
    occ = 1.120,
    uiso = 0.0503
    )
,
  Atom CA(
    coords = ( 0.35520, 0.14020, 0.67650 ),
    occ = 0.990,
    uiso = 0.0623
    )
,
  Atom CA(
    coords = ( 0.23960, 0.16240, 0.22260 ),
    occ = 0.530,
    uiso = 0.0768
    )
,
  Atom CA(
    coords = ( 0.18590, -0.00580, 0.55640 ),
    occ = 0.710,
    uiso = 0.1341
    )
,
  Atom S(
    coords = ( 0.09860, 0.24930, 0.75190 ),
    occ = 0.820,
    uiso = 0.0471
    )
,
  Atom S(
    coords = ( 0.08980, 0.37900, 0.46090 ),
    occ = 0.970,
    uiso = 0.0239
    )
,
  Atom CL(
    coords = ( 0.00650, 0.61600, 0.01790 ),
    occ = 0.870,
    uiso = 0.0342
    )
,
  Atom S(
    coords = ( 0.00400, 0.30810, 0.11540 ),
    occ = 0.800,
    uiso = 0.0396
    )
,
  Atom S(
    coords = ( 0.14120, 0.51500, 0.04950 ),
    occ = 0.540,
    uiso = 0.0533
    )
,
  Atom S(
    coords = ( 0.24700, 0.11430, 0.49390 ),
    occ = 0.860,
    uiso = 0.0253
    )
,
  Atom S(
    coords = ( 0.01990, 0.25280, 0.43920 ),
    occ = 0.620,
    uiso = 0.0028
    )
,
  Atom S(
    coords = ( 0.04070, 0.50400, 0.18340 ),
    occ = 0.510,
    uiso = 0.0638
    )
,
  Atom S(
    coords = ( 0.18350, 0.59880, 0.52060 ),
    occ = 0.410,
    uiso = 0.0175
    )
,
  Atom S(
    coords = ( 0.21420, 0.20430, 0.10410 ),
    occ = 0.520,
    uiso = 0.0186
    )
,
  Atom S(
    coords = ( 0.07280, 0.49460, 0.03520 ),
    occ = 0.390,
    uiso = 0.0263
    )

)		 OK

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Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 2, unknowns: 0, disabled: 0 sections, 0 tests

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ERROR: incorrect results

Test 69: tst_pak_toxd - python

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 73.582)
CellAxis(value = 38.733)
CellAxis(value = 23.189)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAxis(value = 73.582)
CellAxis(value = 38.733)
CellAxis(value = 23.189)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
 OK

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solutions

Name Previous version This version Status
SOLUTION_ANNOTATIONS
Text(value = RFZ=3.7 TFZ=8.1 PAK=0)
Text(value = RFZ=3.7 TFZ=8.1 PAK=0)
 OK
SOLUTION_COUNT Integer(value = 1) Integer(value = 1) OK
SOLUTIONS
Solution(
  Molecule(
    ensemble = toxd,
    rotation = ( 326.42, 18.93, 201.21 ),
    translation = ( 0.62178, -0.17486, -0.50679 )
    )

)
Solution(
  Molecule(
    ensemble = toxd,
    rotation = ( 326.42, 18.93, 201.21 ),
    translation = ( 0.62178, -0.17486, -0.50679 )
    )

)
 OK
BFACTOR
Bfactor(value = 0.000)
Bfactor(value = 0.000)
 OK

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auto_pak_rnp_function

Name Previous version This version Status
SOLUTION_SCORES
LLGScore(value = 0.00)
LLGScore(value = 0.00)
 OK

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Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 6, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

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OK

Test 70: tst_pak_toxd - script

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 73.582)
CellAxis(value = 38.733)
CellAxis(value = 23.189)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAxis(value = 73.580)
CellAxis(value = 38.730)
CellAxis(value = 23.190)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
 OK

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solutions

Name Previous version This version Status
SOLUTION_ANNOTATIONS
Text(value = RFZ=3.7 TFZ=8.1 PAK=0)
Text(value = RFZ=3.7 TFZ=8.1 PAK=0)
 OK
SOLUTION_COUNT Integer(value = 1) Integer(value = 1) OK
SOLUTIONS
Solution(
  Molecule(
    ensemble = toxd,
    rotation = ( 326.42, 18.93, 201.21 ),
    translation = ( 0.62178, -0.17486, -0.50679 )
    )

)
Solution(
  Molecule(
    ensemble = toxd,
    rotation = ( 326.42, 18.93, 201.21 ),
    translation = ( 0.62178, -0.17486, -0.50679 )
    )

)
 OK
BFACTOR
Bfactor(value = 0.000)
Bfactor(value = 0.000)
 OK

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auto_pak_rnp_function

Name Previous version This version Status
SOLUTION_SCORES
LLGScore(value = 0.00)
LLGScore(value = 0.00)
 OK

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Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 6, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

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OK

Test 71: tstb_ep_rusti_s - python

ERROR

Jump to output, traceback or message

Output:

Temporary folder: C:\Users\phaserbuilder\AppData\Local\Temp\tmpukr_l547
# Running test with phaser python interface using crash-safe mode #
Temporary folder contents:
C:\Users\phaserbuilder\AppData\Local\Temp\tmpukr_l547:
	tmpg76i70xo.in.pickle
	tmptsyk19wa.out.pickle
Cleaning up temporary folder...done

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Full traceback:

Traceback (most recent call last):
  File "C:\Users\phaserbuilder\NightlyBuilds\PhaserPy3VC2015\Current\modules\phaser_regression\test_runner.py", line 1043, in run_multiple_tests
    ( comp, runtime ) = run_test_and_compare(
  File "C:\Users\phaserbuilder\NightlyBuilds\PhaserPy3VC2015\Current\modules\phaser_regression\test_runner.py", line 176, in run_test_and_compare
    ( result, runtime ) = execute_test(
  File "C:\Users\phaserbuilder\NightlyBuilds\PhaserPy3VC2015\Current\modules\phaser_regression\test_runner.py", line 111, in execute_test
    ( report, runtime ) = engine(
  File "C:\Users\phaserbuilder\NightlyBuilds\PhaserPy3VC2015\Current\modules\phaser_regression\test_run_engine.py", line 68, in python_safe
    raise RuntimeError( "Error exit from process")
RuntimeError: Error exit from process

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ERROR: Error exit from process

Test 72: tstb_ep_rusti_s - script

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

sad_specific_statistics

Name Previous version This version Status
F_ELEM
Text(value = CU)
Text(value = S)
Text(value = CU)
Text(value = S)
 OK
F_PRIME
ScatteringFactor(value = -9.09)
ScatteringFactor(value = 0.29)
ScatteringFactor(value = -9.09)
ScatteringFactor(value = 0.29)
 OK
F_DOUBLEPRIME
ScatteringFactor(value = 3.93)
ScatteringFactor(value = 0.45)
ScatteringFactor(value = 3.93)
ScatteringFactor(value = 0.45)
 OK

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ep_dataset_statistics

Name Previous version This version Status
MILLER_SIZE Integer(value = 7898) Integer(value = 7898) OK

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ep_phasing_statistics

Name Previous version This version Status
ATOMS_COUNT Integer(value = 3) Integer(value = 3) OK
LLG SAD_LLG(value = -693.3) SAD_LLG(value = -693.3) OK
ATOMS AtomSet(
  Atom CU(
    coords = ( 0.15014, 0.24956, 0.42650 ),
    occ = 1.033,
    uiso = -1.0000
    )
,
  Atom S(
    coords = ( 0.16041, 0.21825, 0.37626 ),
    occ = 1.340,
    uiso = 0.1250
    )
,
  Atom S(
    coords = ( 0.08098, 0.26583, 0.42188 ),
    occ = 1.039,
    uiso = 0.1355
    )

)		 AtomSet(
  Atom CU(
    coords = ( 0.15010, 0.24960, 0.42650 ),
    occ = 1.030,
    uiso = -1.0000
    )
,
  Atom S(
    coords = ( 0.16040, 0.21830, 0.37630 ),
    occ = 1.340,
    uiso = 0.1250
    )
,
  Atom S(
    coords = ( 0.08100, 0.26580, 0.42190 ),
    occ = 1.040,
    uiso = 0.1355
    )

)		 OK

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Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

