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Index | Name | Execution | Status |
---|---|---|---|
1 | tstb_ep_rusti_s | python | 3 failures, 0 unknowns |
2 | tstb_ep_rusti_s | script | 3 failures, 0 unknowns |
3 | tst_mr_atom_pdb | python | OK |
4 | tst_mr_atom_pdb | script | OK |
5 | tstl_auto_polyala_helix | python | OK |
6 | tstl_auto_polyala_helix | script | OK |
7 | tst_ep_partial_ix_iod | python | OK |
8 | tst_ep_partial_ix_iod | script | OK |
9 | tst_auto_toxd | python | OK |
10 | tst_auto_toxd | script | OK |
11 | tst_rnp_toxd_cutout_mask | python | OK |
12 | tst_rnp_toxd_cutout_mask | script | OK |
13 | tst_brf_beta_blip | python | OK |
14 | tst_brf_beta_blip | script | OK |
15 | tstl_auto_beta_blip | python | OK |
16 | tstl_auto_beta_blip | script | OK |
17 | tst_frf_toxd | python | OK |
18 | tst_frf_toxd | script | OK |
19 | tst_anisotropy_toxd | python | OK |
20 | tst_anisotropy_toxd | script | OK |
21 | tst_sceds | python | OK |
22 | tst_sceds | script | OK |
23 | tstb_ep_rusti_cu_s | python | Error exit from process |
24 | tstb_ep_rusti_cu_s | script | OK |
25 | tst_btf_toxd | python | OK |
26 | tst_btf_toxd | script | OK |
27 | tst_mr_atom_fullsearch_pdb | python | OK |
28 | tst_mr_atom_fullsearch_pdb | script | OK |
29 | tst_ptf_1bik_toxd | python | OK |
30 | tst_ptf_1bik_toxd | script | OK |
31 | tst_anisotropy_beta_blip | python | OK |
32 | tst_anisotropy_beta_blip | script | OK |
33 | tst_gyre_beta_blip | python | OK |
34 | tst_gyre_beta_blip | script | 'ResultGYRE' object has no attribute 'getDotRlist' |
35 | tst_ptf_toxd | python | OK |
36 | tst_ptf_toxd | script | OK |
37 | tst_ep_partial_iod | python | Error exit from process |
38 | tst_ep_partial_iod | script | OK |
39 | tst_prune_T0283 | python | OK |
40 | tst_prune_T0283 | script | OK |
41 | tst_llg_toxd | python | OK |
42 | tst_llg_toxd | script | OK |
43 | tst_rnp_no_bref_toxd | python | OK |
44 | tst_rnp_no_bref_toxd | script | OK |
45 | tst_prune_nagt | python | OK |
46 | tst_prune_nagt | script | OK |
47 | tstb_ep_auto_trypse | python | OK |
48 | tstb_ep_auto_trypse | script | OK |
49 | tstb_ep_sav_cl | python | 2 failures, 0 unknowns |
50 | tstb_ep_sav_cl | script | 2 failures, 0 unknowns |
51 | tst_auto_overlap_shift | python | OK |
52 | tst_auto_overlap_shift | script | OK |
53 | tst_rnp_toxd | python | OK |
54 | tst_rnp_toxd | script | OK |
55 | tst_brf_toxd | python | OK |
56 | tst_brf_toxd | script | OK |
57 | tst_auto_overlap | python | OK |
58 | tst_auto_overlap | script | OK |
59 | tst_rnp_barnase | python | 6 failures, 0 unknowns |
60 | tst_rnp_barnase | script | 5 failures, 0 unknowns |
61 | tst_ep_atoms_partial_iod | python | Error exit from process |
62 | tst_ep_atoms_partial_iod | script | OK |
63 | tstl_frf_iod | python | OK |
64 | tstl_frf_iod | script | OK |
65 | tstb_ep_apt_br | python | OK |
66 | tstb_ep_apt_br | script | OK |
67 | tst_anisotropy_iod | python | OK |
68 | tst_anisotropy_iod | script | OK |
69 | tst_auto_ed_toxd | python | OK |
70 | tst_auto_ed_toxd | script | OK |
71 | tst_btf_beta_blip | python | OK |
72 | tst_btf_beta_blip | script | OK |
73 | tst_auto_beta_prune | python | OK |
74 | tst_auto_beta_prune | script | OK |
75 | tstl_fast_beta_blip | python | OK |
76 | tstl_fast_beta_blip | script | OK |
77 | tstb_ep_trypse | python | Error exit from process |
78 | tstb_ep_trypse | script | OK |
79 | tstb_ep_ssadins | python | OK |
80 | tstb_ep_ssadins | script | OK |
81 | tst_ep_atoms_iod | python | Error exit from process |
82 | tst_ep_atoms_iod | script | OK |
83 | tst_pak_toxd | python | OK |
84 | tst_pak_toxd | script | OK |
85 | tstl_auto_glykos | python | OK |
86 | tstl_auto_glykos | script | OK |
87 | tst_auto_hibcacb | python | OK |
88 | tst_auto_hibcacb | script | OK |
89 | tstb_ep_sav_ca_s_cl | python | Error exit from process |
90 | tstb_ep_sav_ca_s_cl | script | 2 failures, 0 unknowns |
91 | tstb_ep_ybmbp | python | OK |
92 | tstb_ep_ybmbp | script | OK |
93 | tst_tncs_gideon | python | 2 failures, 0 unknowns |
94 | tst_tncs_gideon | script | 2 failures, 0 unknowns |
95 | tstb_ep_p9 | python | OK |
96 | tstb_ep_p9 | script | OK |
97 | tst_mr_atom | python | OK |
98 | tst_mr_atom | script | OK |
99 | tst_ftf_toxd | python | OK |
100 | tst_ftf_toxd | script | OK |
All tests status: ERROR
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Sections:
Name | Previous version | This version | Status | ||||
---|---|---|---|---|---|---|---|
F_ELEM |
|
|
element 0: CU different from S | ||||
F_PRIME |
|
|
element 0: -9.087699890136719 outside tolerance (0.05) of 0.2861199975013733 | ||||
F_DOUBLEPRIME |
|
|
element 0: 3.931363582611084 outside tolerance (0.05) of 0.45072001218795776 |
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Name | Previous version | This version | Status |
---|---|---|---|
MILLER_SIZE | Integer(value = 7898) | Integer(value = 7898) | OK |
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Name | Previous version | This version | Status |
---|---|---|---|
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 = ( 0.15014, 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, 0.42189 ), occ = 1.039, uiso = 0.1355 ) ) |
OK |
LLG | SAD_LLG(value = -693.3) | SAD_LLG(value = -693.3) | OK |
ATOMS_COUNT | Integer(value = 3) | Integer(value = 3) | OK |
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-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 7, failures: 3, unknowns: 0, disabled: 0 sections, 0 tests
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ERROR: incorrect resultsJump to output, comparison, summary or Overview of tests
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Sections:
Name | Previous version | This version | Status | ||||
---|---|---|---|---|---|---|---|
F_ELEM |
|
|
element 0: CU different from S | ||||
F_PRIME |
|
|
element 0: -9.087699890136719 outside tolerance (0.05) of 0.29 | ||||
F_DOUBLEPRIME |
|
|
element 0: 3.931363582611084 outside tolerance (0.05) of 0.45 |
Back to comparisons
Name | Previous version | This version | Status |
---|---|---|---|
MILLER_SIZE | Integer(value = 7898) | Integer(value = 7898) | OK |
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Name | Previous version | This version | Status |
---|---|---|---|
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 |
LLG | SAD_LLG(value = -693.3) | SAD_LLG(value = -693.3) | OK |
ATOMS_COUNT | Integer(value = 3) | Integer(value = 3) | OK |
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-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 7, failures: 3, unknowns: 0, disabled: 0 sections, 0 tests
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ERROR: incorrect resultsJump to output, comparison, summary or Overview of tests
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Sections:
Name | Previous version | This version | Status |
---|---|---|---|
MILLER_SIZE | Integer(value = 32226) | Integer(value = 32226) | OK |
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Name | Previous version | This version | Status |
---|---|---|---|
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 |
LLG | SAD_LLG(value = -1208.3) | SAD_LLG(value = -1208.3) | OK |
ATOMS_COUNT | Integer(value = 2) | Integer(value = 2) | OK |
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-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 4, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
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OKJump to output, comparison, summary or Overview of tests
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Sections:
Name | Previous version | This version | Status |
---|---|---|---|
MILLER_SIZE | Integer(value = 32226) | Integer(value = 32226) | OK |
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Name | Previous version | This version | Status |
---|---|---|---|
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 |
LLG | SAD_LLG(value = -1208.3) | SAD_LLG(value = -1208.3) | OK |
ATOMS_COUNT | Integer(value = 2) | Integer(value = 2) | OK |
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-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 4, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
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OKJump to output, comparison, summary or Overview of tests
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Sections:
Name | Previous version | This version | Status | ||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
UNIT_CELL |
|
|
OK |
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Name | Previous version | This version | Status | ||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
SOLUTION_ANNOTATIONS |
|
|
OK | ||||||||||||||||||||||||||||||||||||
BFACTOR |
|
|
OK | ||||||||||||||||||||||||||||||||||||
SOLUTIONS |
|
|
OK | ||||||||||||||||||||||||||||||||||||
SOLUTION_COUNT | Integer(value = 9) | Integer(value = 9) | OK |
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Name | Previous version | This version | Status | ||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
SOLUTION_SCORES |
|
|
OK |
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Name | Previous version | This version | Status | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
VRMS_RMS |
|
|
OK | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
VRMS_ENSEMBLE |
|
|
OK |
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Back to test
-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
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OKJump to output, comparison, summary or Overview of tests
Back to test
Sections:
Name | Previous version | This version | Status | ||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
UNIT_CELL |
|
|
OK |
Back to comparisons
Name | Previous version | This version | Status | ||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
SOLUTION_ANNOTATIONS |
|
|
OK | ||||||||||||||||||||||||||||||||||||
BFACTOR |
|
|
OK | ||||||||||||||||||||||||||||||||||||
SOLUTIONS |
|
|
OK | ||||||||||||||||||||||||||||||||||||
SOLUTION_COUNT | Integer(value = 9) | Integer(value = 9) | OK |
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Name | Previous version | This version | Status | ||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
SOLUTION_SCORES |
|
|
OK |
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Name | Previous version | This version | Status | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
VRMS_RMS |
|
|
OK | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
VRMS_ENSEMBLE |
|
|
OK |
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Back to test
-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
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OKJump to output, comparison, summary or Overview of tests
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Sections:
Name | Previous version | This version | Status | ||
---|---|---|---|---|---|
F_ELEM |
|
|
OK | ||
F_PRIME |
|
|
OK | ||
F_DOUBLEPRIME |
|
|
OK |
Back to comparisons
Name | Previous version | This version | Status |
---|---|---|---|
MILLER_SIZE | Integer(value = 10038) | Integer(value = 10038) | OK |
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Name | Previous version | This version | Status |
---|---|---|---|
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 = ( 0.00653, 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 ) ) |
OK |
LLG | SAD_LLG(value = -1181.7) | SAD_LLG(value = -1181.7) | OK |
ATOMS_COUNT | Integer(value = 15) | Integer(value = 15) | OK |
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-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
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OKJump to output, comparison, summary or Overview of tests
Back to test
Sections:
Name | Previous version | This version | Status | ||
---|---|---|---|---|---|
F_ELEM |
|
|
OK | ||
F_PRIME |
|
|
OK | ||
F_DOUBLEPRIME |
|
|
OK |
Back to comparisons
Name | Previous version | This version | Status |
---|---|---|---|
MILLER_SIZE | Integer(value = 10038) | Integer(value = 10038) | OK |
Back to comparisons
Name | Previous version | This version | Status |
---|---|---|---|
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 |
LLG | SAD_LLG(value = -1181.7) | SAD_LLG(value = -1181.7) | OK |
ATOMS_COUNT | Integer(value = 15) | Integer(value = 15) | OK |
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Back to test
-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
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BFACTOR |
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OK | ||||
SOLUTIONS |
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OK | ||||
SOLUTION_COUNT | Integer(value = 1) | Integer(value = 1) | OK |
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Name | Previous version | This version | Status | ||
