## Running all## Platform: Linux-4.15.0-133-generic-x86_64-with-debian-stretch-sid Date: 2021-06-28 00:21:00.141649 ============================= Test 1: tst_llg_toxd - python ============================= ============ Comparisons: ============ auto_pak_rnp_function: ---------------------- Result: SOLUTION_SCORES {*}: List( [ LLGScore(value = 62.28) ] ) == {#}: List( [ LLGScore(value = 62.28) ] ) EQUAL vrms_refinement: ---------------- Result: VRMS_ENSEMBLE {*}: List( [ List( [ Text(value = toxd) ] ) ] ) == {#}: List( [ List( [ Text(value = toxd) ] ) ] ) EQUAL Result: VRMS_RMS {*}: List( [ List( [ List( [ VRMS(value = 1.126), VRMS(value = 1.110) ] ) ] ) ] ) == {#}: List( [ List( [ List( [ VRMS(value = 1.126), VRMS(value = 1.110) ] ) ] ) ] ) EQUAL symmetry_information: --------------------- Result: UNIT_CELL {*}: List( [ CellAxis(value = 73.582), CellAxis(value = 38.733), CellAxis(value = 23.189), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) == {#}: List( [ CellAxis(value = 73.582), CellAxis(value = 38.733), CellAxis(value = 23.189), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) EQUAL solutions: ---------- Result: SOLUTION_ANNOTATIONS {*}: List( [ Text(value = RFZ=3.7 TFZ=8.1 LLG=62 TFZ==8.2) ] ) == {#}: List( [ Text(value = RFZ=3.7 TFZ=8.1 LLG=62 TFZ==8.2) ] ) EQUAL Result: SOLUTION_COUNT {*}: Integer(value = 1) == {#}: Integer(value = 1) EQUAL Result: BFACTOR {*}: List( [ List( [ Bfactor(value = 1.901) ] ) ] ) == {#}: List( [ List( [ Bfactor(value = 1.901) ] ) ] ) EQUAL Result: SOLUTIONS {*}: List( [ Solution(Molecule(space_group = 'P 21 21 21', ensemble = toxd, rotation = ( 142.59, 22.45, 202.59 ), translation = ( 0.88150, 0.19979, 0.92930 ))) ] ) == {#}: List( [ Solution(Molecule(space_group = 'P 21 21 21', ensemble = toxd, rotation = ( 142.59, 22.45, 202.59 ), translation = ( 0.88150, 0.19979, 0.92930 ))) ] ) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK ============================= Test 2: tst_llg_toxd - script ============================= ============ Comparisons: ============ auto_pak_rnp_function: ---------------------- Result: SOLUTION_SCORES {*}: List( [ LLGScore(value = 62.28) ] ) == {#}: List( [ LLGScore(value = 62.30) ] ) EQUAL symmetry_information: --------------------- Result: UNIT_CELL {*}: List( [ CellAxis(value = 73.582), CellAxis(value = 38.733), CellAxis(value = 23.189), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) == {#}: List( [ CellAxis(value = 73.580), CellAxis(value = 38.730), CellAxis(value = 23.190), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) EQUAL solutions: ---------- Result: SOLUTION_ANNOTATIONS {*}: List( [ Text(value = RFZ=3.7 TFZ=8.1 LLG=62 TFZ==8.2) ] ) == {#}: List( [ Text(value = RFZ=3.7 TFZ=8.1 LLG=62 TFZ==8.2) ] ) EQUAL Result: SOLUTION_COUNT {*}: Integer(value = 1) == {#}: Integer(value = 1) EQUAL Result: BFACTOR {*}: List( [ List( [ Bfactor(value = 1.901) ] ) ] ) == {#}: List( [ List( [ Bfactor(value = 1.901) ] ) ] ) EQUAL Result: SOLUTIONS {*}: List( [ Solution(Molecule(space_group = 'P 21 21 21', ensemble = toxd, rotation = ( 142.59, 22.45, 202.59 ), translation = ( 0.88150, 0.19979, 0.92930 ))) ] ) == {#}: List( [ Solution(Molecule(space_group = 'P 21 21 21', ensemble = toxd, rotation = ( 142.59, 22.45, 202.59 ), translation = ( 0.88150, 0.19979, 0.92930 ))) ] ) EQUAL vrms_refinement: ---------------- Result: VRMS_RMS {*}: List( [ List( [ List( [ VRMS(value = 1.126), VRMS(value = 1.110) ] ) ] ) ] ) == {#}: List( [ List( [ List( [ VRMS(value = 1.129), VRMS(value = 1.111) ] ) ] ) ] ) EQUAL Result: VRMS_ENSEMBLE {*}: List( [ List( [ Text(value = toxd) ] ) ] ) == {#}: List( [ List( [ Text(value = toxd) ] ) ] ) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK ========================================= Test 3: tst_rnp_toxd_cutout_mask - python ========================================= ============ Comparisons: ============ auto_pak_rnp_function: ---------------------- Result: SOLUTION_SCORES {*}: List( [ LLGScore(value = 38.79) ] ) == {#}: List( [ LLGScore(value = 38.79) ] ) EQUAL symmetry_information: --------------------- Result: UNIT_CELL {*}: List( [ CellAxis(value = 73.582), CellAxis(value = 38.733), CellAxis(value = 23.189), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) == {#}: List( [ CellAxis(value = 73.582), CellAxis(value = 38.733), CellAxis(value = 23.189), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) EQUAL solutions: ---------- Result: SOLUTION_ANNOTATIONS {*}: List( [ Text(value = at origo LLG=39 TFZ==4.8) ] ) == {#}: List( [ Text(value = at origo LLG=39 TFZ==4.8) ] ) EQUAL Result: SOLUTION_COUNT {*}: Integer(value = 1) == {#}: Integer(value = 1) EQUAL Result: BFACTOR {*}: List( [ List( [ Bfactor(value = 0.000) ] ) ] ) == {#}: List( [ List( [ Bfactor(value = 0.000) ] ) ] ) EQUAL Result: SOLUTIONS {*}: List( [ Solution(Molecule(space_group = 'P 21 21 21', ensemble = toxd_ed, rotation = ( 0.00, 0.00, 0.00 ), translation = ( -0.00000, -0.00000, 0.00000 ))) ] ) == {#}: List( [ Solution(Molecule(space_group = 'P 21 21 21', ensemble = toxd_ed, rotation = ( 0.00, 0.00, 0.00 ), translation = ( -0.00000, -0.00000, 0.00000 ))) ] ) EQUAL ================= Disabled reports: ================= vrms_refinement == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 6, failures: 0, unknowns: 0, disabled: 1 sections, 0 tests OK ========================================= Test 4: tst_rnp_toxd_cutout_mask - script ========================================= ============ Comparisons: ============ auto_pak_rnp_function: ---------------------- Result: SOLUTION_SCORES {*}: List( [ LLGScore(value = 38.79) ] ) == {#}: List( [ LLGScore(value = 38.80) ] ) EQUAL symmetry_information: --------------------- Result: UNIT_CELL {*}: List( [ CellAxis(value = 73.582), CellAxis(value = 38.733), CellAxis(value = 23.189), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) == {#}: List( [ CellAxis(value = 73.580), CellAxis(value = 38.730), CellAxis(value = 23.190), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) EQUAL solutions: ---------- Result: SOLUTION_ANNOTATIONS {*}: List( [ Text(value = at origo LLG=39 TFZ==4.8) ] ) == {#}: List( [ Text(value = at origo LLG=39 TFZ==4.8) ] ) EQUAL Result: SOLUTION_COUNT {*}: Integer(value = 1) == {#}: Integer(value = 1) EQUAL Result: BFACTOR {*}: List( [ List( [ Bfactor(value = 0.000) ] ) ] ) == {#}: List( [ List( [ Bfactor(value = 0.000) ] ) ] ) EQUAL