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OK

Test 73: tst_brf_toxd - python

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

rotation_function

Name Previous version This version Status
SOLUTION_COUNT Integer(value = 7) Integer(value = 7) OK
SOLUTIONS 
RotationPeak(
  ensemble = toxd,
  rotation = ( 128.61, 34.92, 230.70 )
  )
RotationPeak(
  ensemble = toxd,
  rotation = ( 144.04, 21.96, 201.93 )
  )
RotationPeak(
  ensemble = toxd,
  rotation = ( 119.57, 15.48, 229.10 )
  )
RotationPeak(
  ensemble = toxd,
  rotation = ( 77.86, 41.40, 129.13 )
  )
RotationPeak(
  ensemble = toxd,
  rotation = ( 109.99, 47.88, 220.61 )
  )
RotationPeak(
  ensemble = toxd,
  rotation = ( 138.14, 41.40, 223.09 )
  )
RotationPeak(
  ensemble = toxd,
  rotation = ( 137.04, 21.96, 194.93 )
  )
 
RotationPeak(
  ensemble = toxd,
  rotation = ( 128.61, 34.92, 230.70 )
  )
RotationPeak(
  ensemble = toxd,
  rotation = ( 144.04, 21.96, 201.93 )
  )
RotationPeak(
  ensemble = toxd,
  rotation = ( 119.57, 15.48, 229.10 )
  )
RotationPeak(
  ensemble = toxd,
  rotation = ( 77.86, 41.40, 129.13 )
  )
RotationPeak(
  ensemble = toxd,
  rotation = ( 109.99, 47.88, 220.61 )
  )
RotationPeak(
  ensemble = toxd,
  rotation = ( 138.14, 41.40, 223.09 )
  )
RotationPeak(
  ensemble = toxd,
  rotation = ( 137.04, 21.96, 194.93 )
  )
 OK
SOLUTION_Z_SCORES
ZScore(value = 4.3298)
ZScore(value = 4.1446)
ZScore(value = 3.8330)
ZScore(value = 3.7122)
ZScore(value = 3.3621)
ZScore(value = 3.3209)
ZScore(value = 3.2558)
ZScore(value = 4.3298)
ZScore(value = 4.1446)
ZScore(value = 3.8330)
ZScore(value = 3.7122)
ZScore(value = 3.3621)
ZScore(value = 3.3209)
ZScore(value = 3.2558)
 OK
SOLUTION_SCORES
RFScore(value = 11.466)
RFScore(value = 9.680)
RFScore(value = 6.676)
RFScore(value = 5.512)
RFScore(value = 2.138)
RFScore(value = 1.740)
RFScore(value = 1.113)
RFScore(value = 11.466)
RFScore(value = 9.680)
RFScore(value = 6.676)
RFScore(value = 5.512)
RFScore(value = 2.138)
RFScore(value = 1.740)
RFScore(value = 1.113)
 OK
SOLUTION_ANNOTATION Text(value = ) Text(value = ) OK

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symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 73.582)
CellAxis(value = 38.733)
CellAxis(value = 23.189)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAxis(value = 73.582)
CellAxis(value = 38.733)
CellAxis(value = 23.189)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
 OK

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Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 6, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

Back to test

OK

Test 74: tst_brf_toxd - script

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

rotation_function

Name Previous version This version Status
SOLUTION_COUNT Integer(value = 7) Integer(value = 7) OK
SOLUTIONS 
RotationPeak(
  ensemble = toxd,
  rotation = ( 128.61, 34.92, 230.70 )
  )
RotationPeak(
  ensemble = toxd,
  rotation = ( 144.04, 21.96, 201.93 )
  )
RotationPeak(
  ensemble = toxd,
  rotation = ( 119.57, 15.48, 229.10 )
  )
RotationPeak(
  ensemble = toxd,
  rotation = ( 77.86, 41.40, 129.13 )
  )
RotationPeak(
  ensemble = toxd,
  rotation = ( 109.99, 47.88, 220.61 )
  )
RotationPeak(
  ensemble = toxd,
  rotation = ( 138.14, 41.40, 223.09 )
  )
RotationPeak(
  ensemble = toxd,
  rotation = ( 137.04, 21.96, 194.93 )
  )
 
RotationPeak(
  ensemble = toxd,
  rotation = ( 128.61, 34.92, 230.70 )
  )
RotationPeak(
  ensemble = toxd,
  rotation = ( 144.04, 21.96, 201.93 )
  )
RotationPeak(
  ensemble = toxd,
  rotation = ( 119.57, 15.48, 229.10 )
  )
RotationPeak(
  ensemble = toxd,
  rotation = ( 77.86, 41.40, 129.13 )
  )
RotationPeak(
  ensemble = toxd,
  rotation = ( 109.99, 47.88, 220.61 )
  )
RotationPeak(
  ensemble = toxd,
  rotation = ( 138.14, 41.40, 223.09 )
  )
RotationPeak(
  ensemble = toxd,
  rotation = ( 137.04, 21.96, 194.93 )
  )
 OK
SOLUTION_Z_SCORES
ZScore(value = 4.3298)
ZScore(value = 4.1446)
ZScore(value = 3.8330)
ZScore(value = 3.7122)
ZScore(value = 3.3621)
ZScore(value = 3.3209)
ZScore(value = 3.2558)
ZScore(value = 4.3300)
ZScore(value = 4.1400)
ZScore(value = 3.8300)
ZScore(value = 3.7100)
ZScore(value = 3.3600)
ZScore(value = 3.3200)
ZScore(value = 3.2600)
 OK
SOLUTION_SCORES
RFScore(value = 11.466)
RFScore(value = 9.680)
RFScore(value = 6.676)
RFScore(value = 5.512)
RFScore(value = 2.138)
RFScore(value = 1.740)
RFScore(value = 1.113)
RFScore(value = 11.470)
RFScore(value = 9.680)
RFScore(value = 6.680)
RFScore(value = 5.510)
RFScore(value = 2.140)
RFScore(value = 1.740)
RFScore(value = 1.110)
 OK
SOLUTION_ANNOTATION Text(value = ) Text(value = ) OK

Back to comparisons

symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 73.582)
CellAxis(value = 38.733)
CellAxis(value = 23.189)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAxis(value = 73.580)
CellAxis(value = 38.730)
CellAxis(value = 23.190)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
 OK

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Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 6, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

Back to test

OK

Test 75: tst_ftf_toxd - python

Jump to output, comparison, summary or Overview of tests

Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 73.582)
CellAxis(value = 38.733)
CellAxis(value = 23.189)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAxis(value = 73.582)
CellAxis(value = 38.733)
CellAxis(value = 23.189)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
 OK

Back to comparisons

solutions

Name Previous version This version Status
SOLUTION_ANNOTATIONS
Text(value = RFZ=3.7 TFZ=6.7)
Text(value = RFZ=3.7 TFZ=6.7)
 OK
SOLUTION_COUNT Integer(value = 1) Integer(value = 1) OK
SOLUTIONS
Solution(
  Molecule(
    ensemble = toxd,
    rotation = ( 146.42, 18.93, 201.21 ),
    translation = ( 0.87826, 0.17452, 0.99506 )
    )

)
Solution(
  Molecule(
    ensemble = toxd,
    rotation = ( 146.42, 18.93, 201.21 ),
    translation = ( 0.87826, 0.17452, 0.99506 )
    )

)
 OK
BFACTOR
Bfactor(value = 0.000)
Bfactor(value = 0.000)
 OK

Back to comparisons

translation_function

Name Previous version This version Status
SOLUTION_SCORES
TFScore(value = 27.753)
TFScore(value = 27.753)
 OK
SOLUTION_Z_SCORES
ZScore(value = 6.7217)
ZScore(value = 6.7217)
 OK

Back to comparisons

Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

Back to test

OK

Test 76: tst_ftf_toxd - script

Jump to output, comparison, summary or Overview of tests

Output:

Back to test

Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 73.582)
CellAxis(value = 38.733)
CellAxis(value = 23.189)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAxis(value = 73.580)
CellAxis(value = 38.730)
CellAxis(value = 23.190)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
 OK

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solutions

Name Previous version This version Status
SOLUTION_ANNOTATIONS
Text(value = RFZ=3.7 TFZ=6.7)
Text(value = RFZ=3.7 TFZ=6.7)
 OK
SOLUTION_COUNT Integer(value = 1) Integer(value = 1) OK
SOLUTIONS
Solution(
  Molecule(
    ensemble = toxd,
    rotation = ( 146.42, 18.93, 201.21 ),
    translation = ( 0.87826, 0.17452, 0.99506 )
    )

)
Solution(
  Molecule(
    ensemble = toxd,
    rotation = ( 146.42, 18.93, 201.21 ),
    translation = ( 0.87826, 0.17452, 0.99506 )
    )