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SOLUTION_SCORES |
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OK |
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Name | Previous version | This version | Status | ||||||||
---|---|---|---|---|---|---|---|---|---|---|---|
VRMS_RMS |
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OK | ||||||||
VRMS_ENSEMBLE |
|
|
OK |
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-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 1 tests
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SOLUTIONS |
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SOLUTION_COUNT | Integer(value = 1) | Integer(value = 1) | OK |
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Name | Previous version | This version | Status | ||
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SOLUTION_SCORES |
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OK |
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Name | Previous version | This version | Status | ||||||||
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VRMS_RMS |
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VRMS_ENSEMBLE |
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OK |
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-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 1 tests
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Name | Previous version | This version | Status | ||||||||||||
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BFACTOR |
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OK | ||||
SOLUTIONS |
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OK | ||||
SOLUTION_COUNT | Integer(value = 1) | Integer(value = 1) | OK |
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Name | Previous version | This version | Status | ||
---|---|---|---|---|---|
SOLUTION_SCORES |
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|
OK |
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REPORT DISABLED
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Back to test
-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 6, failures: 0, unknowns: 0, disabled: 1 sections, 0 tests
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Name | Previous version | This version | Status | ||||||||||||
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UNIT_CELL |
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Name | Previous version | This version | Status | ||||
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OK | ||||
BFACTOR |
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OK | ||||
SOLUTIONS |
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OK | ||||
SOLUTION_COUNT | Integer(value = 1) | Integer(value = 1) | OK |
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Name | Previous version | This version | Status | ||
---|---|---|---|---|---|
SOLUTION_SCORES |
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OK |
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REPORT DISABLED
Back to comparisons
Back to test
-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 6, failures: 0, unknowns: 0, disabled: 1 sections, 0 tests
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OKJump to output, comparison, summary or Overview of tests
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Sections:
Name | Previous version | This version | Status | ||
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SOLUTION_Z_SCORES |
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OK | ||
SOLUTIONS |
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OK | ||
SOLUTION_SCORES |
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OK | ||
SOLUTION_ANNOTATION | Text(value = ) | Text(value = ) | OK | ||
SOLUTION_COUNT | Integer(value = 1) | Integer(value = 1) | OK |
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Name | Previous version | This version | Status | ||||||||||||
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UNIT_CELL |
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OK |
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-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 6, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
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Sections:
Name | Previous version | This version | Status | ||
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SOLUTION_Z_SCORES |
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OK | ||
SOLUTIONS |
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SOLUTION_SCORES |
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OK | ||
SOLUTION_ANNOTATION | Text(value = ) | Text(value = ) | OK | ||
SOLUTION_COUNT | Integer(value = 1) | Integer(value = 1) | OK |
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Name | Previous version | This version | Status | ||||||||||||
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UNIT_CELL |
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OK |
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-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 6, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
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Name | Previous version | This version | Status | ||||||||||||
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Name | Previous version | This version | Status | ||||||
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SOLUTION_ANNOTATIONS |
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BFACTOR |
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OK | ||||||
SOLUTIONS |
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OK | ||||||
SOLUTION_COUNT | Integer(value = 1) | Integer(value = 1) | OK |
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Name | Previous version | This version | Status | ||
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SOLUTION_SCORES |
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Name | Previous version | This version | Status | ||||||||||
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VRMS_RMS |
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OK | ||||||||||
VRMS_ENSEMBLE |
|
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OK |
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-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
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Sections:
Name | Previous version | This version | Status | ||||||||||||
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UNIT_CELL |
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Name | Previous version | This version | Status | ||||||
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SOLUTION_ANNOTATIONS |
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OK | ||||||
BFACTOR |
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OK | ||||||
SOLUTIONS |
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OK | ||||||
SOLUTION_COUNT | Integer(value = 1) | Integer(value = 1) | OK |
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Name | Previous version | This version | Status | ||
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SOLUTION_SCORES |
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Name | Previous version | This version | Status | ||||||||||
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VRMS_ENSEMBLE |
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-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
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Sections:
Name | Previous version | This version | Status | ||||||||||||||
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SOLUTION_Z_SCORES |
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SOLUTIONS |
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SOLUTION_SCORES |
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OK | ||||||||||||||
SOLUTION_ANNOTATION | Text(value = ) | Text(value = ) | OK | ||||||||||||||
SOLUTION_COUNT | Integer(value = 7) | Integer(value = 7) | OK |
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Name | Previous version | This version | Status | ||||||||||||
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UNIT_CELL |
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OK |
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-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 6, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
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Sections:
Name | Previous version | This version | Status | ||||||||||||||
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SOLUTION_Z_SCORES |
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SOLUTIONS |
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OK | ||||||||||||||
SOLUTION_SCORES |
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OK | ||||||||||||||
SOLUTION_ANNOTATION | Text(value = ) | Text(value = ) | OK | ||||||||||||||
SOLUTION_COUNT | Integer(value = 7) | Integer(value = 7) | OK |
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Name | Previous version | This version | Status | ||||||||||||
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UNIT_CELL |
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OK |
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-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 6, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
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Sections:
Name | Previous version | This version | Status | ||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
UNIT_CELL |
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|
OK |
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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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Name | Previous version | This version | Status | ||||||
---|---|---|---|---|---|---|---|---|---|
WILSON_B | WilsonB(value = 15.915895) | WilsonB(value = 15.915895) | OK | ||||||
PRINCIPAL_COMPONENTS |
|
|
OK | ||||||
WILSON_K | WilsonK(value = 0.04969) | WilsonK(value = 0.04969) | OK |
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-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
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Sections:
Name | Previous version | This version | Status | ||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
UNIT_CELL |
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OK |
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Name | Previous version | This version | Status |
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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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Name | Previous version | This version | Status | ||||||
---|---|---|---|---|---|---|---|---|---|
WILSON_B | WilsonB(value = 15.915895) | WilsonB(value = 15.915900) | OK | ||||||
PRINCIPAL_COMPONENTS |
|
|
OK | ||||||
WILSON_K | WilsonK(value = 0.04969) | WilsonK(value = 0.04969) | OK |
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-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
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Sections:
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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-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 1, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
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Sections:
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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-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 1, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
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OKJump to output, traceback or message
Temporary folder: /tmp/tmp2_0hsvia # Running test with phaser python interface using crash-safe mode # Temporary folder contents: /tmp/tmp2_0hsvia: tmpnzz5x2jq.out.pickle tmp911ndt5d.in.pickle Cleaning up temporary folder...done
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Traceback (most recent call last): File "/home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/test_runner.py", line 1048, in run_multiple_tests resfilesuffix = params.suffix File "/home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/test_runner.py", line 181, in run_test_and_compare resfilesuffix = resfilesuffix, File "/home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/test_runner.py", line 116, in execute_test resfilesuffix = resfilesuffix, File "/home/phaserbuilder/PhaserNightlyBuildPy3/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 processJump to output, comparison, summary or Overview of tests
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Sections:
Name | Previous version | This version | Status | ||||
---|---|---|---|---|---|---|---|
F_ELEM |
|
|
OK | ||||
F_PRIME |
|
|
OK | ||||
F_DOUBLEPRIME |
|
|
OK |