Result: SOLUTIONS {*}: List( [ Solution(Molecule(space_group = 'P 21 21 21', ensemble = toxd_ed, rotation = ( 0.00, 0.00, 0.00 ), translation = ( -0.00000, -0.00000, 0.00000 ))) ] ) == {#}: List( [ Solution(Molecule(space_group = 'P 21 21 21', ensemble = toxd_ed, rotation = ( 0.00, 0.00, 0.00 ), translation = ( -0.00000, -0.00000, 0.00000 ))) ] ) EQUAL ================= Disabled reports: ================= vrms_refinement == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 6, failures: 0, unknowns: 0, disabled: 1 sections, 0 tests OK ==================================== Test 5: tst_anisotropy_toxd - python ==================================== ============ Comparisons: ============ mr_dataset_statistics: ---------------------- Result: SIGF_SIZE {*}: Integer(value = 3161) == {#}: Integer(value = 3161) EQUAL Result: F_SIZE {*}: Integer(value = 3161) == {#}: Integer(value = 3161) EQUAL Result: MILLER_SIZE {*}: Integer(value = 3161) == {#}: Integer(value = 3161) EQUAL symmetry_information: --------------------- Result: UNIT_CELL {*}: List( [ CellAxis(value = 73.582), CellAxis(value = 38.733), CellAxis(value = 23.189), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) == {#}: List( [ CellAxis(value = 73.582), CellAxis(value = 38.733), CellAxis(value = 23.189), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) EQUAL anisotropy_correction: ---------------------- Result: WILSON_K {*}: WilsonK(value = 0.04969) == {#}: WilsonK(value = 0.04969) EQUAL Result: WILSON_B {*}: WilsonB(value = 15.915895) == {#}: WilsonB(value = 15.915895) EQUAL Result: PRINCIPAL_COMPONENTS {*}: List( [ AnisotropyPrincipalComponent(value = 1.33478), AnisotropyPrincipalComponent(value = 0.19050), AnisotropyPrincipalComponent(value = -1.52528) ] ) == {#}: List( [ AnisotropyPrincipalComponent(value = 1.33478), AnisotropyPrincipalComponent(value = 0.19050), AnisotropyPrincipalComponent(value = -1.52528) ] ) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK ==================================== Test 6: tst_anisotropy_toxd - script ==================================== ============ Comparisons: ============ mr_dataset_statistics: ---------------------- Result: SIGF_SIZE {*}: Integer(value = 3161) == {#}: Integer(value = 3161) EQUAL Result: F_SIZE {*}: Integer(value = 3161) == {#}: Integer(value = 3161) EQUAL Result: MILLER_SIZE {*}: Integer(value = 3161) == {#}: Integer(value = 3161) EQUAL symmetry_information: --------------------- Result: UNIT_CELL {*}: List( [ CellAxis(value = 73.582), CellAxis(value = 38.733), CellAxis(value = 23.189), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) == {#}: List( [ CellAxis(value = 73.580), CellAxis(value = 38.730), CellAxis(value = 23.190), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) EQUAL anisotropy_correction: ---------------------- Result: WILSON_K {*}: WilsonK(value = 0.04969) == {#}: WilsonK(value = 0.04969) EQUAL Result: WILSON_B {*}: WilsonB(value = 15.915895) == {#}: WilsonB(value = 15.915900) EQUAL Result: PRINCIPAL_COMPONENTS {*}: List( [ AnisotropyPrincipalComponent(value = 1.33478), AnisotropyPrincipalComponent(value = 0.19050), AnisotropyPrincipalComponent(value = -1.52528) ] ) == {#}: List( [ AnisotropyPrincipalComponent(value = 1.33500), AnisotropyPrincipalComponent(value = 0.19000), AnisotropyPrincipalComponent(value = -1.52500) ] ) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK ================================= Test 7: tst_ep_atoms_iod - python ================================= ============ Comparisons: ============ sad_specific_statistics: ------------------------ Result: F_PRIME {*}: List( [ ScatteringFactor(value = -0.58) ] ) == {#}: List( [ ScatteringFactor(value = -0.58) ] ) EQUAL Result: F_ELEM {*}: List( [ Text(value = I) ] ) == {#}: List( [ Text(value = I) ] ) EQUAL Result: F_DOUBLEPRIME {*}: List( [ ScatteringFactor(value = 6.84) ] ) == {#}: List( [ ScatteringFactor(value = 6.84) ] ) EQUAL ep_dataset_statistics: ---------------------- Result: MILLER_SIZE {*}: Integer(value = 10038) == {#}: Integer(value = 10038) EQUAL ep_phasing_statistics: ---------------------- Result: LLG {*}: SAD_LLG(value = -853.5) == {#}: SAD_LLG(value = -853.5) EQUAL Result: ATOMS_COUNT {*}: Integer(value = 14) == {#}: Integer(value = 14) EQUAL Result: ATOMS {*}: AtomSet(Atom 'I'(coords = ( 0.15688, 0.15688, 0.50000 ), occ = 0.667, uiso = 0.302), Atom 'I'(coords = ( 0.00665, 0.30374, 0.65033 ), occ = 0.703, uiso = 0.304), Atom 'I'(coords = ( 0.09223, 0.13142, 0.39617 ), occ = 0.484, uiso = 0.256), Atom 'I'(coords = ( 0.10181, 0.60933, 0.78081 ), occ = 0.287, uiso = 0.240), Atom 'I'(coords = ( 0.03922, 0.92113, 0.41822 ), occ = 0.332, uiso = 0.352), Atom 'I'(coords = ( 0.12609, 0.64971, 0.18342 ), occ = 0.289, uiso = 0.286), Atom 'I'(coords = ( 0.04192, 0.26111, 0.82744 ), occ = 0.376, uiso = 0.339), Atom 'I'(coords = ( 0.04032, 0.63306, 0.11529 ), occ = 0.339, uiso = 0.305), Atom 'I'(coords = ( 0.12026, 0.75490, 0.91326 ), occ = 0.131, uiso = 0.186), Atom 'I'(coords = ( 0.14187, 0.80057, 0.15359 ), occ = 0.193, uiso = 0.309), Atom 'I'(coords = ( 0.13969, 0.85178, 0.13266 ), occ = 0.140, uiso = 0.276), Atom 'I'(coords = ( 0.04164, 0.69209, 0.48558 ), occ = 0.143, uiso = 0.279), Atom 'I'(coords = ( 0.12990, 0.16834, 0.15434 ), occ = 0.105, uiso = 0.235), Atom 'I'(coords = ( 0.03656, 0.38654, 0.72037 ), occ = 0.121, uiso = 0.286)) == {#}: AtomSet(Atom 'I'(coords = ( 0.15688, 0.15688, 0.50000 ), occ = 0.667, uiso = 0.302), Atom 'I'(coords = ( 0.00665, 0.30374, 0.65033 ), occ = 0.703, uiso = 0.304), Atom 'I'(coords = ( 0.09223, 0.13142, 0.39617 ), occ = 0.484, uiso = 0.256), Atom 'I'(coords = ( 0.10181, 0.60933, 0.78081 ), occ = 0.287, uiso = 0.240), Atom 'I'(coords = ( 0.03922, 0.92113, 0.41822 ), occ = 0.332, uiso = 0.352), Atom 'I'(coords = ( 0.12609, 0.64971, 0.18342 ), occ = 0.289, uiso = 0.286), Atom 'I'(coords = ( 0.04192, 0.26111, 0.82744 ), occ = 0.376, uiso = 0.339), Atom 'I'(coords = ( 0.04032, 0.63306, 0.11529 ), occ = 0.339, uiso = 0.305), Atom 'I'(coords = ( 0.12026, 0.75490, 0.91326 ), occ = 0.131, uiso = 0.186), Atom 'I'(coords = ( 0.14187, 0.80057, 0.15359 ), occ = 0.193, uiso = 0.309), Atom 'I'(coords = ( 0.13969, 0.85178, 0.13266 ), occ = 0.140, uiso = 0.276), Atom 'I'(coords = ( 0.04164, 0.69209, 0.48558 ), occ = 0.143, uiso = 0.279), Atom 'I'(coords = ( 0.12990, 0.16834, 0.15434 ), occ = 0.105, uiso = 0.235), Atom 'I'(coords = ( 0.03656, 0.38654, 0.72037 ), occ = 0.121, uiso = 0.286)) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK ================================= Test 8: tst_ep_atoms_iod - script ================================= ============ Comparisons: ============ sad_specific_statistics: ------------------------ Result: F_PRIME {*}: List( [ ScatteringFactor(value = -0.58) ] ) == {#}: List( [ ScatteringFactor(value = -0.58) ] ) EQUAL Result: F_ELEM {*}: List( [ Text(value = I) ] ) == {#}: List( [ Text(value = I) ] ) EQUAL Result: F_DOUBLEPRIME {*}: List( [ ScatteringFactor(value = 6.84) ] ) == {#}: List( [ ScatteringFactor(value = 6.84) ] ) EQUAL ep_dataset_statistics: ---------------------- Result: MILLER_SIZE {*}: Integer(value = 10038) == {#}: Integer(value = 10038) EQUAL ep_phasing_statistics: ---------------------- Result: LLG {*}: SAD_LLG(value = -853.5) == {#}: SAD_LLG(value = -853.5) EQUAL Result: ATOMS_COUNT {*}: Integer(value = 14) == {#}: Integer(value = 14) EQUAL Result: ATOMS {*}: AtomSet(Atom 'I'(coords = ( 0.15688, 0.15688, 0.50000 ), occ = 0.667, uiso = 0.302), Atom 'I'(coords = ( 0.00665, 0.30374, 0.65033 ), occ = 0.703, uiso = 0.304), Atom 'I'(coords = ( 0.09223, 0.13142, 0.39617 ), occ = 0.484, uiso = 0.256), Atom 'I'(coords = ( 0.10181, 0.60933, 0.78081 ), occ = 0.287, uiso = 0.240), Atom 'I'(coords = ( 0.03922, 0.92113, 0.41822 ), occ = 0.332, uiso = 0.352), Atom 'I'(coords = ( 0.12609, 0.64971, 0.18342 ), occ = 0.289, uiso = 0.286), Atom 'I'(coords = ( 0.04192, 0.26111, 0.82744 ), occ = 0.376, uiso = 0.339), Atom 'I'(coords = ( 0.04032, 0.63306, 0.11529 ), occ = 0.339, uiso = 0.305), Atom 'I'(coords = ( 0.12026, 0.75490, 0.91326 ), occ = 0.131, uiso = 0.186), Atom 'I'(coords = ( 0.14187, 0.80057, 0.15359 ), occ = 0.193, uiso = 0.309), Atom 'I'(coords = ( 0.13969, 0.85178, 0.13266 ), occ = 0.140, uiso = 0.276), Atom 'I'(coords = ( 0.04164, 0.69209, 0.48558 ), occ = 0.143, uiso = 0.279), Atom 'I'(coords = ( 0.12990, 0.16834, 0.15434 ), occ = 0.105, uiso = 0.235), Atom 'I'(coords = ( 0.03656, 0.38654, 0.72037 ), occ = 0.121, uiso = 0.286)) == {#}: AtomSet(Atom 'I'(coords = ( 0.15690, 0.15690, 0.50000 ), occ = 0.670, uiso = 0.302), Atom 'I'(coords = ( 0.00660, 0.30370, 0.65030 ), occ = 0.700, uiso = 0.304), Atom 'I'(coords = ( 0.09220, 0.13140, 0.39620 ), occ = 0.480, uiso = 0.256), Atom 'I'(coords = ( 0.10180, 0.60930, 0.78080 ), occ = 0.290, uiso = 0.240), Atom 'I'(coords = ( 0.03920, 0.92110, 0.41820 ), occ = 0.330, uiso = 0.352), Atom 'I'(coords = ( 0.12610, 0.64970, 0.18340 ), occ = 0.290, uiso = 0.286), Atom 'I'(coords = ( 0.04190, 0.26110, 0.82740 ), occ = 0.380, uiso = 0.339), Atom 'I'(coords = ( 0.04030, 0.63310, 0.11530 ), occ = 0.340, uiso = 0.305), Atom 'I'(coords = ( 0.12030, 0.75490, 0.91330 ), occ = 0.130, uiso = 0.186), Atom 'I'(coords = ( 0.14190, 0.80060, 0.15360 ), occ = 0.190, uiso = 0.309), Atom 'I'(coords = ( 0.13970, 0.85180, 0.13270 ), occ = 0.140, uiso = 0.276), Atom 'I'(coords = ( 0.04160, 0.69210, 0.48560 ), occ = 0.140, uiso = 0.279), Atom 'I'(coords = ( 0.12990, 0.16830, 0.15430 ), occ = 0.100, uiso = 0.235), Atom 'I'(coords = ( 0.03660, 0.38650, 0.72040 ), occ = 0.120, uiso = 0.286)) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK ================================ Test 9: tst_rnp_barnase - python ================================ ============ Comparisons: ============ auto_pak_rnp_function: ---------------------- Result: SOLUTION_SCORES {*}: List( [ LLGScore(value = 940.90), LLGScore(value = 625.43), LLGScore(value = 466.82) ] ) != {#}: List( [ LLGScore(value = 940.90) ] ) DIFFER vrms_refinement: ---------------- Result: VRMS_ENSEMBLE {*}: List( [ List( [ Text(value = barnase), Text(value = barstar) ] ), List( [ Text(value = barnase), Text(value = barstar) ] ), List( [ Text(value = barnase), Text(value = barstar) ] ) ] ) != {#}: List( [ List( [ Text(value = barnase), Text(value = barstar) ] ) ] ) DIFFER Result: VRMS_RMS {*}: List( [ List( [ List( [ VRMS(value = 0.598) ] ), List( [ VRMS(value = 0.580) ] ) ] ), List( [ List( [ VRMS(value = 0.579) ] ), List( [ VRMS(value = 0.590) ] ) ] ), List( [ List( [ VRMS(value = 0.998) ] ), List( [ VRMS(value = 0.834) ] ) ] ) ] ) != {#}: List( [ List( [ List( [ VRMS(value = 0.598) ] ), List( [ VRMS(value = 0.580) ] ) ] ) ] ) DIFFER symmetry_information: --------------------- Result: UNIT_CELL {*}: List( [ CellAxis(value = 206.240), CellAxis(value = 43.510), CellAxis(value = 83.690), CellAngle(value = 90.00), CellAngle(value = 107.42), CellAngle(value = 90.00) ] ) == {#}: List( [ CellAxis(value = 206.240), CellAxis(value = 43.510), CellAxis(value = 83.690), CellAngle(value = 90.00), CellAngle(value = 107.42), CellAngle(value = 90.00) ] ) EQUAL solutions: ---------- Result: SOLUTION_COUNT {*}: Integer(value = 3) != {#}: Integer(value = 1) <3 different from 1> DIFFER Result: BFACTOR {*}: List( [ List( [ Bfactor(value = -4.861), Bfactor(value = -3.673), Bfactor(value = 14.354), Bfactor(value = 5.476), Bfactor(value = -5.000), Bfactor(value = 1.962) ] ), List( [ Bfactor(value = -9.328), Bfactor(value = -5.055), Bfactor(value = 17.022), Bfactor(value = 0.356), Bfactor(value = 1.056) ] ), List( [ Bfactor(value = 20.385), Bfactor(value = 2.548), Bfactor(value = 10.534), Bfactor(value = -4.262), Bfactor(value = 5.075), Bfactor(value = 2.555) ] ) ] ) != {#}: List( [ List( [ Bfactor(value = -4.861), Bfactor(value = -3.673), Bfactor(value = 14.354), Bfactor(value = 5.476), Bfactor(value = -5.000), Bfactor(value = 1.962) ] ) ] ) DIFFER Result: SOLUTIONS {*}: List( [ Solution(Molecule(space_group = 'C 1 2 1', ensemble = barstar, rotation = ( 76.54, 179.22, 76.96 ), translation = ( -0.00081, -0.61612, 0.99607 )), Molecule(space_group = 'C 1 2 1', ensemble = barnase, rotation = ( 41.21, 179.63, 40.35 ), translation = ( 0.00224, -0.59432, -0.00061 )), Molecule(space_group = 'C 1 2 1', ensemble = barnase, rotation = ( 176.73, 48.01, 3.73 ), translation = ( -0.03417, 1.30175, 0.54315 )), Molecule(space_group = 'C 1 2 1', ensemble = barstar, rotation = ( 230.87, 36.36, 44.50 ), translation = ( -0.22116, 1.52177, 0.59395 )), Molecule(space_group = 'C 1 2 1', ensemble = barnase, rotation = ( 232.55, 34.96, 45.11 ), translation = ( -0.22841, 0.48240, 0.58824 )), Molecule(space_group = 'C 1 2 1', ensemble = barstar, rotation = ( 180.81, 51.69, 0.16 ), translation = ( -0.04034, 1.28861, 0.58031 ))), Solution(Molecule(space_group = 'C 1 2 1', ensemble = barnase, rotation = ( 232.99, 34.88, 44.83 ), translation = ( -0.22903, 0.48069, 0.08952 )), Molecule(space_group = 'C 1 2 1', ensemble = barnase, rotation = ( 45.92, 179.20, 44.81 ), translation = ( 0.00266, -0.59407, 0.49757 )), Molecule(space_group = 'C 1 2 1', ensemble = barnase, rotation = ( 176.47, 48.08, 3.56 ), translation = ( -0.03230, 1.29732, 0.04559 )), Molecule(space_group = 'C 1 2 1', ensemble = barstar, rotation = ( 76.39, 179.35, 76.60 ), translation = ( -0.00011, -0.61317, 0.49650 )), Molecule(space_group = 'C 1 2 1', ensemble = barstar, rotation = ( 231.71, 36.57, 44.18 ), translation = ( -0.22307, 1.51268, 0.09618 ))), Solution(Molecule(space_group = 'C 1 2 1', ensemble = barnase, rotation = ( 236.24, 36.63, 44.34 ), translation = ( -0.23347, 0.17225, 0.09824 )), Molecule(space_group = 'C 1 2 1', ensemble = barnase, rotation = ( 75.23, 179.15, 73.79 ), translation = ( 0.00454, -0.59807, 0.49400 )), Molecule(space_group = 'C 1 2 1', ensemble = barnase, rotation = ( 176.80, 48.34, 4.53 ), translation = ( -0.03683, 1.30078, 0.03671 )), Molecule(space_group = 'C 1 2 1', ensemble = barstar, rotation = ( 90.70, 179.84, 90.69 ), translation = ( 0.00065, -0.61637, 0.49889 )), Molecule(space_group = 'C 1 2 1', ensemble = barstar, rotation = ( 232.84, 36.57, 44.20 ), translation = ( -0.22661, 1.48750, 0.09385 )), Molecule(space_group = 'C 1 2 1', ensemble = barstar, rotation = ( 181.25, 52.26, 0.28 ), translation = ( -0.04274, 1.28792, 0.08479 ))) ] ) != {#}: List( [ Solution(Molecule(space_group = 'C 1 2 1', ensemble = barstar, rotation = ( 76.54, 179.22, 76.96 ), translation = ( -0.00081, -0.61612, 0.99607 )), Molecule(space_group = 'C 1 2 1', ensemble = barnase, rotation = ( 41.21, 179.63, 40.35 ), translation = ( 0.00224, -0.59432, -0.00061 )), Molecule(space_group = 'C 1 2 1', ensemble = barnase, rotation = ( 176.73, 48.01, 3.73 ), translation = ( -0.03417, 1.30175, 0.54315 )), Molecule(space_group = 'C 1 2 1', ensemble = barstar, rotation = ( 230.87, 36.36, 44.50 ), translation = ( -0.22116, 1.52177, 0.59395 )), Molecule(space_group = 'C 1 2 1', ensemble = barnase, rotation = ( 232.55, 34.96, 45.11 ), translation = ( -0.22841, 0.48240, 0.58824 )), Molecule(space_group = 'C 1 2 1', ensemble = barstar, rotation = ( 180.81, 51.69, 0.16 ), translation = ( -0.04034, 1.28861, 0.58031 ))) ] ) DIFFER Disabled: SOLUTION_ANNOTATIONS == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 7, failures: 6, unknowns: 0, disabled: 0 sections, 1 tests ERROR: incorrect results ================================= Test 10: tst_rnp_barnase - script ================================= ============ Comparisons: ============ auto_pak_rnp_function: ---------------------- Result: SOLUTION_SCORES {*}: List( [ LLGScore(value = 940.90), LLGScore(value = 625.43), LLGScore(value = 466.82) ] ) == {#}: List( [ LLGScore(value = 940.90), LLGScore(value = 625.40), LLGScore(value = 466.80) ] ) EQUAL symmetry_information: --------------------- Result: UNIT_CELL {*}: List( [ CellAxis(value = 206.240), CellAxis(value = 43.510), CellAxis(value = 83.690), CellAngle(value = 90.00), CellAngle(value = 107.42), CellAngle(value = 90.00) ] ) == {#}: List( [ CellAxis(value = 206.240), CellAxis(value = 43.510), CellAxis(value = 83.690), CellAngle(value = 90.00), CellAngle(value = 107.42), CellAngle(value = 90.00) ] ) EQUAL solutions: ---------- Result: SOLUTION_COUNT {*}: Integer(value = 3) != {#}: Integer(value = 1) <3 different from 1> DIFFER Result: BFACTOR {*}: List( [ List( [ Bfactor(value = -4.861), Bfactor(value = -3.673), Bfactor(value = 14.354), Bfactor(value = 5.476), Bfactor(value = -5.000), Bfactor(value = 1.962) ] ), List( [ Bfactor(value = -9.328), Bfactor(value = -5.055), Bfactor(value = 17.022), Bfactor(value = 0.356), Bfactor(value = 1.056) ] ), List( [ Bfactor(value = 20.385), Bfactor(value = 2.548), Bfactor(value = 10.534), Bfactor(value = -4.262), Bfactor(value = 5.075), Bfactor(value = 2.555) ] ) ] ) != {#}: List( [ List( [ Bfactor(value = -4.861), Bfactor(value = -3.673), Bfactor(value = 14.354), Bfactor(value = 5.476), Bfactor(value = -5.000), Bfactor(value = 1.962) ] ) ] ) DIFFER Result: SOLUTIONS {*}: List( [ Solution(Molecule(space_group = 'C 1 2 1', ensemble = barstar, rotation = ( 76.54, 179.22, 76.96 ), translation = ( -0.00081, -0.61612, 0.99607 )), Molecule(space_group = 'C 1 2 1', ensemble = barnase, rotation = ( 41.21, 179.63, 40.35 ), translation = ( 0.00224, -0.59432, -0.00061 )), Molecule(space_group = 'C 1 2 1', ensemble = barnase, rotation = ( 176.73, 48.01, 3.73 ), translation = ( -0.03417, 1.30175, 0.54315 )), Molecule(space_group = 'C 1 2 1', ensemble = barstar, rotation = ( 230.87, 36.36, 44.50 ), translation = ( -0.22116, 1.52177, 0.59395 )), Molecule(space_group = 'C 1 2 1', ensemble = barnase, rotation = ( 232.55, 34.96, 45.11 ), translation = ( -0.22841, 0.48240, 0.58824 )), Molecule(space_group = 'C 1 2 1', ensemble = barstar, rotation = ( 180.81, 51.69, 0.16 ), translation = ( -0.04034, 1.28861, 0.58031 ))), Solution(Molecule(space_group = 'C 1 2 1', ensemble = barnase, rotation = ( 232.99, 34.88, 44.83 ), translation = ( -0.22903, 0.48069, 0.08952 )), Molecule(space_group = 'C 1 2 1', ensemble = barnase, rotation = ( 45.92, 179.20, 44.81 ), translation = ( 0.00266, -0.59407, 0.49757 )), Molecule(space_group = 'C 1 2 1', ensemble = barnase, rotation = ( 176.47, 48.08, 3.56 ), translation = ( -0.03230, 1.29732, 0.04559 )), Molecule(space_group = 'C 1 2 1', ensemble = barstar, rotation = ( 76.39, 179.35, 76.60 ), translation = ( -0.00011, -0.61317, 0.49650 )), Molecule(space_group = 'C 1 2 1', ensemble = barstar, rotation = ( 231.71, 36.57, 44.18 ), translation = ( -0.22307, 1.51268, 0.09618 ))), Solution(Molecule(space_group = 'C 1 2 1', ensemble = barnase, rotation = ( 236.24, 36.63, 44.34 ), translation = ( -0.23347, 0.17225, 0.09824 )), Molecule(space_group = 'C 1 2 1', ensemble = barnase, rotation = ( 75.23, 179.15, 73.79 ), translation = ( 0.00454, -0.59807, 0.49400 )), Molecule(space_group = 'C 1 2 1', ensemble = barnase, rotation = ( 176.80, 48.34, 4.53 ), translation = ( -0.03683, 1.30078, 0.03671 )), Molecule(space_group = 'C 1 2 1', ensemble = barstar, rotation = ( 90.70, 179.84, 90.69 ), translation = ( 0.00065, -0.61637, 0.49889 )), Molecule(space_group = 'C 1 2 1', ensemble = barstar, rotation = ( 232.84, 36.57, 44.20 ), translation = ( -0.22661, 1.48750, 0.09385 )), Molecule(space_group = 'C 1 2 1', ensemble = barstar, rotation = ( 181.25, 52.26, 0.28 ), translation = ( -0.04274, 1.28792, 0.08479 ))) ] ) != {#}: List( [ Solution(Molecule(space_group = 'C 1 2 1', ensemble = barstar, rotation = ( 76.54, 179.22, 76.96 ), translation = ( -0.00081, -0.61612, 0.99607 )), Molecule(space_group = 'C 1 2 1', ensemble = barnase, rotation = ( 41.20, 179.63, 40.35 ), translation = ( 0.00224, -0.59432, -0.00061 )), Molecule(space_group = 'C 1 2 1', ensemble = barnase, rotation = ( 176.73, 48.01, 3.73 ), translation = ( -0.03417, 1.30175, 0.54315 )), Molecule(space_group = 'C 1 2 1', ensemble = barstar, rotation = ( 230.87, 36.36, 44.50 ), translation = ( -0.22116, 1.52177, 0.59395 )), Molecule(space_group = 'C 1 2 1', ensemble = barnase, rotation = ( 232.55, 34.96, 45.11 ), translation = ( -0.22841, 0.48240, 0.58824 )), Molecule(space_group = 'C 1 2 1', ensemble = barstar, rotation = ( 180.81, 51.69, 0.16 ), translation = ( -0.04034, 1.28861, 0.58031 ))) ] ) DIFFER Disabled: SOLUTION_ANNOTATIONS vrms_refinement: ---------------- Result: VRMS_RMS {*}: List( [ List( [ List( [ VRMS(value = 0.598) ] ), List( [ VRMS(value = 0.580) ] ) ] ), List( [ List( [ VRMS(value = 0.579) ] ), List( [ VRMS(value = 0.590) ] ) ] ), List( [ List( [ VRMS(value = 0.998) ] ), List( [ VRMS(value = 0.834) ] ) ] ) ] ) != {#}: List( [ List( [ List( [ VRMS(value = 0.599) ] ), List( [ VRMS(value = 0.580) ] ) ] ) ] ) DIFFER Result: VRMS_ENSEMBLE {*}: List( [ List( [ Text(value = barnase), Text(value = barstar) ] ), List( [ Text(value = barnase), Text(value = barstar) ] ), List( [ Text(value = barnase), Text(value = barstar) ] ) ] ) != {#}: List( [ List( [ Text(value = barnase), Text(value = barstar) ] ) ] ) DIFFER == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 7, failures: 5, unknowns: 0, disabled: 0 sections, 1 tests ERROR: incorrect results ============================= Test 11: tst_mr_atom - python ============================= ============ Comparisons: ============ ep_dataset_statistics: ---------------------- Result: MILLER_SIZE {*}: Integer(value = 32226) == {#}: Integer(value = 32226) EQUAL ep_phasing_statistics: ---------------------- Result: LLG {*}: SAD_LLG(value = -1208.3) == {#}: SAD_LLG(value = -1208.3) EQUAL Result: ATOMS_COUNT {*}: Integer(value = 2) == {#}: Integer(value = 2) EQUAL Result: ATOMS {*}: AtomSet(Atom 'S'(coords = ( 0.90751, 0.39970, 0.35138 ), occ = 3.592, uiso = 0.066), Atom 'S'(coords = ( 0.55209, 0.46316, 0.04472 ), occ = 0.973, uiso = 0.072)) == {#}: AtomSet(Atom 'S'(coords = ( 0.90751, 0.39970, 0.35138 ), occ = 3.592, uiso = 0.066), Atom 'S'(coords = ( 0.55209, 0.46316, 0.04472 ), occ = 0.973, uiso = 0.072)) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 4, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK ============================= Test 12: tst_mr_atom - script ============================= ============ Comparisons: ============ ep_dataset_statistics: ---------------------- Result: MILLER_SIZE {*}: Integer(value = 32226) == {#}: Integer(value = 32226) EQUAL ep_phasing_statistics: ---------------------- Result: LLG {*}: SAD_LLG(value = -1208.3) == {#}: SAD_LLG(value = -1208.3) EQUAL Result: ATOMS_COUNT {*}: Integer(value = 2) == {#}: Integer(value = 2) EQUAL Result: ATOMS {*}: AtomSet(Atom 'S'(coords = ( 0.90751, 0.39970, 0.35138 ), occ = 3.592, uiso = 0.066), Atom 'S'(coords = ( 0.55209, 0.46316, 0.04472 ), occ = 0.973, uiso = 0.072)) == {#}: AtomSet(Atom 'S'(coords = ( 0.90750, 0.39970, 0.35140 ), occ = 3.590, uiso = 0.066), Atom 'S'(coords = ( 0.55210, 0.46320, 0.04470 ), occ = 0.970, uiso = 0.072)) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 4, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK =============================== Test 13: tstb_ep_ybmbp - python =============================== ============ Comparisons: ============ sad_specific_statistics: ------------------------ Result: F_PRIME {*}: List( [ ScatteringFactor(value = -19.70) ] ) == {#}: List( [ ScatteringFactor(value = -19.70) ] ) EQUAL Result: F_ELEM {*}: List( [ Text(value = YB) ] ) == {#}: List( [ Text(value = YB) ] ) EQUAL Result: F_DOUBLEPRIME {*}: List( [ ScatteringFactor(value = 23.69) ] ) == {#}: List( [ ScatteringFactor(value = 23.69) ] ) EQUAL ep_dataset_statistics: ---------------------- Result: MILLER_SIZE {*}: Integer(value = 9955) == {#}: Integer(value = 9955) EQUAL ep_phasing_statistics: ---------------------- Result: LLG {*}: SAD_LLG(value = -3705.8) == {#}: SAD_LLG(value = -3705.8) EQUAL Result: ATOMS_COUNT {*}: Integer(value = 4) == {#}: Integer(value = 4) EQUAL Result: ATOMS {*}: AtomSet(Atom 'YB'(coords = ( -0.26695, -0.49333, -0.38795 ), occ = 1.164, uiso = -1.000), Atom 'YB'(coords = ( 0.13020, 0.47982, -0.26698 ), occ = 0.966, uiso = 0.151), Atom 'YB'(coords = ( 0.02337, 0.42927, -0.33406 ), occ = 1.126, uiso = -1.000), Atom 'YB'(coords = ( 0.15181, 0.00340, -0.46847 ), occ = 0.824, uiso = 0.086)) == {#}: AtomSet(Atom 'YB'(coords = ( -0.26695, -0.49333, -0.38795 ), occ = 1.164, uiso = -1.000), Atom 'YB'(coords = ( 0.13020, 0.47982, -0.26698 ), occ = 0.966, uiso = 0.151), Atom 'YB'(coords = ( 0.02337, 0.42927, -0.33406 ), occ = 1.126, uiso = -1.000), Atom 'YB'(coords = ( 0.15181, 0.00340, -0.46847 ), occ = 0.824, uiso = 0.086)) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK =============================== Test 14: tstb_ep_ybmbp - script =============================== ============ Comparisons: ============ sad_specific_statistics: ------------------------ Result: F_PRIME {*}: List( [ ScatteringFactor(value = -19.70) ] ) == {#}: List( [ ScatteringFactor(value = -19.70) ] ) EQUAL Result: F_ELEM {*}: List( [ Text(value = YB) ] ) == {#}: List( [ Text(value = YB) ] ) EQUAL Result: F_DOUBLEPRIME {*}: List( [ ScatteringFactor(value = 23.69) ] ) == {#}: List( [ ScatteringFactor(value = 23.69) ] ) EQUAL ep_dataset_statistics: ---------------------- Result: MILLER_SIZE {*}: Integer(value = 9955) == {#}: Integer(value = 9955) EQUAL ep_phasing_statistics: ---------------------- Result: LLG {*}: SAD_LLG(value = -3705.8) == {#}: SAD_LLG(value = -3705.8) EQUAL Result: ATOMS_COUNT {*}: Integer(value = 4) == {#}: Integer(value = 4) EQUAL Result: ATOMS {*}: AtomSet(Atom 'YB'(coords = ( -0.26695, -0.49333, -0.38795 ), occ = 1.164, uiso = -1.000), Atom 'YB'(coords = ( 0.13020, 0.47982, -0.26698 ), occ = 0.966, uiso = 0.151), Atom 'YB'(coords = ( 0.02337, 0.42927, -0.33406 ), occ = 1.126, uiso = -1.000), Atom 'YB'(coords = ( 0.15181, 0.00340, -0.46847 ), occ = 0.824, uiso = 0.086)) == {#}: AtomSet(Atom 'YB'(coords = ( 0.26690, 0.49330, 0.38790 ), occ = 1.160, uiso = -1.000), Atom 'YB'(coords = ( -0.13020, -0.47980, 0.26700 ), occ = 0.970, uiso = 0.151), Atom 'YB'(coords = ( -0.02340, -0.42930, 0.33410 ), occ = 1.130, uiso = -1.000), Atom 'YB'(coords = ( -0.15180, -0.00340, 0.46850 ), occ = 0.820, uiso = 0.086)) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK ===================================== Test 15: tst_auto_beta_prune - python ===================================== ============ Comparisons: ============ auto_pak_rnp_function: ---------------------- Result: SOLUTION_SCORES {*}: List( [ LLGScore(value = 479.68) ] ) == {#}: List( [ LLGScore(value = 479.57) ] ) EQUAL vrms_refinement: ---------------- Result: VRMS_ENSEMBLE {*}: List( [ List( [ Text(value = beta1[2]), Text(value = beta2[1]) ] ) ] ) == {#}: List( [ List( [ Text(value = beta1[2]), Text(value = beta2[1]) ] ) ] ) EQUAL Result: VRMS_RMS {*}: List( [ List( [ List( [ VRMS(value = 0.945) ] ), List( [ VRMS(value = 0.708) ] ) ] ) ] ) == {#}: List( [ List( [ List( [ VRMS(value = 0.945) ] ), List( [ VRMS(value = 0.708) ] ) ] ) ] ) EQUAL symmetry_information: --------------------- Result: UNIT_CELL {*}: List( [ CellAxis(value = 75.110), CellAxis(value = 75.110), CellAxis(value = 133.310), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 120.00) ] ) == {#}: List( [ CellAxis(value = 75.110), CellAxis(value = 75.110), CellAxis(value = 133.310), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 120.00) ] ) EQUAL solutions: ---------- Result: SOLUTION_ANNOTATIONS {*}: List( [ Text(value = RFZ=6.7 TFZ=14.2 PAK=0 LLG=178 TFZ==15.8 RFZ=5.4 TFZ=18.5 PAK=15 LLG=480 TFZ==21.5 OCC=514 PAK=8 PAK=8 LLG=480 TFZ==21.5) ] ) == {#}: List( [ Text(value = RFZ=6.7 TFZ=14.2 PAK=0 LLG=178 TFZ==15.8 RFZ=5.4 TFZ=18.5 PAK=15 LLG=480 TFZ==21.5 OCC=514 PAK=8 PAK=8 LLG=480 TFZ==21.5) ] ) EQUAL Result: SOLUTION_COUNT {*}: Integer(value = 1) == {#}: Integer(value = 1) EQUAL Result: BFACTOR {*}: List( [ List( [ Bfactor(value = -0.648), Bfactor(value = 0.381) ] ) ] ) == {#}: List( [ List( [ Bfactor(value = -0.622), Bfactor(value = 0.379) ] ) ] ) EQUAL Result: SOLUTIONS {*}: List( [ Solution(Molecule(space_group = 'P 32 2 1', ensemble = beta2, rotation = ( 200.30, 41.75, 183.31 ), translation = ( -0.49425, -0.15062, -0.28296 )), Molecule(space_group = 'P 32 2 1', ensemble = beta1, rotation = ( 202.93, 39.60, 183.51 ), translation = ( -0.51011, -0.16558, -0.27964 ))) ] ) == {#}: List( [ Solution(Molecule(space_group = 'P 32 2 1', ensemble = beta2, rotation = ( 200.30, 41.75, 183.32 ), translation = ( -0.49414, -0.15063, -0.28295 )), Molecule(space_group = 'P 32 2 1', ensemble = beta1, rotation = ( 202.93, 39.59, 183.51 ), translation = ( -0.51019, -0.16561, -0.27962 ))) ] ) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK ===================================== Test 16: tst_auto_beta_prune - script ===================================== ============ Comparisons: ============ auto_pak_rnp_function: ---------------------- Result: SOLUTION_SCORES {*}: List( [ LLGScore(value = 479.68) ] ) == {#}: List( [ LLGScore(value = 479.60) ] ) EQUAL symmetry_information: --------------------- Result: UNIT_CELL {*}: List( [ CellAxis(value = 75.110), CellAxis(value = 75.110), CellAxis(value = 133.310), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 120.00) ] ) == {#}: List( [ CellAxis(value = 75.110), CellAxis(value = 75.110), CellAxis(value = 133.310), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 120.00) ] ) EQUAL solutions: ---------- Result: SOLUTION_ANNOTATIONS {*}: List( [ Text(value = RFZ=6.7 TFZ=14.2 PAK=0 LLG=178 TFZ==15.8 RFZ=5.4 TFZ=18.5 PAK=15 LLG=480 TFZ==21.5 OCC=514 PAK=8 PAK=8 LLG=480 TFZ==21.5) ] ) == {#}: List( [ Text(value = RFZ=6.7 TFZ=14.2 PAK=0 LLG=178 TFZ==15.8 RFZ=5.4 TFZ=18.5 PAK=15 LLG=480 TFZ==21.5 OCC=514 PAK=8 PAK=8 LLG=480 TFZ==21.5) ] ) EQUAL Result: SOLUTION_COUNT {*}: Integer(value = 1) == {#}: Integer(value = 1) EQUAL Result: BFACTOR {*}: List( [ List( [ Bfactor(value = -0.648), Bfactor(value = 0.381) ] ) ] ) == {#}: List( [ List( [ Bfactor(value = -0.622), Bfactor(value = 0.379) ] ) ] ) EQUAL Result: SOLUTIONS {*}: List( [ Solution(Molecule(space_group = 'P 32 2 1', ensemble = beta2, rotation = ( 200.30, 41.75, 183.31 ), translation = ( -0.49425, -0.15062, -0.28296 )), Molecule(space_group = 'P 32 2 1', ensemble = beta1, rotation = ( 202.93, 39.60, 183.51 ), translation = ( -0.51011, -0.16558, -0.27964 ))) ] ) == {#}: List( [ Solution(Molecule(space_group = 'P 32 2 1', ensemble = beta2, rotation = ( 200.30, 41.75, 183.31 ), translation = ( -0.49414, -0.15063, -0.28295 )), Molecule(space_group = 'P 32 2 1', ensemble = beta1, rotation = ( 202.93, 39.59, 183.51 ), translation = ( -0.51019, -0.16561, -0.27962 ))) ] ) EQUAL vrms_refinement: ---------------- Result: VRMS_RMS {*}: List( [ List( [ List( [ VRMS(value = 0.945) ] ), List( [ VRMS(value = 0.708) ] ) ] ) ] ) == {#}: List( [ List( [ List( [ VRMS(value = 0.944) ] ), List( [ VRMS(value = 0.708) ] ) ] ) ] ) EQUAL Result: VRMS_ENSEMBLE {*}: List( [ List( [ Text(value = beta1[2]), Text(value = beta2[1]) ] ) ] ) == {#}: List( [ List( [ Text(value = beta1[2]), Text(value = beta2[1]) ] ) ] ) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK ============================== Test 17: tst_brf_toxd - python ============================== ============ Comparisons: ============ rotation_function: ------------------ Result: SOLUTION_COUNT {*}: Integer(value = 7) == {#}: Integer(value = 7) EQUAL Result: SOLUTION_ANNOTATION {*}: Text(value = ) == {#}: Text(value = ) EQUAL Result: SOLUTIONS {*}: List( [ RotationPeak(ensemble = toxd,rotation = ( 128.61, 34.92, 230.70 )), RotationPeak(ensemble = toxd,rotation = ( 144.04, 21.96, 201.93 )), RotationPeak(ensemble = toxd,rotation = ( 119.57, 15.48, 229.10 )), RotationPeak(ensemble = toxd,rotation = ( 77.86, 41.40, 129.13 )), RotationPeak(ensemble = toxd,rotation = ( 109.99, 47.88, 220.61 )), RotationPeak(ensemble = toxd,rotation = ( 138.14, 41.40, 223.09 )), RotationPeak(ensemble = toxd,rotation = ( 137.04, 21.96, 194.93 )) ] ) == {#}: List( [ RotationPeak(ensemble = toxd,rotation = ( 128.61, 34.92, 230.70 )), RotationPeak(ensemble = toxd,rotation = ( 144.04, 21.96, 201.93 )), RotationPeak(ensemble = toxd,rotation = ( 119.57, 15.48, 229.10 )), RotationPeak(ensemble = toxd,rotation = ( 77.86, 41.40, 129.13 )), RotationPeak(ensemble = toxd,rotation = ( 109.99, 47.88, 220.61 )), RotationPeak(ensemble = toxd,rotation = ( 138.14, 41.40, 223.09 )), RotationPeak(ensemble = toxd,rotation = ( 137.04, 21.96, 194.93 )) ] ) EQUAL Result: SOLUTION_SCORES {*}: List( [ RFScore(value = 11.466), RFScore(value = 9.680), RFScore(value = 6.676), RFScore(value = 5.512), RFScore(value = 2.138), RFScore(value = 1.740), RFScore(value = 1.113) ] ) == {#}: List( [ RFScore(value = 11.466), RFScore(value = 9.680), RFScore(value = 6.676), RFScore(value = 5.512), RFScore(value = 2.138), RFScore(value = 1.740), RFScore(value = 1.113) ] ) EQUAL Result: SOLUTION_Z_SCORES {*}: List( [ ZScore(value = 4.3298), ZScore(value = 4.1446), ZScore(value = 3.8330), ZScore(value = 3.7122), ZScore(value = 3.3621), ZScore(value = 3.3209), ZScore(value = 3.2558) ] ) == {#}: List( [ ZScore(value = 4.3298), ZScore(value = 4.1446), ZScore(value = 3.8330), ZScore(value = 3.7122), ZScore(value = 3.3621), ZScore(value = 3.3209), ZScore(value = 3.2558) ] ) EQUAL symmetry_information: --------------------- Result: UNIT_CELL {*}: List( [ CellAxis(value = 73.582), CellAxis(value = 38.733), CellAxis(value = 23.189), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) == {#}: List( [ CellAxis(value = 73.582), CellAxis(value = 38.733), CellAxis(value = 23.189), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 6, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK ============================== Test 18: tst_brf_toxd - script ============================== ============ Comparisons: ============ rotation_function: ------------------ Result: SOLUTION_COUNT {*}: Integer(value = 7) == {#}: Integer(value = 7) EQUAL Result: SOLUTION_ANNOTATION {*}: Text(value = ) == {#}: Text(value = ) EQUAL Result: SOLUTIONS {*}: List( [ RotationPeak(ensemble = toxd,rotation = ( 128.61, 34.92, 230.70 )), RotationPeak(ensemble = toxd,rotation = ( 144.04, 21.96, 201.93 )), RotationPeak(ensemble = toxd,rotation = ( 119.57, 15.48, 229.10 )), RotationPeak(ensemble = toxd,rotation = ( 77.86, 41.40, 129.13 )), RotationPeak(ensemble = toxd,rotation = ( 109.99, 47.88, 220.61 )), RotationPeak(ensemble = toxd,rotation = ( 138.14, 41.40, 223.09 )), RotationPeak(ensemble = toxd,rotation = ( 137.04, 21.96, 194.93 )) ] ) == {#}: List( [ RotationPeak(ensemble = toxd,rotation = ( 128.61, 34.92, 230.70 )), RotationPeak(ensemble = toxd,rotation = ( 144.04, 21.96, 201.93 )), RotationPeak(ensemble = toxd,rotation = ( 119.57, 15.48, 229.10 )), RotationPeak(ensemble = toxd,rotation = ( 77.86, 41.40, 129.13 )), RotationPeak(ensemble = toxd,rotation = ( 109.99, 47.88, 220.61 )), RotationPeak(ensemble = toxd,rotation = ( 138.14, 41.40, 223.09 )), RotationPeak(ensemble = toxd,rotation = ( 137.04, 21.96, 194.93 )) ] ) EQUAL Result: SOLUTION_SCORES {*}: List( [ RFScore(value = 11.466), RFScore(value = 9.680), RFScore(value = 6.676), RFScore(value = 5.512), RFScore(value = 2.138), RFScore(value = 1.740), RFScore(value = 1.113) ] ) == {#}: List( [ RFScore(value = 11.470), RFScore(value = 9.680), RFScore(value = 6.680), RFScore(value = 5.510), RFScore(value = 2.140), RFScore(value = 1.740), RFScore(value = 1.110) ] ) EQUAL Result: SOLUTION_Z_SCORES {*}: List( [ ZScore(value = 4.3298), ZScore(value = 4.1446), ZScore(value = 3.8330), ZScore(value = 3.7122), ZScore(value = 3.3621), ZScore(value = 3.3209), ZScore(value = 3.2558) ] ) == {#}: List( [ ZScore(value = 4.3300), ZScore(value = 4.1400), ZScore(value = 3.8300), ZScore(value = 3.7100), ZScore(value = 3.3600), ZScore(value = 3.3200), ZScore(value = 3.2600) ] ) EQUAL symmetry_information: --------------------- Result: UNIT_CELL {*}: List( [ CellAxis(value = 73.582), CellAxis(value = 38.733), CellAxis(value = 23.189), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) == {#}: List( [ CellAxis(value = 73.580), CellAxis(value = 38.730), CellAxis(value = 23.190), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 6, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK ================================= Test 19: tst_tncs_gideon - python ================================= ============ Comparisons: ============ auto_pak_rnp_function: ---------------------- Result: SOLUTION_SCORES {*}: List( [ LLGScore(value = 87.08) ] ) == {#}: List( [ LLGScore(value = 86.92) ] ) EQUAL vrms_refinement: ---------------- Result: VRMS_ENSEMBLE {*}: List( [ List( [ Text(value = 2c1g_trim) ] ) ] ) == {#}: List( [ List( [ Text(value = 2c1g_trim) ] ) ] ) EQUAL Result: VRMS_RMS {*}: List( [ List( [ List( [ VRMS(value = 1.549) ] ) ] ) ] ) == {#}: List( [ List( [ List( [ VRMS(value = 1.547) ] ) ] ) ] ) EQUAL symmetry_information: --------------------- Result: UNIT_CELL {*}: List( [ CellAxis(value = 47.905), CellAxis(value = 95.538), CellAxis(value = 89.842), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) == {#}: List( [ CellAxis(value = 47.905), CellAxis(value = 95.538), CellAxis(value = 89.842), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) EQUAL solutions: ---------- Result: SOLUTION_ANNOTATIONS {*}: List( [ Text(value = RFZ=3.9 TFZ=8.5 +TNCS PAK=2 LLG=84 LLG=87 PAK=2 LLG=87) ] ) != {#}: List( [ Text(value = RFZ=3.9 TFZ=8.2 +TNCS PAK=2 LLG=83 LLG=87 PAK=2 LLG=87) ] ) DIFFER Result: SOLUTION_COUNT {*}: Integer(value = 1) == {#}: Integer(value = 1) EQUAL Result: BFACTOR {*}: List( [ List( [ Bfactor(value = 6.748), Bfactor(value = 6.748) ] ) ] ) == {#}: List( [ List( [ Bfactor(value = 6.748), Bfactor(value = 6.748) ] ) ] ) EQUAL Result: SOLUTIONS {*}: List( [ Solution(Molecule(space_group = 'P 21 21 21', ensemble = 2c1g_trim, rotation = ( 274.08, 60.20, 61.19 ), translation = ( -0.60129, -0.49911, -0.39721 )), Molecule(space_group = 'P 21 21 21', ensemble = 2c1g_trim, rotation = ( 86.08, 121.90, 240.68 ), translation = ( -1.10751, 0.38013, -0.11481 ))) ] ) != {#}: List( [ Solution(Molecule(space_group = 'P 21 21 21', ensemble = 2c1g_trim, rotation = ( 93.93, 58.13, 60.75 ), translation = ( 0.60671, 0.38039, -0.38582 )), Molecule(space_group = 'P 21 21 21', ensemble = 2c1g_trim, rotation = ( 265.93, 119.73, 241.25 ), translation = ( 0.10071, -0.49896, -0.10191 ))) ] ) DIFFER == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 8, failures: 2, unknowns: 0, disabled: 