)
 OK
BFACTOR
Bfactor(value = 0.000)
Bfactor(value = 0.000)
 OK

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translation_function

Name Previous version This version Status
SOLUTION_SCORES
TFScore(value = 27.753)
TFScore(value = 27.750)
 OK
SOLUTION_Z_SCORES
ZScore(value = 6.7217)
ZScore(value = 6.7200)
 OK

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Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

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OK

Test 77: tst_anisotropy_toxd - python

Jump to output, comparison, summary or Overview of tests

Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

mr_dataset_statistics

Name Previous version This version Status
SIGF_SIZE Integer(value = 3161) Integer(value = 3161) OK
MILLER_SIZE Integer(value = 3161) Integer(value = 3161) OK
F_SIZE Integer(value = 3161) Integer(value = 3161) OK

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anisotropy_correction

Name Previous version This version Status
WILSON_B WilsonB(value = 15.915895) WilsonB(value = 15.915895) OK
PRINCIPAL_COMPONENTS
AnisotropyPrincipalComponent(value = 1.33478)
AnisotropyPrincipalComponent(value = 0.19050)
AnisotropyPrincipalComponent(value = -1.52528)
AnisotropyPrincipalComponent(value = 1.33478)
AnisotropyPrincipalComponent(value = 0.19050)
AnisotropyPrincipalComponent(value = -1.52528)
 OK
WILSON_K WilsonK(value = 0.04969) WilsonK(value = 0.04969) OK

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symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 73.582)
CellAxis(value = 38.733)
CellAxis(value = 23.189)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAxis(value = 73.582)
CellAxis(value = 38.733)
CellAxis(value = 23.189)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
 OK

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Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

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OK

Test 78: tst_anisotropy_toxd - script

Jump to output, comparison, summary or Overview of tests

Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

mr_dataset_statistics

Name Previous version This version Status
SIGF_SIZE Integer(value = 3161) Integer(value = 3161) OK
MILLER_SIZE Integer(value = 3161) Integer(value = 3161) OK
F_SIZE Integer(value = 3161) Integer(value = 3161) OK

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anisotropy_correction

Name Previous version This version Status
WILSON_B WilsonB(value = 15.915895) WilsonB(value = 15.915900) OK
PRINCIPAL_COMPONENTS
AnisotropyPrincipalComponent(value = 1.33478)
AnisotropyPrincipalComponent(value = 0.19050)
AnisotropyPrincipalComponent(value = -1.52528)
AnisotropyPrincipalComponent(value = 1.33500)
AnisotropyPrincipalComponent(value = 0.19000)
AnisotropyPrincipalComponent(value = -1.52500)
 OK
WILSON_K WilsonK(value = 0.04969) WilsonK(value = 0.04969) OK

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symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 73.582)
CellAxis(value = 38.733)
CellAxis(value = 23.189)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAxis(value = 73.580)
CellAxis(value = 38.730)
CellAxis(value = 23.190)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
 OK

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Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

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OK

Test 79: tst_rnp_toxd_cutout_mask - python

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 73.582)
CellAxis(value = 38.733)
CellAxis(value = 23.189)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAxis(value = 73.582)
CellAxis(value = 38.733)
CellAxis(value = 23.189)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
 OK

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solutions

Name Previous version This version Status
SOLUTION_ANNOTATIONS
Text(value = at origo LLG=39 TFZ==4.8)
Text(value = at origo LLG=39 TFZ==4.8)
 OK
SOLUTION_COUNT Integer(value = 1) Integer(value = 1) OK
SOLUTIONS
Solution(
  Molecule(
    ensemble = toxd_ed,
    rotation = ( 0.00, 0.00, 0.00 ),
    translation = ( -0.00000, -0.00000, 0.00000 )
    )

)
Solution(
  Molecule(
    ensemble = toxd_ed,
    rotation = ( 0.00, 0.00, 0.00 ),
    translation = ( 0.00000, 0.00000, 0.00000 )
    )

)
 OK
BFACTOR
Bfactor(value = 0.000)
Bfactor(value = 0.000)
 OK

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auto_pak_rnp_function

Name Previous version This version Status
SOLUTION_SCORES
LLGScore(value = 38.79)
LLGScore(value = 38.79)
 OK

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vrms_refinement

REPORT DISABLED

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Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 6, failures: 0, unknowns: 0, disabled: 1 sections, 0 tests

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OK

Test 80: tst_rnp_toxd_cutout_mask - script

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 73.582)
CellAxis(value = 38.733)
CellAxis(value = 23.189)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAxis(value = 73.580)
CellAxis(value = 38.730)
CellAxis(value = 23.190)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
 OK

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solutions

Name Previous version This version Status
SOLUTION_ANNOTATIONS
Text(value = at origo LLG=39 TFZ==4.8)
Text(value = at origo LLG=39 TFZ==4.8)
 OK
SOLUTION_COUNT Integer(value = 1) Integer(value = 1) OK
SOLUTIONS
Solution(
  Molecule(
    ensemble = toxd_ed,
    rotation = ( 0.00, 0.00, 0.00 ),
    translation = ( -0.00000, -0.00000, 0.00000 )
    )

)
Solution(
  Molecule(
    ensemble = toxd_ed,
    rotation = ( 0.00, 0.00, 0.00 ),
    translation = ( 0.00000, 0.00000, 0.00000 )
    )

)
 OK
BFACTOR
Bfactor(value = 0.000)
Bfactor(value = 0.000)
 OK

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auto_pak_rnp_function

Name Previous version This version Status
SOLUTION_SCORES
LLGScore(value = 38.79)
LLGScore(value = 38.80)
 OK

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vrms_refinement

REPORT DISABLED

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Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 6, failures: 0, unknowns: 0, disabled: 1 sections, 0 tests

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OK

Test 81: tstb_ep_auto_trypse - python

ERROR

Jump to output, traceback or message

Output:

Temporary folder: C:\Users\phaserbuilder\AppData\Local\Temp\tmpeucultdl
# Running test with phaser python interface using crash-safe mode #
Temporary folder contents:
C:\Users\phaserbuilder\AppData\Local\Temp\tmpeucultdl:
	tmp3620av6l.out.pickle
	tmpbgq2uxod.in.pickle
Cleaning up temporary folder...done

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Full traceback:

Traceback (most recent call last):
  File "C:\Users\phaserbuilder\NightlyBuilds\PhaserPy3VC2015\Current\modules\phaser_regression\test_runner.py", line 1043, in run_multiple_tests
    ( comp, runtime ) = run_test_and_compare(
  File "C:\Users\phaserbuilder\NightlyBuilds\PhaserPy3VC2015\Current\modules\phaser_regression\test_runner.py", line 176, in run_test_and_compare
    ( result, runtime ) = execute_test(
  File "C:\Users\phaserbuilder\NightlyBuilds\PhaserPy3VC2015\Current\modules\phaser_regression\test_runner.py", line 111, in execute_test
    ( report, runtime ) = engine(
  File "C:\Users\phaserbuilder\NightlyBuilds\PhaserPy3VC2015\Current\modules\phaser_regression\test_run_engine.py", line 68, in python_safe
    raise RuntimeError( "Error exit from process")
RuntimeError: Error exit from process

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ERROR: Error exit from process

Test 82: tstb_ep_auto_trypse - script

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

ep_dataset_statistics

Name Previous version This version Status
MILLER_SIZE Integer(value = 6485) Integer(value = 6485) OK

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ep_phasing_statistics

Name Previous version This version Status
ATOMS_COUNT Integer(value = 1) Integer(value = 1) OK
LLG SAD_LLG(value = -563.4) SAD_LLG(value = -563.4) OK
ATOMS AtomSet(
  Atom SE(
    coords = ( 0.57624, 0.04815, 0.48168 ),
    occ = 1.469,
    uiso = 0.1781
    )

)		 AtomSet(
  Atom SE(
    coords = ( 0.57620, 0.04820, 0.48170 ),
    occ = 1.470,
    uiso = 0.1781
    )

)		 OK

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Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 4, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