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Name | Previous version | This version | Status |
---|---|---|---|
MILLER_SIZE | Integer(value = 7898) | Integer(value = 7898) | OK |
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Name | Previous version | This version | Status |
---|---|---|---|
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 |
LLG | SAD_LLG(value = -716.8) | SAD_LLG(value = -716.8) | OK |
ATOMS_COUNT | Integer(value = 5) | Integer(value = 5) | OK |
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-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
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OKJump to output, comparison, summary or Overview of tests
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Sections:
Name | Previous version | This version | Status | ||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
UNIT_CELL |
|
|
OK |
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Name | Previous version | This version | Status | ||||||||
---|---|---|---|---|---|---|---|---|---|---|---|
SOLUTION_ANNOTATIONS |
|
|
OK | ||||||||
BFACTOR |
|
|
OK | ||||||||
SOLUTIONS |
|
|
OK | ||||||||
SOLUTION_COUNT | Integer(value = 2) | Integer(value = 2) | OK |
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Name | Previous version | This version | Status | ||||
---|---|---|---|---|---|---|---|
SOLUTION_SCORES |
|
|
OK | ||||
SOLUTION_Z_SCORES |
|
|
OK |
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-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
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OKJump to output, comparison, summary or Overview of tests
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Sections:
Name | Previous version | This version | Status | ||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
UNIT_CELL |
|
|
OK |
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Name | Previous version | This version | Status | ||||||||
---|---|---|---|---|---|---|---|---|---|---|---|
SOLUTION_ANNOTATIONS |
|
|
OK | ||||||||
BFACTOR |
|
|
OK | ||||||||
SOLUTIONS |
|
|
OK | ||||||||
SOLUTION_COUNT | Integer(value = 2) | Integer(value = 2) | OK |
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Name | Previous version | This version | Status | ||||
---|---|---|---|---|---|---|---|
SOLUTION_SCORES |
|
|
OK | ||||
SOLUTION_Z_SCORES |
|
|
OK |
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-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
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OKJump to output, comparison, summary or Overview of tests
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Sections:
Name | Previous version | This version | Status |
---|---|---|---|
MILLER_SIZE | Integer(value = 32226) | Integer(value = 32226) | OK |
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Name | Previous version | This version | Status |
---|---|---|---|
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 |
LLG | SAD_LLG(value = -4780.8) | SAD_LLG(value = -4780.8) | OK |
ATOMS_COUNT | Integer(value = 111) | Integer(value = 111) | OK |
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-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 4, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
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OKJump to output, comparison, summary or Overview of tests
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Sections:
Name | Previous version | This version | Status |
---|---|---|---|
MILLER_SIZE | Integer(value = 32226) | Integer(value = 32226) | OK |
Back to comparisons
Name | Previous version | This version | Status |
---|---|---|---|
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 = ( 0.90750, 0.39990, 0.35130 ), occ = 3.720, uiso = 0.0680 ), Atom S( coords = ( 0.57180, 0.52130, 0.48640 ), occ = 0.930, uiso = 0.0822 ), Atom N( coords = ( 0.08920, 0.53630, 0.28850 ), occ = 2.450, uiso = 0.0553 ), Atom N( coords = ( 0.04380, 0.53590, 0.37820 ), occ = 0.810, uiso = 0.0280 ), Atom N( coords = ( 0.04130, 0.39440, 0.23910 ), occ = 0.580, uiso = 0.0365 ), Atom N( coords = ( 0.24890, 0.52680, 0.36760 ), occ = 1.710, uiso = 0.0700 ), Atom N( coords = ( 0.26890, 0.65350, 0.51440 ), occ = 1.140, uiso = 0.0456 ), Atom N( coords = ( 0.20160, 0.48690, 0.68310 ), occ = 1.410, uiso = 0.0664 ), Atom N( coords = ( 0.22030, 0.59100, 0.42790 ), occ = 1.240, uiso = 0.0521 ), Atom N( coords = ( 0.11370, 0.53080, 0.09290 ), occ = 0.990, uiso = 0.0567 ), Atom N( coords = ( 0.26020, 0.64770, 0.18330 ), occ = 0.730, uiso = 0.0195 ), Atom N( coords = ( 0.26100, 0.67470, 0.45190 ), occ = 1.400, uiso = 0.0659 ), Atom N( coords = ( 0.12840, 0.56520, 0.68380 ), occ = 1.580, uiso = 0.0874 ), Atom N( coords = ( 0.16010, 0.56790, 0.47500 ), occ = 0.830, uiso = 0.0222 ), Atom N( coords = ( 0.07410, 0.51920, 0.40420 ), occ = 1.400, uiso = 0.0623 ), Atom N( coords = ( 0.23030, 0.60390, 0.49200 ), occ = 1.040, uiso = 0.0479 ), Atom N( coords = ( 0.15650, 0.52800, 0.66210 ), occ = 1.050, uiso = 0.0538 ), Atom N( coords = ( 0.08170, 0.46030, 0.36100 ), occ = 1.290, uiso = 0.0660 ), Atom N( coords = ( 0.01410, 0.50600, 0.26070 ), occ = 1.580, uiso = 0.0880 ), Atom N( coords = ( 0.04930, 0.47940, 0.34270 ), occ = 1.720, uiso = 0.0946 ), Atom N( coords = ( -0.00420, 0.44810, 0.28090 ), occ = 0.470, uiso = 0.0304 ), Atom N( coords = ( 0.16040, 0.55190, 0.41920 ), occ = 0.930, uiso = 0.0564 ), Atom N( coords = ( 0.01530, 0.53450, 0.43750 ), occ = 1.420, uiso = 0.0711 ), Atom N( coords = ( 0.09820, 0.48830, 0.70890 ), occ = 1.790, uiso = 0.1077 ), Atom N( coords = ( 0.16410, 0.50160, 0.62370 ), occ = 1.510, uiso = 0.0699 ), Atom N( coords = ( 0.17900, 0.54260, 0.37270 ), occ = 0.900, uiso = 0.0586 ), Atom N( coords = ( 0.01120, 0.52860, 0.24440 ), occ = 0.450, uiso = 0.0090 ), Atom N( coords = ( 0.31770, 0.64240, 0.44110 ), occ = 0.630, uiso = 0.0237 ), Atom N( coords = ( 0.04660, 0.39260, 0.45910 ), occ = 0.720, uiso = 0.0420 ), Atom N( coords = ( 0.13210, 0.55280, 0.43340 ), occ = 1.080, uiso = 0.0514 ), Atom N( coords = ( 0.02890, 0.44290, 0.38290 ), occ = 1.740, uiso = 0.1082 ), Atom N( coords = ( 0.22600, 0.53610, 0.85040 ), occ = 0.850, uiso = 0.0396 ), Atom N( coords = ( 0.08860, 0.43640, 0.28730 ), occ = 0.360, uiso = 0.0013 ), Atom N( coords = ( 0.31080, 0.62750, 0.79440 ), occ = 1.070, uiso = 0.0464 ), Atom N( coords = ( 0.00910, 0.36880, 0.23140 ), occ = 0.640, uiso = 0.0363 ), Atom N( coords = ( 0.27970, 0.62390, 0.85480 ), occ = 0.890, uiso = 0.0395 ), Atom N( coords = ( 0.08290, 0.44820, 0.64460 ), occ = 1.490, uiso = 0.0812 ), Atom N( coords = ( 0.00400, 0.55700, 0.99250 ), occ = 0.800, uiso = 0.0422 ), Atom N( coords = ( 0.12490, 0.60580, 0.39050 ), occ = 1.470, uiso = 0.0793 ), Atom N( coords = ( 0.06050, 0.44010, 0.29180 ), occ = 0.860, uiso = 0.0509 ), Atom N( coords = ( 0.01310, 0.48490, 0.40450 ), occ = 0.710, uiso = 0.0441 ), Atom N( coords = ( 0.06160, 0.37500, 0.19760 ), occ = 0.850, uiso = 0.0570 ), Atom N( coords = ( 0.03530, 0.63190, -0.00200 ), occ = 1.270, uiso = 0.0928 ), Atom N( coords = ( 0.09030, 0.50110, 0.64110 ), occ = 1.020, uiso = 0.0736 ), Atom N( coords = ( 0.27560, 0.56760, 0.82750 ), occ = 0.730, uiso = 0.0308 ), Atom N( coords = ( 0.06550, 0.47590, 0.12560 ), occ = 1.230, uiso = 0.0780 ), Atom N( coords = ( 0.30360, 0.68830, 0.82630 ), occ = 1.810, uiso = 0.0770 ), Atom N( coords = ( 0.14530, 0.47140, 0.69360 ), occ = 0.960, uiso = 0.0643 ), Atom N( coords = ( 0.02460, 0.30680, 0.21960 ), occ = 1.440, uiso = 0.0930 ), Atom N( coords = ( 0.12670, 0.54630, 0.61100 ), occ = 1.110, uiso = 0.0776 ), Atom N( coords = ( 0.00870, 0.57420, 0.62810 ), occ = 0.590, uiso = 0.0457 ), Atom N( coords = ( 0.26740, 0.67770, 0.31490 ), occ = 1.430, uiso = 0.1059 ), Atom N( coords = ( 0.28580, 0.62070, 0.45630 ), occ = 1.040, uiso = 0.0529 ), Atom N( coords = ( 0.19020, 0.72460, 0.96000 ), occ = 1.170, uiso = 0.0865 ), Atom N( coords = ( 0.02200, 0.57520, 0.16160 ), occ = 1.250, uiso = 0.1014 ), Atom N( coords = ( 0.05880, 0.57860, 0.20060 ), occ = 0.370, uiso = 0.0033 ), Atom N( coords = ( 0.18950, 0.61480, 0.41600 ), occ = 0.960, uiso = 0.0448 ), Atom N( coords = ( 0.23210, 0.47790, 0.61570 ), occ = 0.720, uiso = 0.0462 ), Atom N( coords = ( -0.00030, 0.40290, 0.20170 ), occ = 0.840, uiso = 0.0448 ), Atom N( coords = ( 0.22040, 0.76240, 0.99320 ), occ = 1.190, uiso = 0.0709 ), Atom N( coords = ( 0.13780, 0.43620, 0.69780 ), occ = 0.790, uiso = 0.0626 ), Atom N( coords = ( 0.09000, 0.62070, 0.42890 ), occ = 0.510, uiso = 0.0181 ), Atom N( coords = ( 0.18970, 0.63570, 0.51690 ), occ = 0.990, uiso = 0.0670 ), Atom N( coords = ( 0.09670, 0.35510, 0.43010 ), occ = 1.570, uiso = 0.0978 ), Atom N( coords = ( 0.15030, 0.54230, 0.39010 ), occ = 0.850, uiso = 0.0438 ), Atom N( coords = ( 0.21300, 0.60180, 0.74020 ), occ = 0.670, uiso = 0.0244 ), Atom N( coords = ( 0.31000, 0.65090, 0.41330 ), occ = 0.510, uiso = 0.0220 ), Atom N( coords = ( 0.06910, 0.59020, 0.66790 ), occ = 0.710, uiso = 0.0431 ), Atom N( coords = ( 0.14210, 0.78010, 0.97870 ), occ = 0.770, uiso = 0.0640 ), Atom N( coords = ( 0.20940, 0.58800, 0.69280 ), occ = 0.570, uiso = 0.0246 ), Atom N( coords = ( 0.01180, 0.34310, 0.49910 ), occ = 1.110, uiso = 0.0747 ), Atom N( coords = ( 0.15830, 0.40260, 0.67450 ), occ = 1.170, uiso = 0.0760 ), Atom N( coords = ( 0.21810, 0.74890, 0.96860 ), occ = 0.640, uiso = 0.0467 ), Atom N( coords = ( 0.21800, 0.64760, 0.78120 ), occ = 0.970, uiso = 0.0503 ), Atom N( coords = ( 0.18800, 0.74860, 0.90000 ), occ = 1.190, uiso = 0.0787 ), Atom N( coords = ( 0.20760, 0.52930, 0.50650 ), occ = 0.550, uiso = 0.0187 ), Atom N( coords = ( 0.17330, 0.65460, 0.93230 ), occ = 0.590, uiso = 0.0472 ), Atom N( coords = ( 0.26000, 0.72120, 0.93430 ), occ = 0.700, uiso = 0.0381 ), Atom N( coords = ( 0.18940, 0.40910, 0.61020 ), occ = 1.090, uiso = 0.0580 ), Atom N( coords = ( 0.02050, 0.33520, 0.39860 ), occ = 1.020, uiso = 0.0589 ), Atom N( coords = ( 0.13660, 0.62940, 0.45940 ), occ = 0.890, uiso = 0.0496 ), Atom N( coords = ( 0.28290, 0.65980, 0.36500 ), occ = 1.000, uiso = 0.0543 ), Atom N( coords = ( 0.24390, 0.51520, 0.61690 ), occ = 1.030, uiso = 0.0737 ), 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 |
LLG | SAD_LLG(value = -4780.8) | SAD_LLG(value = -4780.8) | OK |
ATOMS_COUNT | Integer(value = 111) | Integer(value = 111) | OK |
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-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 4, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
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Name | Previous version | This version | Status | ||||||||||||
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UNIT_CELL |
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SOLUTION_ANNOTATIONS |
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OK | ||||
BFACTOR |
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OK | ||||
SOLUTIONS |
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OK | ||||
SOLUTION_COUNT | Integer(value = 1) | Integer(value = 1) | OK |
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Name | Previous version | This version | Status | ||
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SOLUTION_SCORES |
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OK |
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Name | Previous version | This version | Status | ||||||
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VRMS_RMS |
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OK | ||||||
VRMS_ENSEMBLE |
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OK |
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-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
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Sections:
Name | Previous version | This version | Status | ||||||||||||
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UNIT_CELL |
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OK |
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Name | Previous version | This version | Status | ||||
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SOLUTION_ANNOTATIONS |
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OK | ||||
BFACTOR |
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OK | ||||
SOLUTIONS |
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OK | ||||
SOLUTION_COUNT | Integer(value = 1) | Integer(value = 1) | OK |
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Name | Previous version | This version | Status | ||
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SOLUTION_SCORES |
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OK |
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Name | Previous version | This version | Status | ||||||
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VRMS_RMS |