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OK

Test 83: tstl_frf_iod - python

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

rotation_function

Name Previous version This version Status
SOLUTION_COUNT Integer(value = 9) Integer(value = 9) OK
SOLUTIONS 
RotationPeak(
  ensemble = lactalbumin,
  rotation = ( 48.97, 64.98, 317.98 )
  )
RotationPeak(
  ensemble = lactalbumin,
  rotation = ( 55.08, 73.60, 154.18 )
  )
RotationPeak(
  ensemble = lactalbumin,
  rotation = ( 75.89, 82.25, 312.90 )
  )
RotationPeak(
  ensemble = lactalbumin,
  rotation = ( 14.45, 74.54, 143.18 )
  )
RotationPeak(
  ensemble = lactalbumin,
  rotation = ( 65.23, 42.04, 155.12 )
  )
RotationPeak(
  ensemble = lactalbumin,
  rotation = ( 43.44, 75.61, 321.53 )
  )
RotationPeak(
  ensemble = lactalbumin,
  rotation = ( 22.43, 45.96, 151.29 )
  )
RotationPeak(
  ensemble = lactalbumin,
  rotation = ( 82.04, 33.98, 121.46 )
  )
RotationPeak(
  ensemble = lactalbumin,
  rotation = ( 81.64, 46.51, 197.67 )
  )
 
RotationPeak(
  ensemble = lactalbumin,
  rotation = ( 48.97, 64.98, 317.98 )
  )
RotationPeak(
  ensemble = lactalbumin,
  rotation = ( 55.08, 73.60, 154.18 )
  )
RotationPeak(
  ensemble = lactalbumin,
  rotation = ( 75.89, 82.25, 312.90 )
  )
RotationPeak(
  ensemble = lactalbumin,
  rotation = ( 14.45, 74.54, 143.18 )
  )
RotationPeak(
  ensemble = lactalbumin,
  rotation = ( 65.23, 42.04, 155.12 )
  )
RotationPeak(
  ensemble = lactalbumin,
  rotation = ( 43.44, 75.61, 321.53 )
  )
RotationPeak(
  ensemble = lactalbumin,
  rotation = ( 22.43, 45.96, 151.29 )
  )
RotationPeak(
  ensemble = lactalbumin,
  rotation = ( 82.04, 33.98, 121.46 )
  )
RotationPeak(
  ensemble = lactalbumin,
  rotation = ( 81.64, 46.51, 197.67 )
  )
 OK
SOLUTION_Z_SCORES
ZScore(value = 4.7022)
ZScore(value = 4.0562)
ZScore(value = 3.9826)
ZScore(value = 3.8910)
ZScore(value = 3.7286)
ZScore(value = 3.7148)
ZScore(value = 3.5517)
ZScore(value = 3.5487)
ZScore(value = 3.5316)
ZScore(value = 4.7022)
ZScore(value = 4.0562)
ZScore(value = 3.9826)
ZScore(value = 3.8910)
ZScore(value = 3.7286)
ZScore(value = 3.7148)
ZScore(value = 3.5517)
ZScore(value = 3.5487)
ZScore(value = 3.5316)
 OK
SOLUTION_SCORES
RFScore(value = -2.985)
RFScore(value = -9.811)
RFScore(value = -10.588)
RFScore(value = -11.556)
RFScore(value = -13.272)
RFScore(value = -13.417)
RFScore(value = -15.142)
RFScore(value = -15.173)
RFScore(value = -15.354)
RFScore(value = -2.985)
RFScore(value = -9.811)
RFScore(value = -10.588)
RFScore(value = -11.556)
RFScore(value = -13.272)
RFScore(value = -13.417)
RFScore(value = -15.142)
RFScore(value = -15.173)
RFScore(value = -15.354)
 OK
SOLUTION_ANNOTATION Text(value = ) Text(value = ) OK

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symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 78.110)
CellAxis(value = 78.110)
CellAxis(value = 37.010)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAxis(value = 78.110)
CellAxis(value = 78.110)
CellAxis(value = 37.010)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
 OK

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Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 6, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

Back to test

OK

Test 84: tstl_frf_iod - script

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

rotation_function

Name Previous version This version Status
SOLUTION_COUNT Integer(value = 9) Integer(value = 9) OK
SOLUTIONS 
RotationPeak(
  ensemble = lactalbumin,
  rotation = ( 48.97, 64.98, 317.98 )
  )
RotationPeak(
  ensemble = lactalbumin,
  rotation = ( 55.08, 73.60, 154.18 )
  )
RotationPeak(
  ensemble = lactalbumin,
  rotation = ( 75.89, 82.25, 312.90 )
  )
RotationPeak(
  ensemble = lactalbumin,
  rotation = ( 14.45, 74.54, 143.18 )
  )
RotationPeak(
  ensemble = lactalbumin,
  rotation = ( 65.23, 42.04, 155.12 )
  )
RotationPeak(
  ensemble = lactalbumin,
  rotation = ( 43.44, 75.61, 321.53 )
  )
RotationPeak(
  ensemble = lactalbumin,
  rotation = ( 22.43, 45.96, 151.29 )
  )
RotationPeak(
  ensemble = lactalbumin,
  rotation = ( 82.04, 33.98, 121.46 )
  )
RotationPeak(
  ensemble = lactalbumin,
  rotation = ( 81.64, 46.51, 197.67 )
  )
 
RotationPeak(
  ensemble = lactalbumin,
  rotation = ( 48.97, 64.98, 317.98 )
  )
RotationPeak(
  ensemble = lactalbumin,
  rotation = ( 55.08, 73.60, 154.18 )
  )
RotationPeak(
  ensemble = lactalbumin,
  rotation = ( 75.89, 82.25, 312.90 )
  )
RotationPeak(
  ensemble = lactalbumin,
  rotation = ( 14.45, 74.54, 143.18 )
  )
RotationPeak(
  ensemble = lactalbumin,
  rotation = ( 65.23, 42.04, 155.12 )
  )
RotationPeak(
  ensemble = lactalbumin,
  rotation = ( 43.44, 75.61, 321.52 )
  )
RotationPeak(
  ensemble = lactalbumin,
  rotation = ( 22.43, 45.96, 151.29 )
  )
RotationPeak(
  ensemble = lactalbumin,
  rotation = ( 82.05, 33.98, 121.46 )
  )
RotationPeak(
  ensemble = lactalbumin,
  rotation = ( 81.64, 46.51, 197.67 )
  )
 OK
SOLUTION_Z_SCORES
ZScore(value = 4.7022)
ZScore(value = 4.0562)
ZScore(value = 3.9826)
ZScore(value = 3.8910)
ZScore(value = 3.7286)
ZScore(value = 3.7148)
ZScore(value = 3.5517)
ZScore(value = 3.5487)
ZScore(value = 3.5316)
ZScore(value = 4.7000)
ZScore(value = 4.0600)
ZScore(value = 3.9800)
ZScore(value = 3.8900)
ZScore(value = 3.7300)
ZScore(value = 3.7100)
ZScore(value = 3.5500)
ZScore(value = 3.5500)
ZScore(value = 3.5300)
 OK
SOLUTION_SCORES
RFScore(value = -2.985)
RFScore(value = -9.811)
RFScore(value = -10.588)
RFScore(value = -11.556)
RFScore(value = -13.272)
RFScore(value = -13.417)
RFScore(value = -15.142)
RFScore(value = -15.173)
RFScore(value = -15.354)
RFScore(value = -2.980)
RFScore(value = -9.810)
RFScore(value = -10.590)
RFScore(value = -11.560)
RFScore(value = -13.270)
RFScore(value = -13.420)
RFScore(value = -15.140)
RFScore(value = -15.170)
RFScore(value = -15.350)
 OK
SOLUTION_ANNOTATION Text(value = ) Text(value = ) OK

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symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 78.110)
CellAxis(value = 78.110)
CellAxis(value = 37.010)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAxis(value = 78.110)
CellAxis(value = 78.110)
CellAxis(value = 37.010)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
 OK

Back to comparisons

Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 6, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

Back to test

OK

Test 85: tstb_ep_ybmbp - python

Jump to output, comparison, summary or Overview of tests

Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

sad_specific_statistics

Name Previous version This version Status
F_ELEM
Text(value = YB)
Text(value = YB)
 OK
F_PRIME
ScatteringFactor(value = -19.70)
ScatteringFactor(value = -19.70)
 OK
F_DOUBLEPRIME
ScatteringFactor(value = 23.69)
ScatteringFactor(value = 23.69)
 OK

Back to comparisons

ep_dataset_statistics

Name Previous version This version Status
MILLER_SIZE Integer(value = 9955) Integer(value = 9955) OK