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OK | ||||||
VRMS_ENSEMBLE |
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OK |
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-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
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Sections:
Name | Previous version | This version | Status | ||||||||||||
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UNIT_CELL |
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OK |
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Name | Previous version | This version | Status |
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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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Name | Previous version | This version | Status | ||||||
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WILSON_B | WilsonB(value = 57.301885) | WilsonB(value = 57.301885) | OK | ||||||
PRINCIPAL_COMPONENTS |
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OK | ||||||
WILSON_K | WilsonK(value = 20.97425) | WilsonK(value = 20.97425) | OK |
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-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
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Sections:
Name | Previous version | This version | Status | ||||||||||||
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UNIT_CELL |
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OK |
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Name | Previous version | This version | Status |
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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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Name | Previous version | This version | Status | ||||||
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WILSON_B | WilsonB(value = 57.301885) | WilsonB(value = 57.301900) | OK | ||||||
PRINCIPAL_COMPONENTS |
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OK | ||||||
WILSON_K | WilsonK(value = 20.97425) | WilsonK(value = 20.97420) | OK |
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Back to test
-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
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Sections:
Name | Previous version | This version | Status | ||||||
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GYRE_LLG_SCORES |
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OK |
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Name | Previous version | This version | Status | ||||||||||||
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GYRATION_0 |
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OK | ||||||||||||
GYRATION_5 |
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OK | ||||||||||||
GYRATION_4 |
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OK | ||||||||||||
GYRATION_3 |
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OK | ||||||||||||
GYRATION_2 |
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OK | ||||||||||||
GYRATION_1 |
|
|
OK |
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-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
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OKJump to output, traceback or message
Temporary folder: /tmp/tmpq0md78gx # Running test using phaser executable # Selecting phaser executable... Selected: "/home/phaserbuilder/PhaserNightlyBuildPy3/Current/build/bin/phenix.phaser" Input: MODE GYRE JOBS 7 HKLIN "/home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/data/regression/beta_blip_P3221.mtz" LABIN F=Fobs SIGF=Sigma ENSEMBLE beta PDBFILE "/home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/data/regression/beta.pdb" IDENTITY 1.0 ENSEMBLE blip PDBFILE "/home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/data/regression/blip.pdb" IDENTITY 1.0 ENSEMBLE betablip_phaser PDBFILE "/home/phaserbuilder/PhaserNightlyBuildPy3/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 "/home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/data/regression/beta.seq" NUM 1 COMPOSITION PROTEIN SEQ "/home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/data/regression/blip.seq" NUM 1 RESOLUTION 6.59489 ROOT /tmp/tmpq0md78gx/PHASER Executing input...########################################################################################## ########################################################################################## ########################################################################################## ### CCP4 PROGRAM SUITE: Phaser 2.8.3 ### ########################################################################################## User: (unknown) Run time: Tue Jul 13 04:31:37 2021 Version: 2.8.3 Release Date: Tue Jul 13 04:10:07 2021 (git 7506, 7cf6076... ) 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 $$ MODE GYRE JOBS 7 HKLIN"/home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/data/regression/beta_blip_P3221.mtz" LABIN F=Fobs SIGF=Sigma ENSEMBLE beta PDBFILE & "/home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/data/regression/beta.pdb" IDENTITY 1.0 ENSEMBLE blip PDBFILE & "/home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/data/regression/blip.pdb" IDENTITY 1.0 ENSEMBLE betablip_phaser PDBFILE & "/home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/data/regression/beta-blip_phaser.1.pdb" & IDENTITY 1.0 SOLU SET SOLU TRIAL ENSEMBLE betablip_phaser EULER 0.833 1.199 0.815 RF 57.8 RFZ 6.09 SOLU TRIAL ENSEMBLE betablip_phaser EULER 87.630 40.481 265.655 RF 44.3 RFZ 4.30 SOLU TRIAL ENSEMBLE betablip_phaser EULER 104.861 13.171 262.074 RF 42.4 RFZ 4.16 COMPOSITION PROTEIN SEQ & "/home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/data/regression/beta.seq" NUM 1 COMPOSITION PROTEIN SEQ & "/home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/data/regression/blip.seq" NUM 1 RESOLUTION 6.59489 ROOT /tmp/tmpq0md78gx/PHASER $$ CPU Time: 0 days 0 hrs 0 mins 0.00 secs ( 0.00 secs) Finished: Tue Jul 13 04:31:37 2021 ****************************************************************************************** *** Phaser Module: READ DATA FROM MTZ FILE 2.8.3 *** ****************************************************************************************** Read from Mtz File ------------------ Data read from mtz file: /home/phaserbuilder/PhaserNightlyBuildPy3/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: Tue Jul 13 04:31:37 2021 ****************************************************************************************** *** 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 0.9212 -0.3891 -0.0000 10.584 0.3891 0.9212 -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 0.9196 -0.3929 -0.0000 10.717 0.3929 0.9196 -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 0.9196 -0.3928 -0.0000 10.730 0.3928 0.9196 -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 0.9196 -0.3928 -0.0000 10.730 0.3928 0.9196 -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 7 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 ------------ /tmp/tmpq0md78gx/PHASER.1.pdb /tmp/tmpq0md78gx/PHASER.2.pdb /tmp/tmpq0md78gx/PHASER.3.pdb /tmp/tmpq0md78gx/PHASER.sol /tmp/tmpq0md78gx/PHASER.gyre.rlist CPU Time: 0 days 0 hrs 0 mins 4.63 secs ( 4.63 secs) Finished: Tue Jul 13 04:31:41 2021 -------------------- EXIT STATUS: SUCCESS -------------------- CPU Time: 0 days 0 hrs 0 mins 4.63 secs ( 4.63 secs) Finished: Tue Jul 13 04:31:41 2021...complete Parsing output...complete Temporary folder contents: /tmp/tmpq0md78gx: PHASER.2.pdb PHASER.sol PHASER.3.pdb PHASER.1.pdb PHASER.log PHASER.gyre.rlist Cleaning up temporary folder...done
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Traceback (most recent call last): File "/home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/test_runner.py", line 1048, in run_multiple_tests resfilesuffix = params.suffix File "/home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/test_runner.py", line 181, in run_test_and_compare resfilesuffix = resfilesuffix, File "/home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/test_runner.py", line 116, in execute_test resfilesuffix = resfilesuffix, File "/home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/test_run_engine.py", line 188, in script report = input.evaluate( input = input, result = result, prefix = prefix ) File "/home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/test_phaser_keyword.py", line 1459, in evaluate disable_tests_in = self.disable_tests_in, File "/home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/test_reporter.py", line 13, in create section = r( input = input, result = result, prefix = prefix ) File "/home/phaserbuilder/PhaserNightlyBuildPy3/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'
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ERROR: 'ResultGYRE' object has no attribute 'getDotRlist'Jump to output, comparison, summary or Overview of tests
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Sections:
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UNIT_CELL |
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OK | ||||
BFACTOR |
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OK | ||||
SOLUTIONS |
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OK | ||||
SOLUTION_COUNT | Integer(value = 1) | Integer(value = 1) | OK |
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OK |
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VRMS_ENSEMBLE |
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OK |
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-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
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BFACTOR |
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SOLUTION_COUNT | Integer(value = 1) | Integer(value = 1) | OK |
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VRMS_ENSEMBLE |
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OK |
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-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
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OKJump to output, traceback or message
Temporary folder: /tmp/tmpsc6yo6o2 # Running test with phaser python interface using crash-safe mode # Temporary folder contents: /tmp/tmpsc6yo6o2: tmpa4a6wngr.in.pickle tmpw96bmuef.out.pickle Cleaning up temporary folder...done
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Traceback (most recent call last): File "/home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/test_runner.py", line 1048, in run_multiple_tests resfilesuffix = params.suffix File "/home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/test_runner.py", line 181, in run_test_and_compare resfilesuffix = resfilesuffix, File "/home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/test_runner.py", line 116, in execute_test resfilesuffix = resfilesuffix, File "/home/phaserbuilder/PhaserNightlyBuildPy3/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 processJump to output, comparison, summary or Overview of tests
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MILLER_SIZE | Integer(value = 10038) | Integer(value = 10038) | OK |
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Name | Previous version | This version | Status |
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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 |
LLG | SAD_LLG(value = -1411.0) | SAD_LLG(value = -1411.0) | OK |
ATOMS_COUNT | Integer(value = 17) | Integer(value = 17) | OK |
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-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
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Sections:
Name | Previous version | This version | Status |
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PRUNE_FILE | Text(value = PHASER.1.pdb) | Text(value = PHASER.1.pdb) | OK |
PRUNE_FRACTION | PruneFraction(value = 0.913) | PruneFraction(value = 0.913) | OK |
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-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 3, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
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Sections:
Name | Previous version | This version | Status |
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PRUNE_FILE | Text(value = PHASER.1.pdb) | Text(value = PHASER.1.pdb) | OK |
PRUNE_FRACTION | PruneFraction(value = 0.913) | PruneFraction(value = 0.913) | OK |
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Name | Previous version | This version | Status | ||
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-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 3, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
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UNIT_CELL |
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BFACTOR |