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ep_phasing_statistics

Name Previous version This version Status
ATOMS_COUNT Integer(value = 4) Integer(value = 4) OK
LLG SAD_LLG(value = -3705.8) SAD_LLG(value = -3705.8) OK
ATOMS AtomSet(
  Atom YB(
    coords = ( -0.26695, -0.49333, -0.38795 ),
    occ = 1.164,
    uiso = -1.0000
    )
,
  Atom YB(
    coords = ( 0.13020, 0.47982, -0.26698 ),
    occ = 0.966,
    uiso = 0.1510
    )
,
  Atom YB(
    coords = ( 0.02337, 0.42927, -0.33406 ),
    occ = 1.126,
    uiso = -1.0000
    )
,
  Atom YB(
    coords = ( 0.15181, 0.00340, -0.46847 ),
    occ = 0.824,
    uiso = 0.0859
    )

)		 AtomSet(
  Atom YB(
    coords = ( -0.26695, -0.49333, -0.38795 ),
    occ = 1.164,
    uiso = -1.0000
    )
,
  Atom YB(
    coords = ( 0.13020, 0.47982, -0.26698 ),
    occ = 0.966,
    uiso = 0.1510
    )
,
  Atom YB(
    coords = ( 0.02337, 0.42927, -0.33406 ),
    occ = 1.126,
    uiso = -1.0000
    )
,
  Atom YB(
    coords = ( 0.15181, 0.00340, -0.46847 ),
    occ = 0.824,
    uiso = 0.0859
    )

)		 OK

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Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

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OK

Test 86: tstb_ep_ybmbp - script

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

sad_specific_statistics

Name Previous version This version Status
F_ELEM
Text(value = YB)
Text(value = YB)
 OK
F_PRIME
ScatteringFactor(value = -19.70)
ScatteringFactor(value = -19.70)
 OK
F_DOUBLEPRIME
ScatteringFactor(value = 23.69)
ScatteringFactor(value = 23.69)
 OK

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ep_dataset_statistics

Name Previous version This version Status
MILLER_SIZE Integer(value = 9955) Integer(value = 9955) OK

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ep_phasing_statistics

Name Previous version This version Status
ATOMS_COUNT Integer(value = 4) Integer(value = 4) OK
LLG SAD_LLG(value = -3705.8) SAD_LLG(value = -3705.8) OK
ATOMS AtomSet(
  Atom YB(
    coords = ( -0.26695, -0.49333, -0.38795 ),
    occ = 1.164,
    uiso = -1.0000
    )
,
  Atom YB(
    coords = ( 0.13020, 0.47982, -0.26698 ),
    occ = 0.966,
    uiso = 0.1510
    )
,
  Atom YB(
    coords = ( 0.02337, 0.42927, -0.33406 ),
    occ = 1.126,
    uiso = -1.0000
    )
,
  Atom YB(
    coords = ( 0.15181, 0.00340, -0.46847 ),
    occ = 0.824,
    uiso = 0.0859
    )

)		 AtomSet(
  Atom YB(
    coords = ( 0.26690, 0.49330, 0.38790 ),
    occ = 1.160,
    uiso = -1.0000
    )
,
  Atom YB(
    coords = ( -0.13020, -0.47980, 0.26700 ),
    occ = 0.970,
    uiso = 0.1510
    )
,
  Atom YB(
    coords = ( -0.02340, -0.42930, 0.33410 ),
    occ = 1.130,
    uiso = -1.0000
    )
,
  Atom YB(
    coords = ( -0.15180, -0.00340, 0.46850 ),
    occ = 0.820,
    uiso = 0.0859
    )

)		 OK

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Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

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OK

Test 87: tstl_fast_beta_blip - python

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 75.110)
CellAxis(value = 75.110)
CellAxis(value = 133.310)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 120.00)
CellAxis(value = 75.110)
CellAxis(value = 75.110)
CellAxis(value = 133.310)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 120.00)
 OK

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solutions

Name Previous version This version Status
SOLUTION_ANNOTATIONS
Text(value = RFZ=5.8 TFZ=12.4 PAK=0 LLG=180 TFZ==15.3 RFZ=5.4 TFZ=22.5 PAK=0 LLG=833 TFZ==26.6 LLG=1053 TFZ==30.1 PAK=0 LLG=1053 TFZ==30.1)
Text(value = RFZ=5.8 TFZ=12.4 PAK=0 LLG=180 TFZ==15.3 RFZ=5.4 TFZ=22.5 PAK=0 LLG=833 TFZ==26.6 LLG=1053 TFZ==30.1 PAK=0 LLG=1053 TFZ==30.2)
 element 0: RFZ=5.8 TFZ=12.4 PAK=0 LLG=180 TFZ==15.3 RFZ=5.4 TFZ=22.5 PAK=0 LLG=833 TFZ==26.6 LLG=1053 TFZ==30.1 PAK=0 LLG=1053 TFZ==30.1 different from RFZ=5.8 TFZ=12.4 PAK=0 LLG=180 TFZ==15.3 RFZ=5.4 TFZ=22.5 PAK=0 LLG=833 TFZ==26.6 LLG=1053 TFZ==30.1 PAK=0 LLG=1053 TFZ==30.2
SOLUTION_COUNT Integer(value = 1) Integer(value = 1) OK
SOLUTIONS
Solution(
  Molecule(
    ensemble = beta,
    rotation = ( 200.77, 41.32, 183.92 ),
    translation = ( -0.49578, -0.15812, -0.28093 )
    )
,
  Molecule(
    ensemble = blip,
    rotation = ( 43.89, 81.03, 117.30 ),
    translation = ( -0.12400, 0.29332, -0.09238 )
    )

)
Solution(
  Molecule(
    ensemble = beta,
    rotation = ( 200.92, 41.27, 183.88 ),
    translation = ( -0.49562, -0.15804, -0.28096 )
    )
,
  Molecule(
    ensemble = blip,
    rotation = ( 43.82, 80.93, 117.27 ),
    translation = ( -0.12349, 0.29361, -0.09239 )
    )

)
 OK
BFACTOR
Bfactor(value = 5.014)
Bfactor(value = 10.121)
Bfactor(value = 4.764)
Bfactor(value = 7.293)
 OK

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auto_pak_rnp_function

Name Previous version This version Status
SOLUTION_SCORES
LLGScore(value = 1052.86)
LLGScore(value = 1053.05)
 OK

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vrms_refinement

Name Previous version This version Status
VRMS_RMS
VRMS(value = 0.687)
VRMS(value = 0.826)
VRMS(value = 0.701)
VRMS(value = 0.879)
 element 0: element 1: element 0: 0.8259735655376602 outside tolerance (0.05) of 0.8792918559943511
VRMS_ENSEMBLE
Text(value = beta)
Text(value = blip)
Text(value = beta)
Text(value = blip)
 OK

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Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 8, failures: 2, unknowns: 0, disabled: 0 sections, 0 tests

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ERROR: incorrect results

Test 88: tstl_fast_beta_blip - script

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 75.110)
CellAxis(value = 75.110)
CellAxis(value = 133.310)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 120.00)
CellAxis(value = 75.110)
CellAxis(value = 75.110)
CellAxis(value = 133.310)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 120.00)
 OK

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solutions

Name Previous version This version Status
SOLUTION_ANNOTATIONS
Text(value = RFZ=5.8 TFZ=12.4 PAK=0 LLG=180 TFZ==15.3 RFZ=5.4 TFZ=22.5 PAK=0 LLG=833 TFZ==26.6 LLG=1053 TFZ==30.1 PAK=0 LLG=1053 TFZ==30.1)
Text(value = RFZ=5.8 TFZ=12.4 PAK=0 LLG=180 TFZ==15.3 RFZ=5.4 TFZ=22.5 PAK=0 LLG=833 TFZ==26.6 LLG=1053 TFZ==30.1 PAK=0 LLG=1053 TFZ==30.2)
 element 0: RFZ=5.8 TFZ=12.4 PAK=0 LLG=180 TFZ==15.3 RFZ=5.4 TFZ=22.5 PAK=0 LLG=833 TFZ==26.6 LLG=1053 TFZ==30.1 PAK=0 LLG=1053 TFZ==30.1 different from RFZ=5.8 TFZ=12.4 PAK=0 LLG=180 TFZ==15.3 RFZ=5.4 TFZ=22.5 PAK=0 LLG=833 TFZ==26.6 LLG=1053 TFZ==30.1 PAK=0 LLG=1053 TFZ==30.2
SOLUTION_COUNT Integer(value = 1) Integer(value = 1) OK
SOLUTIONS
Solution(
  Molecule(
    ensemble = beta,
    rotation = ( 200.77, 41.32, 183.92 ),
    translation = ( -0.49578, -0.15812, -0.28093 )
    )
,
  Molecule(
    ensemble = blip,
    rotation = ( 43.89, 81.03, 117.30 ),
    translation = ( -0.12400, 0.29332, -0.09238 )
    )

)
Solution(
  Molecule(
    ensemble = beta,
    rotation = ( 200.92, 41.27, 183.88 ),
    translation = ( -0.49562, -0.15804, -0.28096 )
    )
,
  Molecule(
    ensemble = blip,
    rotation = ( 43.82, 80.93, 117.27 ),
    translation = ( -0.12349, 0.29361, -0.09239 )
    )

)
 OK
BFACTOR
Bfactor(value = 5.014)
Bfactor(value = 10.121)
Bfactor(value = 4.764)
Bfactor(value = 7.293)
 OK

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auto_pak_rnp_function

Name Previous version This version Status
SOLUTION_SCORES
LLGScore(value = 1052.86)
LLGScore(value = 1053.10)
 OK

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vrms_refinement

Name Previous version This version Status
VRMS_RMS
VRMS(value = 0.687)
VRMS(value = 0.826)
VRMS(value = 0.700)
VRMS(value = 0.881)
 element 0: element 1: element 0: 0.8259735655376602 outside tolerance (0.05) of 0.8810788840960836
VRMS_ENSEMBLE
Text(value = beta)
Text(value = blip)
Text(value = beta)
Text(value = blip)
 OK

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Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 8, failures: 2, unknowns: 0, disabled: 0 sections, 0 tests

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ERROR: incorrect results

Test 89: tst_prune_nagt - python

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

pruning_fraction

Name Previous version This version Status
PRUNE_FRACTION PruneFraction(value = 0.698) PruneFraction(value = 0.698) OK
PRUNE_FILE Text(value = PHASER.1.pdb) Text(value = PHASER.1.pdb) OK

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pruning_scores

Name Previous version This version Status
PRUNING_SCORE
LLGScore(value = 88.74)
LLGScore(value = 88.74)
 OK

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Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 3, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

Back to test

OK

Test 90: tst_prune_nagt - script

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

pruning_fraction

Name Previous version This version Status
PRUNE_FRACTION PruneFraction(value = 0.698) PruneFraction(value = 0.698) OK
PRUNE_FILE Text(value = PHASER.1.pdb) Text(value = PHASER.1.pdb) OK

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pruning_scores

Name Previous version This version Status
PRUNING_SCORE
LLGScore(value = 88.74)
LLGScore(value = 88.70)
 OK

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Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 3, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

Back to test

OK

Test 91: tst_frf_toxd - python

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

rotation_function

Name Previous version This version Status
SOLUTION_COUNT Integer(value = 7) Integer(value = 7) OK
SOLUTIONS 
RotationPeak(
  ensemble = toxd,
  rotation = ( 146.01, 21.65, 198.31 )
  )
RotationPeak(
  ensemble = toxd,
  rotation = ( 126.73, 33.62, 238.43 )
  )
RotationPeak(
  ensemble = toxd,
  rotation = ( 133.14, 32.24, 213.46 )
  )
RotationPeak(
  ensemble = toxd,
  rotation = ( 73.35, 41.57, 130.79 )
  )
RotationPeak(
  ensemble = toxd,
  rotation = ( 117.43, 27.17, 228.17 )
  )
RotationPeak(
  ensemble = toxd,
  rotation = ( 68.77, 59.35, 222.29 )
  )
RotationPeak(
  ensemble = toxd,
  rotation = ( 110.76, 41.23, 217.22 )
  )
 
RotationPeak(
  ensemble = toxd,
  rotation = ( 146.01, 21.65, 198.31 )
  )
RotationPeak(
  ensemble = toxd,
  rotation = ( 126.73, 33.62, 238.43 )
  )
RotationPeak(
  ensemble = toxd,
  rotation = ( 133.14, 32.24, 213.46 )
  )
RotationPeak(
  ensemble = toxd,
  rotation = ( 73.35, 41.57, 130.79 )
  )
RotationPeak(
  ensemble = toxd,
  rotation = ( 117.43, 27.17, 228.17 )
  )
RotationPeak(
  ensemble = toxd,
  rotation = ( 68.77, 59.35, 222.29 )
  )
RotationPeak(
  ensemble = toxd,
  rotation = ( 110.76, 41.23, 217.22 )
  )
 OK
SOLUTION_Z_SCORES
ZScore(value = 3.8836)
ZScore(value = 3.6734)
ZScore(value = 3.5548)
ZScore(value = 3.5536)
ZScore(value = 3.3994)
ZScore(value = 3.1014)
ZScore(value = 3.0125)
ZScore(value = 3.8836)
ZScore(value = 3.6734)
ZScore(value = 3.5548)
ZScore(value = 3.5536)
ZScore(value = 3.3994)
ZScore(value = 3.1014)
ZScore(value = 3.0125)
 OK
SOLUTION_SCORES
RFScore(value = 9.890)
RFScore(value = 7.757)
RFScore(value = 6.554)
RFScore(value = 6.542)
RFScore(value = 4.977)
RFScore(value = 1.954)
RFScore(value = 1.053)
RFScore(value = 9.890)
RFScore(value = 7.757)
RFScore(value = 6.554)
RFScore(value = 6.542)
RFScore(value = 4.977)
RFScore(value = 1.954)
RFScore(value = 1.053)
 OK
SOLUTION_ANNOTATION Text(value = ) Text(value = ) OK

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symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 73.582)
CellAxis(value = 38.733)
CellAxis(value = 23.189)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAxis(value = 73.582)
CellAxis(value = 38.733)
CellAxis(value = 23.189)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
 OK

Back to comparisons

Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 6, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

Back to test

OK

Test 92: tst_frf_toxd - script

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

rotation_function

Name Previous version This version Status
SOLUTION_COUNT Integer(value = 7) Integer(value = 7) OK
SOLUTIONS 
RotationPeak(
  ensemble = toxd,
  rotation = ( 146.01, 21.65, 198.31 )
  )
RotationPeak(
  ensemble = toxd,
  rotation = ( 126.73, 33.62, 238.43 )
  )
RotationPeak(
  ensemble = toxd,
  rotation = ( 133.14, 32.24, 213.46 )
  )
RotationPeak(
  ensemble = toxd,
  rotation = ( 73.35, 41.57, 130.79 )
  )
RotationPeak(
  ensemble = toxd,
  rotation = ( 117.43, 27.17, 228.17 )
  )
RotationPeak(
  ensemble = toxd,
  rotation = ( 68.77, 59.35, 222.29 )
  )
RotationPeak(
  ensemble = toxd,
  rotation = ( 110.76, 41.23, 217.22 )
  )
 
RotationPeak(
  ensemble = toxd,
  rotation = ( 146.01, 21.65, 198.31 )
  )
RotationPeak(
  ensemble = toxd,
  rotation = ( 126.73, 33.62, 238.43 )
  )
RotationPeak(
  ensemble = toxd,
  rotation = ( 133.14, 32.24, 213.47 )
  )
RotationPeak(
  ensemble = toxd,
  rotation = ( 73.35, 41.57, 130.79 )
  )
RotationPeak(
  ensemble = toxd,
  rotation = ( 117.43, 27.17, 228.17 )
  )
RotationPeak(
  ensemble = toxd,
  rotation = ( 68.77, 59.35, 222.29 )
  )
RotationPeak(
  ensemble = toxd,
  rotation = ( 110.76, 41.23, 217.22 )
  )
 OK
SOLUTION_Z_SCORES
ZScore(value = 3.8836)
ZScore(value = 3.6734)
ZScore(value = 3.5548)
ZScore(value = 3.5536)
ZScore(value = 3.3994)
ZScore(value = 3.1014)
ZScore(value = 3.0125)
ZScore(value = 3.8800)
ZScore(value = 3.6700)
ZScore(value = 3.5500)
ZScore(value = 3.5500)
ZScore(value = 3.4000)
ZScore(value = 3.1000)
ZScore(value = 3.0100)
 OK
SOLUTION_SCORES
RFScore(value = 9.890)
RFScore(value = 7.757)
RFScore(value = 6.554)
RFScore(value = 6.542)
RFScore(value = 4.977)
RFScore(value = 1.954)
RFScore(value = 1.053)
RFScore(value = 9.890)
RFScore(value = 7.760)
RFScore(value = 6.550)
RFScore(value = 6.540)
RFScore(value = 4.980)
RFScore(value = 1.950)
RFScore(value = 1.050)
 OK
SOLUTION_ANNOTATION Text(value = ) Text(value = ) OK