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SOLUTIONS |
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SOLUTION_COUNT | Integer(value = 1) | Integer(value = 1) | OK |
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Name | Previous version | This version | Status | ||||||||
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VRMS_RMS |
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VRMS_ENSEMBLE |
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OK |
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-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
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UNIT_CELL |
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OK | ||||
BFACTOR |
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OK | ||||
SOLUTIONS |
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OK | ||||
SOLUTION_COUNT | Integer(value = 1) | Integer(value = 1) | OK |
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SOLUTION_SCORES |
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VRMS_RMS |
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VRMS_ENSEMBLE |
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OK |
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-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
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BFACTOR |
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OK | ||||
SOLUTIONS |
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OK | ||||
SOLUTION_COUNT | Integer(value = 1) | Integer(value = 1) | OK |
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Name | Previous version | This version | Status | ||
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SOLUTION_SCORES |
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Name | Previous version | This version | Status | ||||||||
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VRMS_RMS |
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VRMS_ENSEMBLE |
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-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
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UNIT_CELL |
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BFACTOR |
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SOLUTIONS |
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SOLUTION_COUNT | Integer(value = 1) | Integer(value = 1) | OK |
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SOLUTION_SCORES |
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VRMS_RMS |
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VRMS_ENSEMBLE |
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OK |
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-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
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Sections:
Name | Previous version | This version | Status |
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PRUNE_FILE | Text(value = PHASER.1.pdb) | Text(value = PHASER.1.pdb) | OK |
PRUNE_FRACTION | PruneFraction(value = 0.698) | PruneFraction(value = 0.698) | OK |
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Name | Previous version | This version | Status | ||
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PRUNING_SCORE |
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-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 3, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
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Sections:
Name | Previous version | This version | Status |
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PRUNE_FILE | Text(value = PHASER.1.pdb) | Text(value = PHASER.1.pdb) | OK |
PRUNE_FRACTION | PruneFraction(value = 0.698) | PruneFraction(value = 0.698) | OK |
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Name | Previous version | This version | Status | ||
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PRUNING_SCORE |
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OK |
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-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 3, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
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Sections:
Name | Previous version | This version | Status |
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MILLER_SIZE | Integer(value = 6485) | Integer(value = 6485) | OK |
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Name | Previous version | This version | Status |
---|---|---|---|
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 |
LLG | SAD_LLG(value = -563.4) | SAD_LLG(value = -563.4) | OK |
ATOMS_COUNT | Integer(value = 1) | Integer(value = 1) | OK |
Back to comparisons
Back to test
-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 4, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
Back to test
OKJump to output, comparison, summary or Overview of tests
Back to test
Sections:
Name | Previous version | This version | Status |
---|---|---|---|
MILLER_SIZE | Integer(value = 6485) | Integer(value = 6485) | OK |
Back to comparisons
Name | Previous version | This version | Status |
---|---|---|---|
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 |
LLG | SAD_LLG(value = -563.4) | SAD_LLG(value = -563.4) | OK |
ATOMS_COUNT | Integer(value = 1) | Integer(value = 1) | OK |
Back to comparisons
Back to test
-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 4, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
Back to test
OKJump to output, comparison, summary or Overview of tests
Back to test
Sections:
Name | Previous version | This version | Status | ||||
---|---|---|---|---|---|---|---|
F_ELEM |
|
|
element 0: CA different from CL | ||||
F_PRIME |
|
|
OK | ||||
F_DOUBLEPRIME |
|
|
element 0: 1.2873460054397583 outside tolerance (0.05) of 0.7028939723968506 |
Back to comparisons
Name | Previous version | This version | Status |
---|---|---|---|
MILLER_SIZE | Integer(value = 10052) | Integer(value = 10052) | OK |
Back to comparisons
Name | Previous version | This version | Status |
---|---|---|---|
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 |
LLG | SAD_LLG(value = -917.1) | SAD_LLG(value = -917.1) | OK |
ATOMS_COUNT | Integer(value = 14) | Integer(value = 14) | OK |
Back to comparisons
Back to test
-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 7, failures: 2, unknowns: 0, disabled: 0 sections, 0 tests
Back to test
ERROR: incorrect resultsJump to output, comparison, summary or Overview of tests
Back to test
Sections:
Name | Previous version | This version | Status | ||||
---|---|---|---|---|---|---|---|
F_ELEM |
|
|
element 0: CA different from CL | ||||
F_PRIME |
|
|
OK | ||||
F_DOUBLEPRIME |
|
|
element 0: 1.2873460054397583 outside tolerance (0.05) of 0.7 |
Back to comparisons
Name | Previous version | This version | Status |
---|---|---|---|
MILLER_SIZE | Integer(value = 10052) | Integer(value = 10052) | OK |
Back to comparisons
Name | Previous version | This version | Status |
---|---|---|---|
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 |
LLG | SAD_LLG(value = -917.1) | SAD_LLG(value = -917.1) | OK |
ATOMS_COUNT | Integer(value = 14) | Integer(value = 14) | OK |
Back to comparisons
Back to test
-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 7, failures: 2, unknowns: 0, disabled: 0 sections, 0 tests
Back to test
ERROR: incorrect resultsJump to output, comparison, summary or Overview of tests
Back to test
Sections:
Name | Previous version | This version | Status | ||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
UNIT_CELL |
|
|
OK |
Back to comparisons
Name | Previous version | This version | Status | ||||||
---|---|---|---|---|---|---|---|---|---|
SOLUTION_ANNOTATIONS |
|
|
OK | ||||||
BFACTOR |
|
|
OK | ||||||
SOLUTIONS |
|
|
OK | ||||||
SOLUTION_COUNT | Integer(value = 1) | Integer(value = 1) | OK |
Back to comparisons
Name | Previous version | This version | Status | ||
---|---|---|---|---|---|
SOLUTION_SCORES |
|
|
OK |
Back to comparisons
Name | Previous version | This version | Status | ||||||
---|---|---|---|---|---|---|---|---|---|
VRMS_RMS |
|
|
OK | ||||||
VRMS_ENSEMBLE |
|
|
OK |
Back to comparisons
Back to test
-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
Back to test
OKJump to output, comparison, summary or Overview of tests
Back to test
Sections:
Name | Previous version | This version | Status | ||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
UNIT_CELL |
|
|
OK |
Back to comparisons
Name | Previous version | This version | Status | ||||||
---|---|---|---|---|---|---|---|---|---|
SOLUTION_ANNOTATIONS |
|
|
OK | ||||||
BFACTOR |
|
|
OK | ||||||
SOLUTIONS |
|
|
OK | ||||||
SOLUTION_COUNT | Integer(value = 1) | Integer(value = 1) | OK |
Back to comparisons
Name | Previous version | This version | Status | ||
---|---|---|---|---|---|
SOLUTION_SCORES |
|
|
OK |
Back to comparisons
Name | Previous version | This version | Status | ||||||
---|---|---|---|---|---|---|---|---|---|
VRMS_RMS |
|
|
OK | ||||||
VRMS_ENSEMBLE |
|
|
OK |
Back to comparisons
Back to test
-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
Back to test
OKJump to output, comparison, summary or Overview of tests
Back to test
Sections:
Name | Previous version | This version | Status | ||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
UNIT_CELL |
|
|
OK |
Back to comparisons
Name | Previous version | This version | Status | ||||
---|---|---|---|---|---|---|---|
SOLUTION_ANNOTATIONS |
|
|
OK | ||||
BFACTOR |
|
|
OK | ||||
SOLUTIONS |
|
|
OK | ||||
SOLUTION_COUNT | Integer(value = 1) | Integer(value = 1) | OK |
Back to comparisons
Name | Previous version | This version | Status | ||
---|---|---|---|---|---|
SOLUTION_SCORES |
|
|
OK |
Back to comparisons
Name | Previous version | This version | Status | ||||||||
---|---|---|---|---|---|---|---|---|---|---|---|
VRMS_RMS |
|
|
OK | ||||||||
VRMS_ENSEMBLE |
|
|
OK |
Back to comparisons
Back to test
-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
Back to test
OKJump to output, comparison, summary or Overview of tests
Back to test
Sections:
Name | Previous version | This version | Status | ||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
UNIT_CELL |
|
|
OK |
Back to comparisons
Name | Previous version | This version | Status | ||||
---|---|---|---|---|---|---|---|
SOLUTION_ANNOTATIONS |
|
|
OK | ||||
BFACTOR |
|
|
OK | ||||
SOLUTIONS |
|
|
OK | ||||
SOLUTION_COUNT | Integer(value = 1) | Integer(value = 1) | OK |
Back to comparisons
Name | Previous version | This version | Status | ||
---|---|---|---|---|---|
SOLUTION_SCORES |
|
|
OK |
Back to comparisons
Name | Previous version | This version | Status | ||||||||
---|---|---|---|---|---|---|---|---|---|---|---|
VRMS_RMS |
|
|
OK | ||||||||
VRMS_ENSEMBLE |
|
|
OK |
Back to comparisons
Back to test
-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
Back to test
OKJump to output, comparison, summary or Overview of tests
Back to test
Sections:
Name | Previous version | This version | Status | ||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
SOLUTION_Z_SCORES |
|
|
OK | ||||||||||||||
SOLUTIONS |
|
|
OK | ||||||||||||||
SOLUTION_SCORES |
|
|
OK | ||||||||||||||
SOLUTION_ANNOTATION | Text(value = ) | Text(value = ) | OK | ||||||||||||||
SOLUTION_COUNT | Integer(value = 7) | Integer(value = 7) | OK |
Back to comparisons
Name | Previous version | This version | Status | ||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
UNIT_CELL |
|
|
OK |
Back to comparisons
Back to test
-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 6, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
Back to test
OKJump to output, comparison, summary or Overview of tests
Back to test
Sections:
Name | Previous version | This version | Status | ||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
SOLUTION_Z_SCORES |
|
|
OK | ||||||||||||||
SOLUTIONS |
|
|
OK | ||||||||||||||
SOLUTION_SCORES |
|
|
OK | ||||||||||||||
SOLUTION_ANNOTATION | Text(value = ) | Text(value = ) | OK | ||||||||||||||
SOLUTION_COUNT | Integer(value = 7) | Integer(value = 7) | OK |
Back to comparisons
Name | Previous version | This version | Status | ||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
UNIT_CELL |
|
|
OK |
Back to comparisons
Back to test
-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 6, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
Back to test
OKJump to output, comparison, summary or Overview of tests
Back to test
Sections:
Name | Previous version | This version | Status | ||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
UNIT_CELL |
|
|
OK |
Back to comparisons
Name | Previous version | This version | Status | ||||||
---|---|---|---|---|---|---|---|---|---|
SOLUTION_ANNOTATIONS |
|
|
OK | ||||||
BFACTOR |
|
|
OK | ||||||
SOLUTIONS |
|
|
OK | ||||||
SOLUTION_COUNT | Integer(value = 1) | Integer(value = 1) | OK |
Back to comparisons
Name | Previous version | This version | Status | ||
---|---|---|---|---|---|
SOLUTION_SCORES |
|
|
OK |
Back to comparisons
Name | Previous version | This version | Status | ||||||
---|---|---|---|---|---|---|---|---|---|
VRMS_RMS |
|
|
OK | ||||||
VRMS_ENSEMBLE |
|
|
OK |
Back to comparisons
Back to test
-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
Back to test
OKJump to output, comparison, summary or Overview of tests
Back to test
Sections:
Name | Previous version | This version | Status | ||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
UNIT_CELL |
|
|
OK |
Back to comparisons
Name | Previous version | This version | Status | ||||||
---|---|---|---|---|---|---|---|---|---|
SOLUTION_ANNOTATIONS |
|
|
OK | ||||||
BFACTOR |
|
|
OK | ||||||
SOLUTIONS |
|
|
OK | ||||||
SOLUTION_COUNT | Integer(value = 1) | Integer(value = 1) | OK |
Back to comparisons
Name | Previous version | This version | Status | ||
---|---|---|---|---|---|
SOLUTION_SCORES |
|
|
OK |
Back to comparisons
Name | Previous version | This version | Status | ||||||
---|---|---|---|---|---|---|---|---|---|
VRMS_RMS |
|
|
OK | ||||||
VRMS_ENSEMBLE |
|
|
OK |
Back to comparisons
Back to test
-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
Back to test
OKJump to output, comparison, summary or Overview of tests
Back to test
Sections:
Name | Previous version | This version | Status | ||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
UNIT_CELL |
|
|
OK |
Back to comparisons
Name | Previous version | This version | Status | |||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
BFACTOR |
|
|
unequal number of elements | |||||||||||||||||||||||||||
SOLUTIONS |
|
|
unequal number of elements | |||||||||||||||||||||||||||
SOLUTION_COUNT | Integer(value = 3) | Integer(value = 1) | 3 different from 1 |
Back to comparisons
Name | Previous version | This version | Status | ||||
---|---|---|---|---|---|---|---|
SOLUTION_SCORES |
|
|
unequal number of elements |
Back to comparisons
Name | Previous version | This version | Status | ||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
VRMS_RMS |
|
|
unequal number of elements | ||||||||||||||||||||
VRMS_ENSEMBLE |
|
|
unequal number of elements |
Back to comparisons
Back to test
-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 7, failures: 6, unknowns: 0, disabled: 0 sections, 1 tests
Back to test
ERROR: incorrect resultsJump to output, comparison, summary or Overview of tests
Back to test
Sections:
Name | Previous version | This version | Status | ||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
UNIT_CELL |
|
|
OK |
Back to comparisons
Name | Previous version | This version | Status | |||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
BFACTOR |
|
|
unequal number of elements | |||||||||||||||||||||||||||
SOLUTIONS |
|
|
unequal number of elements | |||||||||||||||||||||||||||
SOLUTION_COUNT | Integer(value = 3) | Integer(value = 1) | 3 different from 1 |
Back to comparisons
Name | Previous version | This version | Status | ||||||
---|---|---|---|---|---|---|---|---|---|
SOLUTION_SCORES |
|
|
OK |
Back to comparisons
Name | Previous version | This version | Status | ||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
VRMS_RMS |
|
|
unequal number of elements | ||||||||||||||||||||
VRMS_ENSEMBLE |
|
|
unequal number of elements |
Back to comparisons
Back to test
-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 7, failures: 5, unknowns: 0, disabled: 0 sections, 1 tests
Back to test
ERROR: incorrect resultsJump to output, traceback or message
Temporary folder: /tmp/tmpiym5mri9 # Running test with phaser python interface using crash-safe mode # Temporary folder contents: /tmp/tmpiym5mri9: tmp0dh7x7sd.out.pickle tmpetmqrmme.in.pickle Cleaning up temporary folder...done
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Traceback (most recent call last): File "/home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/test_runner.py", line 1048, in run_multiple_tests resfilesuffix = params.suffix File "/home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/test_runner.py", line 181, in run_test_and_compare resfilesuffix = resfilesuffix, File "/home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/test_runner.py", line 116, in execute_test resfilesuffix = resfilesuffix, File "/home/phaserbuilder/PhaserNightlyBuildPy3/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 processJump to output, comparison, summary or Overview of tests
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Sections:
Name | Previous version | This version | Status | ||
---|---|---|---|---|---|
F_ELEM |
|
|
OK | ||
F_PRIME |
|
|
OK | ||
F_DOUBLEPRIME |
|
|
OK |
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Name | Previous version | This version | Status |
---|---|---|---|
MILLER_SIZE | Integer(value = 10038) | Integer(value = 10038) | OK |
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Name | Previous version | This version | Status |
---|---|---|---|
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 |
LLG | SAD_LLG(value = -1410.9) | SAD_LLG(value = -1410.9) | OK |
ATOMS_COUNT | Integer(value = 17) | Integer(value = 17) | OK |
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-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
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OKJump to output, comparison, summary or Overview of tests
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Sections:
Name | Previous version | This version | Status | ||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
SOLUTION_Z_SCORES |
|
|
OK | ||||||||||||||||||
SOLUTIONS |
|
|
OK | ||||||||||||||||||
SOLUTION_SCORES |
|
|
OK | ||||||||||||||||||
SOLUTION_ANNOTATION | Text(value = ) | Text(value = ) | OK | ||||||||||||||||||
SOLUTION_COUNT | Integer(value = 9) | Integer(value = 9) | OK |
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Name | Previous version | This version | Status | ||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
UNIT_CELL |
|
|
OK |
Back to comparisons
Back to test
-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 6, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
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OKJump to output, comparison, summary or Overview of tests
Back to test
Sections:
Name | Previous version | This version | Status | ||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
SOLUTION_Z_SCORES |
|
|
OK | ||||||||||||||||||
SOLUTIONS |
|
|
OK | ||||||||||||||||||
SOLUTION_SCORES |
|
|
OK | ||||||||||||||||||
SOLUTION_ANNOTATION | Text(value = ) | Text(value = ) | OK | ||||||||||||||||||
SOLUTION_COUNT | Integer(value = 9) | Integer(value = 9) | OK |
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Name | Previous version | This version | Status | ||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
UNIT_CELL |
|
|
OK |
Back to comparisons
Back to test
-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 6, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
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OKJump to output, comparison, summary or Overview of tests
Back to test
Sections:
Name | Previous version | This version | Status | ||
---|---|---|---|---|---|
F_ELEM |
|
|
OK | ||
F_PRIME |
|
|
OK | ||
F_DOUBLEPRIME |
|
|
OK |
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Name | Previous version | This version | Status |
---|---|---|---|
MILLER_SIZE | Integer(value = 17071) | Integer(value = 17071) | OK |
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Name | Previous version | This version | Status |
---|---|---|---|
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 |
LLG | SAD_LLG(value = -1785.2) | SAD_LLG(value = -1785.2) | OK |
ATOMS_COUNT | Integer(value = 32) | Integer(value = 32) | OK |
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-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
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OKJump to output, comparison, summary or Overview of tests
Back to test
Sections:
Name | Previous version | This version | Status | ||
---|---|---|---|---|---|
F_ELEM |
|
|
OK | ||
F_PRIME |
|
|
OK | ||
F_DOUBLEPRIME |
|
|
OK |
Back to comparisons
Name | Previous version | This version | Status |
---|---|---|---|
MILLER_SIZE | Integer(value = 17071) | Integer(value = 17071) | OK |
Back to comparisons
Name | Previous version | This version | Status |
---|---|---|---|
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 |
LLG | SAD_LLG(value = -1785.2) | SAD_LLG(value = -1785.2) | OK |
ATOMS_COUNT | Integer(value = 32) | Integer(value = 32) | OK |
Back to comparisons
Back to test
-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
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OKJump to output, comparison, summary or Overview of tests
Back to test
Sections:
Name | Previous version | This version | Status | ||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
UNIT_CELL |
|
|
OK |
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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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Name | Previous version | This version | Status | ||||||
---|---|---|---|---|---|---|---|---|---|
WILSON_B | WilsonB(value = 18.937018) | WilsonB(value = 18.937018) | OK | ||||||
PRINCIPAL_COMPONENTS |
|
|
OK | ||||||
WILSON_K | WilsonK(value = 1.21937) | WilsonK(value = 1.21937) | OK |
Back to comparisons
Back to test
-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
Back to test
OKJump to output, comparison, summary or Overview of tests
Back to test
Sections:
Name | Previous version | This version | Status | ||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
UNIT_CELL |
|
|
OK |
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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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Name | Previous version | This version | Status | ||||||
---|---|---|---|---|---|---|---|---|---|
WILSON_B | WilsonB(value = 18.937018) | WilsonB(value = 18.937000) | OK | ||||||
PRINCIPAL_COMPONENTS |
|
|
OK | ||||||
WILSON_K | WilsonK(value = 1.21937) | WilsonK(value = 1.21937) | OK |
Back to comparisons
Back to test
-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
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OKJump to output, comparison, summary or Overview of tests
Back to test
Sections:
Name | Previous version | This version | Status | ||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
UNIT_CELL |
|
|
OK |
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Name | Previous version | This version | Status | ||||
---|---|---|---|---|---|---|---|
SOLUTION_ANNOTATIONS |
|
|
OK | ||||
BFACTOR |
|
|
OK | ||||
SOLUTIONS |
|
|
OK | ||||
SOLUTION_COUNT | Integer(value = 1) | Integer(value = 1) | OK |
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Name | Previous version | This version | Status | ||
---|---|---|---|---|---|
SOLUTION_SCORES |
|
|
OK |
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Name | Previous version | This version | Status | ||||||
---|---|---|---|---|---|---|---|---|---|
VRMS_RMS |
|
|
OK | ||||||
VRMS_ENSEMBLE |
|
|
OK |
Back to comparisons
Back to test
-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
Back to test
OKJump to output, comparison, summary or Overview of tests
Back to test
Sections:
Name | Previous version | This version | Status | ||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
UNIT_CELL |
|
|
OK |
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Name | Previous version | This version | Status | ||||
---|---|---|---|---|---|---|---|
SOLUTION_ANNOTATIONS |
|
|
OK | ||||
BFACTOR |
|
|
OK | ||||
SOLUTIONS |
|
|
OK | ||||
SOLUTION_COUNT | Integer(value = 1) | Integer(value = 1) | OK |
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Name | Previous version | This version | Status | ||
---|---|---|---|---|---|
SOLUTION_SCORES |
|
|
OK |
Back to comparisons
Name | Previous version | This version | Status | ||||||
---|---|---|---|---|---|---|---|---|---|
VRMS_RMS |
|
|
OK | ||||||
VRMS_ENSEMBLE |
|
|
OK |
Back to comparisons
Back to test
-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
Back to test
OKJump to output, comparison, summary or Overview of tests
Back to test
Sections:
Name | Previous version | This version | Status | ||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
UNIT_CELL |
|
|
OK |
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Name | Previous version | This version | Status | ||||||
---|---|---|---|---|---|---|---|---|---|
SOLUTION_ANNOTATIONS |
|
|
OK | ||||||
BFACTOR |
|
|
OK | ||||||
SOLUTIONS |
|
|
OK | ||||||
SOLUTION_COUNT | Integer(value = 1) | Integer(value = 1) | OK |
Back to comparisons
Name | Previous version | This version | Status | ||