Back to comparisons

symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 73.582)
CellAxis(value = 38.733)
CellAxis(value = 23.189)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAxis(value = 73.580)
CellAxis(value = 38.730)
CellAxis(value = 23.190)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
 OK

Back to comparisons

Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 6, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

Back to test

OK

Test 93: tst_rnp_no_bref_toxd - python

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 73.582)
CellAxis(value = 38.733)
CellAxis(value = 23.189)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAxis(value = 73.582)
CellAxis(value = 38.733)
CellAxis(value = 23.189)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
 OK

Back to comparisons

solutions

Name Previous version This version Status
SOLUTION_ANNOTATIONS
Text(value = RFZ=3.7 TFZ=8.1 LLG=62 TFZ==8.2)
Text(value = RFZ=3.7 TFZ=8.1 LLG=62 TFZ==8.2)
 OK
SOLUTION_COUNT Integer(value = 1) Integer(value = 1) OK
SOLUTIONS
Solution(
  Molecule(
    ensemble = toxd,
    rotation = ( 142.69, 22.45, 202.57 ),
    translation = ( 0.88160, 0.19857, 0.92893 )
    )

)
Solution(
  Molecule(
    ensemble = toxd,
    rotation = ( 142.69, 22.45, 202.57 ),
    translation = ( 0.88160, 0.19857, 0.92893 )
    )

)
 OK
BFACTOR
Bfactor(value = 0.000)
Bfactor(value = 0.000)
 OK

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auto_pak_rnp_function

Name Previous version This version Status
SOLUTION_SCORES
LLGScore(value = 62.16)
LLGScore(value = 62.16)
 OK

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vrms_refinement

Name Previous version This version Status
VRMS_RMS
VRMS(value = 1.194)
VRMS(value = 1.179)
VRMS(value = 1.194)
VRMS(value = 1.179)
 OK
VRMS_ENSEMBLE
Text(value = toxd)
Text(value = toxd)
 OK

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Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

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OK

Test 94: tst_rnp_no_bref_toxd - script

Jump to output, comparison, summary or Overview of tests

Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 73.582)
CellAxis(value = 38.733)
CellAxis(value = 23.189)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAxis(value = 73.580)
CellAxis(value = 38.730)
CellAxis(value = 23.190)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
 OK

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solutions

Name Previous version This version Status
SOLUTION_ANNOTATIONS
Text(value = RFZ=3.7 TFZ=8.1 LLG=62 TFZ==8.2)
Text(value = RFZ=3.7 TFZ=8.1 LLG=62 TFZ==8.2)
 OK
SOLUTION_COUNT Integer(value = 1) Integer(value = 1) OK
SOLUTIONS
Solution(
  Molecule(
    ensemble = toxd,
    rotation = ( 142.69, 22.45, 202.57 ),
    translation = ( 0.88160, 0.19857, 0.92893 )
    )

)
Solution(
  Molecule(
    ensemble = toxd,
    rotation = ( 142.69, 22.45, 202.57 ),
    translation = ( 0.88160, 0.19857, 0.92893 )
    )

)
 OK
BFACTOR
Bfactor(value = 0.000)
Bfactor(value = 0.000)
 OK

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auto_pak_rnp_function

Name Previous version This version Status
SOLUTION_SCORES
LLGScore(value = 62.16)
LLGScore(value = 62.20)
 OK

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vrms_refinement

Name Previous version This version Status
VRMS_RMS
VRMS(value = 1.194)
VRMS(value = 1.179)
VRMS(value = 1.197)
VRMS(value = 1.180)
 OK
VRMS_ENSEMBLE
Text(value = toxd)
Text(value = toxd)
 OK

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Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

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OK

Test 95: tst_ep_partial_iod - python

ERROR

Jump to output, traceback or message

Output:

Temporary folder: C:\Users\phaserbuilder\AppData\Local\Temp\tmpb35j8h6s
# Running test with phaser python interface using crash-safe mode #
Temporary folder contents:
C:\Users\phaserbuilder\AppData\Local\Temp\tmpb35j8h6s:
	tmp0gfp9pfq.in.pickle
	tmp48e1x67y.out.pickle
Cleaning up temporary folder...done

Back to test

Full traceback:

Traceback (most recent call last):
  File "C:\Users\phaserbuilder\NightlyBuilds\PhaserPy3VC2015\Current\modules\phaser_regression\test_runner.py", line 1043, in run_multiple_tests
    ( comp, runtime ) = run_test_and_compare(
  File "C:\Users\phaserbuilder\NightlyBuilds\PhaserPy3VC2015\Current\modules\phaser_regression\test_runner.py", line 176, in run_test_and_compare
    ( result, runtime ) = execute_test(
  File "C:\Users\phaserbuilder\NightlyBuilds\PhaserPy3VC2015\Current\modules\phaser_regression\test_runner.py", line 111, in execute_test
    ( report, runtime ) = engine(
  File "C:\Users\phaserbuilder\NightlyBuilds\PhaserPy3VC2015\Current\modules\phaser_regression\test_run_engine.py", line 68, in python_safe
    raise RuntimeError( "Error exit from process")
RuntimeError: Error exit from process

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ERROR: Error exit from process

Test 96: tst_ep_partial_iod - script

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Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

sad_specific_statistics

Name Previous version This version Status
F_ELEM
Text(value = I)
Text(value = I)
 OK
F_PRIME
ScatteringFactor(value = -0.58)
ScatteringFactor(value = -0.58)
 OK
F_DOUBLEPRIME
ScatteringFactor(value = 6.84)
ScatteringFactor(value = 6.84)
 OK

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ep_dataset_statistics

Name Previous version This version Status
MILLER_SIZE Integer(value = 10038) Integer(value = 10038) OK

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ep_phasing_statistics

Name Previous version This version Status
ATOMS_COUNT Integer(value = 17) Integer(value = 17) OK
LLG SAD_LLG(value = -1411.0) SAD_LLG(value = -1411.0) OK
ATOMS AtomSet(
  Atom I(
    coords = ( 0.00647, 0.30358, 0.65021 ),
    occ = 0.695,
    uiso = 0.2977
    )
,
  Atom I(
    coords = ( 0.15715, 0.15715, 0.50000 ),
    occ = 0.647,
    uiso = 0.2800
    )
,
  Atom I(
    coords = ( 0.09206, 0.13122, 0.39663 ),
    occ = 0.475,
    uiso = 0.2588
    )
,
  Atom I(
    coords = ( -0.10196, 0.39101, 0.27993 ),
    occ = 0.277,
    uiso = 0.2288
    )
,
  Atom I(
    coords = ( -0.04009, 0.07863, -0.08073 ),
    occ = 0.357,
    uiso = 0.3621
    )
,
  Atom I(
    coords = ( 0.04183, 0.26094, -0.17370 ),
    occ = 0.416,
    uiso = 0.3748
    )
,
  Atom I(
    coords = ( 0.14866, 0.37361, 0.43286 ),
    occ = 0.276,
    uiso = 0.2888
    )
,
  Atom I(
    coords = ( 0.13353, 0.45935, 0.36526 ),
    occ = 0.374,
    uiso = 0.3288
    )
,
  Atom I(
    coords = ( -0.14293, 0.20037, 0.65600 ),
    occ = 0.183,
    uiso = 0.3199
    )
,
  Atom I(
    coords = ( -0.14746, 0.13838, -0.13291 ),
    occ = 0.148,
    uiso = 0.2756
    )
,
  Atom I(
    coords = ( -0.12024, 0.24446, 0.41384 ),
    occ = 0.140,
    uiso = 0.2282
    )
,
  Atom I(
    coords = ( -0.04238, 0.30684, -0.01719 ),
    occ = 0.159,
    uiso = 0.3197
    )
,
  Atom I(
    coords = ( 0.13115, 0.16942, 0.15366 ),
    occ = 0.102,
    uiso = 0.2343
    )
,
  Atom I(
    coords = ( 0.03658, 0.38795, 0.72499 ),
    occ = 0.123,
    uiso = 0.2982
    )
,
  Atom I(
    coords = ( 0.06891, 0.17172, -0.01956 ),
    occ = 0.111,
    uiso = 0.2641
    )
,
  Atom I(
    coords = ( 0.03442, 0.47654, 0.53419 ),
    occ = 0.127,
    uiso = 0.3221
    )
,
  Atom I(
    coords = ( 0.07260, 0.11641, 0.06771 ),
    occ = 0.096,
    uiso = 0.2509
    )