---|---|---|---|---|---|
SOLUTION_SCORES |
|
|
OK | ||
SOLUTION_Z_SCORES |
|
|
OK |
Back to comparisons
Back to test
-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
Back to test
OKJump to output, comparison, summary or Overview of tests
Back to test
Sections:
Name | Previous version | This version | Status | ||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
UNIT_CELL |
|
|
OK |
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Name | Previous version | This version | Status | ||||||
---|---|---|---|---|---|---|---|---|---|
SOLUTION_ANNOTATIONS |
|
|
OK | ||||||
BFACTOR |
|
|
OK | ||||||
SOLUTIONS |
|
|
OK | ||||||
SOLUTION_COUNT | Integer(value = 1) | Integer(value = 1) | OK |
Back to comparisons
Name | Previous version | This version | Status | ||
---|---|---|---|---|---|
SOLUTION_SCORES |
|
|
OK | ||
SOLUTION_Z_SCORES |
|
|
OK |
Back to comparisons
Back to test
-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
Back to test
OKJump to output, comparison, summary or Overview of tests
Back to test
Sections:
Name | Previous version | This version | Status | ||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
UNIT_CELL |
|
|
OK |
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Name | Previous version | This version | Status | ||||||
---|---|---|---|---|---|---|---|---|---|
SOLUTION_ANNOTATIONS |
|
|
OK | ||||||
BFACTOR |
|
|
OK | ||||||
SOLUTIONS |
|
|
OK | ||||||
SOLUTION_COUNT | Integer(value = 1) | Integer(value = 1) | OK |
Back to comparisons
Name | Previous version | This version | Status | ||
---|---|---|---|---|---|
SOLUTION_SCORES |
|
|
OK |
Back to comparisons
Name | Previous version | This version | Status | ||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
VRMS_RMS |
|
|
OK | ||||||||||
VRMS_ENSEMBLE |
|
|
OK |
Back to comparisons
Back to test
-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
Back to test
OKJump to output, comparison, summary or Overview of tests
Back to test
Sections:
Name | Previous version | This version | Status | ||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
UNIT_CELL |
|
|
OK |
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Name | Previous version | This version | Status | ||||||
---|---|---|---|---|---|---|---|---|---|
SOLUTION_ANNOTATIONS |
|
|
OK | ||||||
BFACTOR |
|
|
OK | ||||||
SOLUTIONS |
|
|
OK | ||||||
SOLUTION_COUNT | Integer(value = 1) | Integer(value = 1) | OK |
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Name | Previous version | This version | Status | ||
---|---|---|---|---|---|
SOLUTION_SCORES |
|
|
OK |
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Name | Previous version | This version | Status | ||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
VRMS_RMS |
|
|
OK | ||||||||||
VRMS_ENSEMBLE |
|
|
OK |
Back to comparisons
Back to test
-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
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OKJump to output, comparison, summary or Overview of tests
Back to test
Sections:
Name | Previous version | This version | Status | ||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
UNIT_CELL |
|
|
OK |
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Name | Previous version | This version | Status | ||||||
---|---|---|---|---|---|---|---|---|---|
SOLUTION_ANNOTATIONS |
|
|
OK | ||||||
BFACTOR |
|
|
OK | ||||||
SOLUTIONS |
|
|
OK | ||||||
SOLUTION_COUNT | Integer(value = 1) | Integer(value = 1) | OK |
Back to comparisons
Name | Previous version | This version | Status | ||
---|---|---|---|---|---|
SOLUTION_SCORES |
|
|
OK |
Back to comparisons
Name | Previous version | This version | Status | ||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
VRMS_RMS |
|
|
OK | ||||||||||
VRMS_ENSEMBLE |
|
|
OK |
Back to comparisons
Back to test
-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
Back to test
OKJump to output, comparison, summary or Overview of tests
Back to test
Sections:
Name | Previous version | This version | Status | ||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
UNIT_CELL |
|
|
OK |
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Name | Previous version | This version | Status | ||||||
---|---|---|---|---|---|---|---|---|---|
SOLUTION_ANNOTATIONS |
|
|
OK | ||||||
BFACTOR |
|
|
OK | ||||||
SOLUTIONS |
|
|
OK | ||||||
SOLUTION_COUNT | Integer(value = 1) | Integer(value = 1) | OK |
Back to comparisons
Name | Previous version | This version | Status | ||
---|---|---|---|---|---|
SOLUTION_SCORES |
|
|
OK |
Back to comparisons
Name | Previous version | This version | Status | ||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
VRMS_RMS |
|
|
OK | ||||||||||
VRMS_ENSEMBLE |
|
|
OK |
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Back to test
-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
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OKJump to output, traceback or message
Temporary folder: /tmp/tmpjs3h33xg # Running test with phaser python interface using crash-safe mode # Temporary folder contents: /tmp/tmpjs3h33xg: tmp7194uvv0.out.pickle tmpv2knydgk.in.pickle Cleaning up temporary folder...done
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Traceback (most recent call last): File "/home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/test_runner.py", line 1048, in run_multiple_tests resfilesuffix = params.suffix File "/home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/test_runner.py", line 181, in run_test_and_compare resfilesuffix = resfilesuffix, File "/home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/test_runner.py", line 116, in execute_test resfilesuffix = resfilesuffix, File "/home/phaserbuilder/PhaserNightlyBuildPy3/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 processJump to output, comparison, summary or Overview of tests
Back to test
Sections:
Name | Previous version | This version | Status | ||
---|---|---|---|---|---|
F_ELEM |
|
|
OK | ||
F_PRIME |
|
|
OK | ||
F_DOUBLEPRIME |
|
|
OK |
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Name | Previous version | This version | Status |
---|---|---|---|
MILLER_SIZE | Integer(value = 6485) | Integer(value = 6485) | OK |
Back to comparisons
Name | Previous version | This version | Status |
---|---|---|---|
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 |
LLG | SAD_LLG(value = -563.4) | SAD_LLG(value = -563.4) | OK |
ATOMS_COUNT | Integer(value = 1) | Integer(value = 1) | OK |
Back to comparisons
Back to test
-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
Back to test
OKJump to output, comparison, summary or Overview of tests
Back to test
Sections:
Name | Previous version | This version | Status | ||
---|---|---|---|---|---|
F_ELEM |
|
|
OK | ||
F_PRIME |
|
|
OK | ||
F_DOUBLEPRIME |
|
|
OK |
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Name | Previous version | This version | Status |
---|---|---|---|
MILLER_SIZE | Integer(value = 3632) | Integer(value = 3632) | OK |
Back to comparisons
Name | Previous version | This version | Status |
---|---|---|---|
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 |
LLG | SAD_LLG(value = -452.8) | SAD_LLG(value = -452.8) | OK |
ATOMS_COUNT | Integer(value = 6) | Integer(value = 6) | OK |
Back to comparisons
Back to test
-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
Back to test
OKJump to output, comparison, summary or Overview of tests
Back to test
Sections:
Name | Previous version | This version | Status | ||
---|---|---|---|---|---|
F_ELEM |
|
|
OK | ||
F_PRIME |
|
|
OK | ||
F_DOUBLEPRIME |
|
|
OK |
Back to comparisons
Name | Previous version | This version | Status |
---|---|---|---|
MILLER_SIZE | Integer(value = 3632) | Integer(value = 3632) | OK |
Back to comparisons
Name | Previous version | This version | Status |
---|---|---|---|
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 |
LLG | SAD_LLG(value = -452.8) | SAD_LLG(value = -452.8) | OK |
ATOMS_COUNT | Integer(value = 6) | Integer(value = 6) | OK |
Back to comparisons
Back to test
-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
Back to test
OKJump to output, traceback or message
Temporary folder: /tmp/tmp525iyqgn # Running test with phaser python interface using crash-safe mode # Temporary folder contents: /tmp/tmp525iyqgn: tmptrjibxfp.out.pickle tmp9o03jp0e.in.pickle Cleaning up temporary folder...done
Back to test
Traceback (most recent call last): File "/home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/test_runner.py", line 1048, in run_multiple_tests resfilesuffix = params.suffix File "/home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/test_runner.py", line 181, in run_test_and_compare resfilesuffix = resfilesuffix, File "/home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/test_runner.py", line 116, in execute_test resfilesuffix = resfilesuffix, File "/home/phaserbuilder/PhaserNightlyBuildPy3/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 processJump to output, comparison, summary or Overview of tests
Back to test
Sections:
Name | Previous version | This version | Status | ||
---|---|---|---|---|---|
F_ELEM |
|
|
OK | ||
F_PRIME |
|
|
OK | ||
F_DOUBLEPRIME |
|
|
OK |
Back to comparisons
Name | Previous version | This version | Status |
---|---|---|---|
MILLER_SIZE | Integer(value = 10038) | Integer(value = 10038) | OK |
Back to comparisons
Name | Previous version | This version | Status |
---|---|---|---|
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 |
LLG | SAD_LLG(value = -853.5) | SAD_LLG(value = -853.5) | OK |
ATOMS_COUNT | Integer(value = 14) | Integer(value = 14) | OK |
Back to comparisons
Back to test
-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
Back to test
OKJump to output, comparison, summary or Overview of tests
Back to test
Sections:
Name | Previous version | This version | Status | ||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
UNIT_CELL |
|
|
OK |
Back to comparisons
Name | Previous version | This version | Status | ||||
---|---|---|---|---|---|---|---|
SOLUTION_ANNOTATIONS |
|
|
OK | ||||
BFACTOR |
|
|
OK | ||||
SOLUTIONS |
|
|
OK | ||||
SOLUTION_COUNT | Integer(value = 1) | Integer(value = 1) | OK |
Back to comparisons
Name | Previous version | This version | Status | ||
---|---|---|---|---|---|
SOLUTION_SCORES |
|
|
OK |
Back to comparisons
Back to test
-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 6, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
Back to test
OKJump to output, comparison, summary or Overview of tests
Back to test
Sections:
Name | Previous version | This version | Status | ||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
UNIT_CELL |
|
|
OK |
Back to comparisons
Name | Previous version | This version | Status | ||||
---|---|---|---|---|---|---|---|
SOLUTION_ANNOTATIONS |
|
|
OK | ||||
BFACTOR |
|
|
OK | ||||
SOLUTIONS |
|
|
OK | ||||
SOLUTION_COUNT | Integer(value = 1) | Integer(value = 1) | OK |
Back to comparisons
Name | Previous version | This version | Status | ||
---|---|---|---|---|---|
SOLUTION_SCORES |
|
|
OK |
Back to comparisons
Back to test
-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 6, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
Back to test
OKJump to output, comparison, summary or Overview of tests
Back to test
Sections:
Name | Previous version | This version | Status | ||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
UNIT_CELL |
|
|
OK |
Back to comparisons
Name | Previous version | This version | Status | ||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
SOLUTION_ANNOTATIONS |
|
|
OK | ||||||||||
BFACTOR |
|
|
OK | ||||||||||
SOLUTIONS |
|
|
OK | ||||||||||
SOLUTION_COUNT | Integer(value = 1) | Integer(value = 1) | OK |
Back to comparisons
Name | Previous version | This version | Status | ||
---|---|---|---|---|---|
SOLUTION_SCORES |
|
|
OK |
Back to comparisons
Name | Previous version | This version | Status | ||||||
---|---|---|---|---|---|---|---|---|---|
VRMS_RMS |
|
|
OK | ||||||
VRMS_ENSEMBLE |
|
|
OK |
Back to comparisons
Back to test
-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
Back to test
OKJump to output, comparison, summary or Overview of tests
Back to test
Sections:
Name | Previous version | This version | Status | ||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
UNIT_CELL |
|
|
OK |
Back to comparisons
Name | Previous version | This version | Status | ||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
SOLUTION_ANNOTATIONS |
|
|
OK | ||||||||||
BFACTOR |
|
|
OK | ||||||||||
SOLUTIONS |
|
|
OK | ||||||||||
SOLUTION_COUNT | Integer(value = 1) | Integer(value = 1) | OK |
Back to comparisons
Name | Previous version | This version | Status | ||
---|---|---|---|---|---|
SOLUTION_SCORES |
|
|
OK |
Back to comparisons
Name | Previous version | This version | Status | ||||||
---|---|---|---|---|---|---|---|---|---|
VRMS_RMS |
|
|
OK | ||||||
VRMS_ENSEMBLE |
|
|
OK |
Back to comparisons
Back to test
-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
Back to test
OKJump to output, comparison, summary or Overview of tests
Back to test
Sections:
Name | Previous version | This version | Status | ||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
UNIT_CELL |
|
|
OK |
Back to comparisons
Name | Previous version | This version | Status | ||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
SOLUTION_ANNOTATIONS |
|
|
OK | ||||||||||||
BFACTOR |
|
|
OK | ||||||||||||
SOLUTIONS |
|
|
OK | ||||||||||||
SOLUTION_COUNT | Integer(value = 3) | Integer(value = 3) | OK |
Back to comparisons
Name | Previous version | This version | Status | ||||||
---|---|---|---|---|---|---|---|---|---|
SOLUTION_SCORES |
|
|
OK |
Back to comparisons
Name | Previous version | This version | Status | ||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
VRMS_RMS |
|
|
OK | ||||||||||||||||||
VRMS_ENSEMBLE |
|
|
OK |
Back to comparisons
Back to test
-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
Back to test
OKJump to output, comparison, summary or Overview of tests
Back to test
Sections:
Name | Previous version | This version | Status | ||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
UNIT_CELL |
|
|
OK |
Back to comparisons
Name | Previous version | This version | Status | ||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
SOLUTION_ANNOTATIONS |
|
|
OK | ||||||||||||
BFACTOR |
|
|
OK | ||||||||||||
SOLUTIONS |
|
|
OK | ||||||||||||
SOLUTION_COUNT | Integer(value = 3) | Integer(value = 3) | OK |
Back to comparisons
Name | Previous version | This version | Status | ||||||
---|---|---|---|---|---|---|---|---|---|
SOLUTION_SCORES |
|
|
OK |
Back to comparisons
Name | Previous version | This version | Status | ||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
VRMS_RMS |
|
|
OK | ||||||||||||||||||
VRMS_ENSEMBLE |
|
|
OK |
Back to comparisons
Back to test
-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
Back to test
OKJump to output, traceback or message
Temporary folder: /tmp/tmptxbfpl4t # Running test with phaser python interface using crash-safe mode # Temporary folder contents: /tmp/tmptxbfpl4t: tmppfxtq2wl.in.pickle tmpevca2k30.out.pickle Cleaning up temporary folder...done
Back to test
Traceback (most recent call last): File "/home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/test_runner.py", line 1048, in run_multiple_tests resfilesuffix = params.suffix File "/home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/test_runner.py", line 181, in run_test_and_compare resfilesuffix = resfilesuffix, File "/home/phaserbuilder/PhaserNightlyBuildPy3/Current/modules/phaser_regression/test_runner.py", line 116, in execute_test resfilesuffix = resfilesuffix, File "/home/phaserbuilder/PhaserNightlyBuildPy3/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 processJump to output, comparison, summary or Overview of tests
Back to test
Sections:
Name | Previous version | This version | Status | ||||||
---|---|---|---|---|---|---|---|---|---|
F_ELEM |
|
|
element 0: S different from CL | ||||||
F_PRIME |
|
|
OK | ||||||
F_DOUBLEPRIME |
|
|
element 0: 0.5575239658355713 outside tolerance (0.05) of 0.7 |
Back to comparisons
Name | Previous version | This version | Status |
---|---|---|---|
MILLER_SIZE | Integer(value = 10052) | Integer(value = 10052) | OK |
Back to comparisons
Name | Previous version | This version | Status |
---|---|---|---|
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 |
LLG | SAD_LLG(value = -943.0) | SAD_LLG(value = -943.0) | OK |
ATOMS_COUNT | Integer(value = 15) | Integer(value = 15) | OK |
Back to comparisons
Back to test
-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 7, failures: 2, unknowns: 0, disabled: 0 sections, 0 tests
Back to test
ERROR: incorrect resultsJump to output, comparison, summary or Overview of tests
Back to test
Sections:
Name | Previous version | This version | Status | ||
---|---|---|---|---|---|
F_ELEM |
|
|
OK | ||
F_PRIME |
|
|
OK | ||
F_DOUBLEPRIME |
|
|
OK |
Back to comparisons
Name | Previous version | This version | Status |
---|---|---|---|
MILLER_SIZE | Integer(value = 9955) | Integer(value = 9955) | OK |
Back to comparisons
Name | Previous version | This version | Status |
---|---|---|---|
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 |
LLG | SAD_LLG(value = -3705.8) | SAD_LLG(value = -3705.8) | OK |
ATOMS_COUNT | Integer(value = 4) | Integer(value = 4) | OK |
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-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
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OKJump to output, comparison, summary or Overview of tests
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Sections:
Name | Previous version | This version | Status | ||
---|---|---|---|---|---|
F_ELEM |
|
|
OK | ||
F_PRIME |
|
|
OK | ||
F_DOUBLEPRIME |
|
|
OK |
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Name | Previous version | This version | Status |
---|---|---|---|
MILLER_SIZE | Integer(value = 9955) | Integer(value = 9955) | OK |
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Name | Previous version | This version | Status |
---|---|---|---|
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 |
LLG | SAD_LLG(value = -3705.8) | SAD_LLG(value = -3705.8) | OK |
ATOMS_COUNT | Integer(value = 4) | Integer(value = 4) | OK |
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-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
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OKJump to output, comparison, summary or Overview of tests
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Sections:
Name | Previous version | This version | Status | ||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
UNIT_CELL |
|
|
OK |
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Name | Previous version | This version | Status | ||||||
---|---|---|---|---|---|---|---|---|---|
SOLUTION_ANNOTATIONS |
|
|
element 0: RFZ=3.8 TFZ=8.4 +TNCS PAK=2 LLG=84 LLG=87 PAK=2 LLG=87 different from RFZ=3.9 TFZ=8.2 +TNCS PAK=2 LLG=83 LLG=87 PAK=2 LLG=87 | ||||||
BFACTOR |
|
|
OK | ||||||
SOLUTIONS |
|
|
element 0: Non-matching peaks | ||||||
SOLUTION_COUNT | Integer(value = 1) | Integer(value = 1) | OK |
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Name | Previous version | This version | Status | ||
---|---|---|---|---|---|
SOLUTION_SCORES |
|
|
OK |
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Name | Previous version | This version | Status | ||||||
---|---|---|---|---|---|---|---|---|---|
VRMS_RMS |
|
|
OK | ||||||
VRMS_ENSEMBLE |
|
|
OK |
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Back to test
-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 8, failures: 2, unknowns: 0, disabled: 0 sections, 0 tests
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ERROR: incorrect resultsJump to output, comparison, summary or Overview of tests
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Sections:
Name | Previous version | This version | Status | ||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
UNIT_CELL |
|
|
OK |
Back to comparisons
Name | Previous version | This version | Status | ||||||
---|---|---|---|---|---|---|---|---|---|
SOLUTION_ANNOTATIONS |
|
|
element 0: RFZ=3.8 TFZ=8.4 +TNCS PAK=2 LLG=84 LLG=87 PAK=2 LLG=87 different from RFZ=3.9 TFZ=8.2 +TNCS PAK=2 LLG=83 LLG=87 PAK=2 LLG=87 | ||||||
BFACTOR |
|
|
OK | ||||||
SOLUTIONS |
|
|
element 0: Non-matching peaks | ||||||
SOLUTION_COUNT | Integer(value = 1) | Integer(value = 1) | OK |
Back to comparisons
Name | Previous version | This version | Status | ||
---|---|---|---|---|---|
SOLUTION_SCORES |
|
|
OK |
Back to comparisons
Name | Previous version | This version | Status | ||||||
---|---|---|---|---|---|---|---|---|---|
VRMS_RMS |
|
|
OK | ||||||
VRMS_ENSEMBLE |
|
|
OK |
Back to comparisons
Back to test
-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 8, failures: 2, unknowns: 0, disabled: 0 sections, 0 tests
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ERROR: incorrect resultsJump to output, comparison, summary or Overview of tests
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Sections:
Name | Previous version | This version | Status | ||
---|---|---|---|---|---|
F_ELEM |
|
|
OK | ||
F_PRIME |
|
|
OK | ||
F_DOUBLEPRIME |
|
|
OK |
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Name | Previous version | This version | Status |
---|---|---|---|
MILLER_SIZE | Integer(value = 4339) | Integer(value = 4339) | OK |
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Name | Previous version | This version | Status |
---|---|---|---|
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 |
LLG | SAD_LLG(value = -1025.3) | SAD_LLG(value = -1025.3) | OK |
ATOMS_COUNT | Integer(value = 4) | Integer(value = 4) | OK |
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-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
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OKJump to output, comparison, summary or Overview of tests
Back to test
Sections:
Name | Previous version | This version | Status | ||
---|---|---|---|---|---|
F_ELEM |
|
|
OK | ||
F_PRIME |
|
|
OK | ||
F_DOUBLEPRIME |
|
|
OK |
Back to comparisons
Name | Previous version | This version | Status |
---|---|---|---|
MILLER_SIZE | Integer(value = 4339) | Integer(value = 4339) | OK |
Back to comparisons
Name | Previous version | This version | Status |
---|---|---|---|
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 |
LLG | SAD_LLG(value = -1025.3) | SAD_LLG(value = -1025.2) | OK |
ATOMS_COUNT | Integer(value = 4) | Integer(value = 4) | OK |
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-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
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OKJump to output, comparison, summary or Overview of tests
Back to test
Sections:
Name | Previous version | This version | Status |
---|---|---|---|
MILLER_SIZE | Integer(value = 32226) | Integer(value = 32226) | OK |
Back to comparisons
Name | Previous version | This version | Status |
---|---|---|---|
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 |
LLG | SAD_LLG(value = -1208.3) | SAD_LLG(value = -1208.3) | OK |
ATOMS_COUNT | Integer(value = 2) | Integer(value = 2) | OK |
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-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 4, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
Back to test
OKJump to output, comparison, summary or Overview of tests
Back to test
Sections:
Name | Previous version | This version | Status |
---|---|---|---|
MILLER_SIZE | Integer(value = 32226) | Integer(value = 32226) | OK |
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Name | Previous version | This version | Status |
---|---|---|---|
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 |
LLG | SAD_LLG(value = -1208.3) | SAD_LLG(value = -1208.3) | OK |
ATOMS_COUNT | Integer(value = 2) | Integer(value = 2) | OK |
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-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 4, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
Back to test
OKJump to output, comparison, summary or Overview of tests
Back to test
Sections:
Name | Previous version | This version | Status | ||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
UNIT_CELL |
|
|
OK |
Back to comparisons
Name | Previous version | This version | Status | ||||
---|---|---|---|---|---|---|---|
SOLUTION_ANNOTATIONS |
|
|
OK | ||||
BFACTOR |
|
|
OK | ||||
SOLUTIONS |
|
|
OK | ||||
SOLUTION_COUNT | Integer(value = 1) | Integer(value = 1) | OK |
Back to comparisons
Name | Previous version | This version | Status | ||
---|---|---|---|---|---|
SOLUTION_SCORES |
|
|
OK | ||
SOLUTION_Z_SCORES |
|
|
OK |
Back to comparisons
Back to test
-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
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OKJump to output, comparison, summary or Overview of tests
Back to test
Sections:
Name | Previous version | This version | Status | ||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
UNIT_CELL |
|
|
OK |
Back to comparisons
Name | Previous version | This version | Status | ||||
---|---|---|---|---|---|---|---|
SOLUTION_ANNOTATIONS |
|
|
OK | ||||
BFACTOR |
|
|
OK | ||||
SOLUTIONS |
|
|
OK | ||||
SOLUTION_COUNT | Integer(value = 1) | Integer(value = 1) | OK |
Back to comparisons
Name | Previous version | This version | Status | ||
---|---|---|---|---|---|
SOLUTION_SCORES |
|
|
OK | ||
SOLUTION_Z_SCORES |
|
|
OK |
Back to comparisons
Back to test
-------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7506, SHA-1: 7cf6076... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests
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OK