)		 AtomSet(
  Atom I(
    coords = ( 0.00650, 0.30360, 0.65020 ),
    occ = 0.690,
    uiso = 0.2976
    )
,
  Atom I(
    coords = ( 0.15710, 0.15710, 0.50000 ),
    occ = 0.650,
    uiso = 0.2799
    )
,
  Atom I(
    coords = ( 0.09210, 0.13120, 0.39660 ),
    occ = 0.470,
    uiso = 0.2587
    )
,
  Atom I(
    coords = ( -0.10200, 0.39100, 0.27990 ),
    occ = 0.280,
    uiso = 0.2287
    )
,
  Atom I(
    coords = ( -0.04010, 0.07860, -0.08070 ),
    occ = 0.360,
    uiso = 0.3621
    )
,
  Atom I(
    coords = ( 0.04180, 0.26090, -0.17370 ),
    occ = 0.420,
    uiso = 0.3748
    )
,
  Atom I(
    coords = ( 0.14870, 0.37360, 0.43290 ),
    occ = 0.280,
    uiso = 0.2888
    )
,
  Atom I(
    coords = ( 0.13350, 0.45930, 0.36530 ),
    occ = 0.370,
    uiso = 0.3288
    )
,
  Atom I(
    coords = ( -0.14290, 0.20040, 0.65600 ),
    occ = 0.180,
    uiso = 0.3199
    )
,
  Atom I(
    coords = ( -0.14750, 0.13840, -0.13290 ),
    occ = 0.150,
    uiso = 0.2756
    )
,
  Atom I(
    coords = ( -0.12020, 0.24450, 0.41380 ),
    occ = 0.140,
    uiso = 0.2282
    )
,
  Atom I(
    coords = ( -0.04240, 0.30680, -0.01720 ),
    occ = 0.160,
    uiso = 0.3197
    )
,
  Atom I(
    coords = ( 0.13120, 0.16940, 0.15370 ),
    occ = 0.100,
    uiso = 0.2343
    )
,
  Atom I(
    coords = ( 0.03660, 0.38800, 0.72500 ),
    occ = 0.120,
    uiso = 0.2981
    )
,
  Atom I(
    coords = ( 0.06890, 0.17170, -0.01960 ),
    occ = 0.110,
    uiso = 0.2641
    )
,
  Atom I(
    coords = ( 0.03440, 0.47650, 0.53420 ),
    occ = 0.130,
    uiso = 0.3221
    )
,
  Atom I(
    coords = ( 0.07260, 0.11640, 0.06770 ),
    occ = 0.100,
    uiso = 0.2509
    )

)		 OK

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Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

Back to test

OK

Test 97: tst_auto_toxd - python

Jump to output, comparison, summary or Overview of tests

Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 73.582)
CellAxis(value = 38.733)
CellAxis(value = 23.189)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAxis(value = 73.582)
CellAxis(value = 38.733)
CellAxis(value = 23.189)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
 OK

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solutions

Name Previous version This version Status
SOLUTION_COUNT Integer(value = 1) Integer(value = 1) OK
SOLUTIONS
Solution(
  Molecule(
    ensemble = toxd,
    rotation = ( 323.31, 21.75, 202.41 ),
    translation = ( 0.61954, -0.19757, -0.55484 )
    )

)
Solution(
  Molecule(
    ensemble = toxd,
    rotation = ( 323.31, 21.75, 202.41 ),
    translation = ( 0.61954, -0.19757, -0.55484 )
    )

)
 OK
BFACTOR
Bfactor(value = -0.458)
Bfactor(value = -0.458)
 OK

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auto_pak_rnp_function

Name Previous version This version Status
SOLUTION_SCORES
LLGScore(value = 173.89)
LLGScore(value = 173.89)
 OK

Back to comparisons

vrms_refinement

Name Previous version This version Status
VRMS_RMS
VRMS(value = 0.922)
VRMS(value = 0.901)
VRMS(value = 0.922)
VRMS(value = 0.901)
 OK
VRMS_ENSEMBLE
Text(value = toxd)
Text(value = toxd)
 OK

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Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 1 tests

Back to test

OK

Test 98: tst_auto_toxd - script

Jump to output, comparison, summary or Overview of tests

Output:

Back to test

Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

symmetry_information

Name Previous version This version Status
UNIT_CELL
CellAxis(value = 73.582)
CellAxis(value = 38.733)
CellAxis(value = 23.189)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAxis(value = 73.580)
CellAxis(value = 38.730)
CellAxis(value = 23.190)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
CellAngle(value = 90.00)
 OK

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solutions

Name Previous version This version Status
SOLUTION_COUNT Integer(value = 1) Integer(value = 1) OK
SOLUTIONS
Solution(
  Molecule(
    ensemble = toxd,
    rotation = ( 323.31, 21.75, 202.41 ),
    translation = ( 0.61954, -0.19757, -0.55484 )
    )

)
Solution(
  Molecule(
    ensemble = toxd,
    rotation = ( 323.31, 21.75, 202.41 ),
    translation = ( 0.61954, -0.19757, -0.55484 )
    )

)
 OK
BFACTOR
Bfactor(value = -0.458)
Bfactor(value = -0.458)
 OK

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auto_pak_rnp_function

Name Previous version This version Status
SOLUTION_SCORES
LLGScore(value = 173.89)
LLGScore(value = 173.90)
 OK

Back to comparisons

vrms_refinement

Name Previous version This version Status
VRMS_RMS
VRMS(value = 0.922)
VRMS(value = 0.901)
VRMS(value = 0.916)
VRMS(value = 0.906)
 OK
VRMS_ENSEMBLE
Text(value = toxd)
Text(value = toxd)
 OK

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Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 1 tests

Back to test

OK

Test 99: tst_sceds - python

Jump to output, comparison, summary or Overview of tests

Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

sceds_score

Name Previous version This version Status
SCEDS_TABLE Text(value = Best Domain Division -------------------- SCEDS = ws*Sphericity + wc*Continuity + we*Equality + wd*Density = 4*0.95 + 0*0.50 + 1*0.76 + 1*0.79 = 3.81 + 0.00 + 0.76 + 0.79 = 5.36 Mode Combination = 7 11 Domain Division #CA atoms: 179/73 (11 excluded) Domain #1: 37 -> 72 + 146 -> 288 Domain #2: 73 -> 145 Excluded : 26 -> 36 ) Text(value = Best Domain Division -------------------- SCEDS = ws*Sphericity + wc*Continuity + we*Equality + wd*Density = 4*0.95 + 0*0.50 + 1*0.76 + 1*0.79 = 3.81 + 0.00 + 0.76 + 0.79 = 5.36 Mode Combination = 7 11 Domain Division #CA atoms: 179/73 (11 excluded) Domain #1: 37 -> 72 + 146 -> 288 Domain #2: 73 -> 145 Excluded : 26 -> 36 ) OK

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Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 1, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

Back to test

OK

Test 100: tst_sceds - script

Jump to output, comparison, summary or Overview of tests

Output:

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Comparison:

Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)

This version: Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)

Sections:

sceds_score

Name Previous version This version Status
SCEDS_TABLE Text(value = Best Domain Division -------------------- SCEDS = ws*Sphericity + wc*Continuity + we*Equality + wd*Density = 4*0.95 + 0*0.50 + 1*0.76 + 1*0.79 = 3.81 + 0.00 + 0.76 + 0.79 = 5.36 Mode Combination = 7 11 Domain Division #CA atoms: 179/73 (11 excluded) Domain #1: 37 -> 72 + 146 -> 288 Domain #2: 73 -> 145 Excluded : 26 -> 36 ) Text(value = Best Domain Division -------------------- SCEDS = ws*Sphericity + wc*Continuity + we*Equality + wd*Density = 4*0.95 + 0*0.50 + 1*0.76 + 1*0.79 = 3.81 + 0.00 + 0.76 + 0.79 = 5.36 Mode Combination = 7 11 Domain Division #CA atoms: 179/73 (11 excluded) Domain #1: 37 -> 72 + 146 -> 288 Domain #2: 73 -> 145 Excluded : 26 -> 36 ) OK

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Back to test

Summary:

--------------------------------------------------------------------------------
{*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master)
{#}: This version:  Phaser-2.8.3 (commits: 7547, SHA-1: a8242171a... , branch: master)
--------------------------------------------------------------------------------
SUMMARY:
Tests: 1, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests

Back to test

OK