0 sections, 0 tests ERROR: incorrect results ================================= Test 20: tst_tncs_gideon - script ================================= ============ Comparisons: ============ auto_pak_rnp_function: ---------------------- Result: SOLUTION_SCORES {*}: List( [ LLGScore(value = 87.08) ] ) == {#}: List( [ LLGScore(value = 86.90) ] ) EQUAL symmetry_information: --------------------- Result: UNIT_CELL {*}: List( [ CellAxis(value = 47.905), CellAxis(value = 95.538), CellAxis(value = 89.842), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) == {#}: List( [ CellAxis(value = 47.900), CellAxis(value = 95.540), CellAxis(value = 89.840), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) EQUAL solutions: ---------- Result: SOLUTION_ANNOTATIONS {*}: List( [ Text(value = RFZ=3.9 TFZ=8.5 +TNCS PAK=2 LLG=84 LLG=87 PAK=2 LLG=87) ] ) != {#}: List( [ Text(value = RFZ=3.9 TFZ=8.2 +TNCS PAK=2 LLG=83 LLG=87 PAK=2 LLG=87) ] ) DIFFER Result: SOLUTION_COUNT {*}: Integer(value = 1) == {#}: Integer(value = 1) EQUAL Result: BFACTOR {*}: List( [ List( [ Bfactor(value = 6.748), Bfactor(value = 6.748) ] ) ] ) == {#}: List( [ List( [ Bfactor(value = 6.748), Bfactor(value = 6.748) ] ) ] ) EQUAL Result: SOLUTIONS {*}: List( [ Solution(Molecule(space_group = 'P 21 21 21', ensemble = 2c1g_trim, rotation = ( 274.08, 60.20, 61.19 ), translation = ( -0.60129, -0.49911, -0.39721 )), Molecule(space_group = 'P 21 21 21', ensemble = 2c1g_trim, rotation = ( 86.08, 121.90, 240.68 ), translation = ( -1.10751, 0.38013, -0.11481 ))) ] ) != {#}: List( [ Solution(Molecule(space_group = 'P 21 21 21', ensemble = 2c1g_trim, rotation = ( 93.93, 58.13, 60.75 ), translation = ( 0.60671, 0.38039, -0.38582 )), Molecule(space_group = 'P 21 21 21', ensemble = 2c1g_trim, rotation = ( 265.94, 119.73, 241.25 ), translation = ( 0.10071, -0.49896, -0.10191 ))) ] ) DIFFER vrms_refinement: ---------------- Result: VRMS_RMS {*}: List( [ List( [ List( [ VRMS(value = 1.549) ] ) ] ) ] ) == {#}: List( [ List( [ List( [ VRMS(value = 1.547) ] ) ] ) ] ) EQUAL Result: VRMS_ENSEMBLE {*}: List( [ List( [ Text(value = 2c1g_trim) ] ) ] ) == {#}: List( [ List( [ Text(value = 2c1g_trim) ] ) ] ) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 8, failures: 2, unknowns: 0, disabled: 0 sections, 0 tests ERROR: incorrect results ======================================== Test 21: tst_auto_overlap_shift - python ======================================== ============ Comparisons: ============ auto_pak_rnp_function: ---------------------- Result: SOLUTION_SCORES {*}: List( [ LLGScore(value = 689.87) ] ) == {#}: List( [ LLGScore(value = 689.15) ] ) EQUAL vrms_refinement: ---------------- Result: VRMS_ENSEMBLE {*}: List( [ List( [ Text(value = overlapshift) ] ) ] ) == {#}: List( [ List( [ Text(value = overlapshift) ] ) ] ) EQUAL Result: VRMS_RMS {*}: List( [ List( [ List( [ VRMS(value = 0.530) ] ) ] ) ] ) == {#}: List( [ List( [ List( [ VRMS(value = 0.530) ] ) ] ) ] ) EQUAL symmetry_information: --------------------- Result: UNIT_CELL {*}: List( [ CellAxis(value = 146.650), CellAxis(value = 253.960), CellAxis(value = 72.690), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) == {#}: List( [ CellAxis(value = 146.650), CellAxis(value = 253.960), CellAxis(value = 72.690), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) EQUAL solutions: ---------- Result: SOLUTION_ANNOTATIONS {*}: List( [ Text(value = RFZ=7.5 TFZ=12.5 PAK=0 LLG=250 TFZ==16.4 RFZ=3.9 TFZ=24.8 PAK=1 LLG=520 TFZ==22.4 LLG=690 TFZ==26.4 PAK=1 LLG=690 TFZ==26.4) ] ) != {#}: List( [ Text(value = RFZ=7.5 TFZ=12.5 PAK=0 LLG=250 TFZ==16.4 RFZ=3.9 TFZ=24.8 PAK=1 LLG=520 TFZ==22.4 LLG=690 TFZ==26.4 PAK=1 LLG=689 TFZ==26.2) ] ) DIFFER Result: SOLUTION_COUNT {*}: Integer(value = 1) == {#}: Integer(value = 1) EQUAL Result: BFACTOR {*}: List( [ List( [ Bfactor(value = 9.366), Bfactor(value = 9.366) ] ) ] ) == {#}: List( [ List( [ Bfactor(value = 9.366), Bfactor(value = 9.366) ] ) ] ) EQUAL Result: SOLUTIONS {*}: List( [ Solution(Molecule(space_group = 'P 21 21 2', ensemble = overlapshift, rotation = ( 215.53, 91.95, 270.06 ), translation = ( -0.26279, 0.15305, 0.15141 )), Molecule(space_group = 'P 21 21 2', ensemble = overlapshift, rotation = ( 107.33, 90.43, 271.03 ), translation = ( -0.59480, 0.41261, -0.09687 ))) ] ) == {#}: List( [ Solution(Molecule(space_group = 'P 21 21 2', ensemble = overlapshift, rotation = ( 215.53, 91.95, 270.06 ), translation = ( -0.26276, 0.15304, 0.15136 )), Molecule(space_group = 'P 21 21 2', ensemble = overlapshift, rotation = ( 107.39, 90.67, 270.80 ), translation = ( -0.59519, 0.41272, -0.09703 ))) ] ) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 8, failures: 1, unknowns: 0, disabled: 0 sections, 0 tests ERROR: incorrect results ======================================== Test 22: tst_auto_overlap_shift - script ======================================== ============ Comparisons: ============ auto_pak_rnp_function: ---------------------- Result: SOLUTION_SCORES {*}: List( [ LLGScore(value = 689.87) ] ) == {#}: List( [ LLGScore(value = 689.20) ] ) EQUAL symmetry_information: --------------------- Result: UNIT_CELL {*}: List( [ CellAxis(value = 146.650), CellAxis(value = 253.960), CellAxis(value = 72.690), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) == {#}: List( [ CellAxis(value = 146.650), CellAxis(value = 253.960), CellAxis(value = 72.690), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) EQUAL solutions: ---------- Result: SOLUTION_ANNOTATIONS {*}: List( [ Text(value = RFZ=7.5 TFZ=12.5 PAK=0 LLG=250 TFZ==16.4 RFZ=3.9 TFZ=24.8 PAK=1 LLG=520 TFZ==22.4 LLG=690 TFZ==26.4 PAK=1 LLG=690 TFZ==26.4) ] ) != {#}: List( [ Text(value = RFZ=7.5 TFZ=12.5 PAK=0 LLG=250 TFZ==16.4 RFZ=3.9 TFZ=24.8 PAK=1 LLG=520 TFZ==22.4 LLG=690 TFZ==26.4 PAK=1 LLG=689 TFZ==26.2) ] ) DIFFER Result: SOLUTION_COUNT {*}: Integer(value = 1) == {#}: Integer(value = 1) EQUAL Result: BFACTOR {*}: List( [ List( [ Bfactor(value = 9.366), Bfactor(value = 9.366) ] ) ] ) == {#}: List( [ List( [ Bfactor(value = 9.366), Bfactor(value = 9.366) ] ) ] ) EQUAL Result: SOLUTIONS {*}: List( [ Solution(Molecule(space_group = 'P 21 21 2', ensemble = overlapshift, rotation = ( 215.53, 91.95, 270.06 ), translation = ( -0.26279, 0.15305, 0.15141 )), Molecule(space_group = 'P 21 21 2', ensemble = overlapshift, rotation = ( 107.33, 90.43, 271.03 ), translation = ( -0.59480, 0.41261, -0.09687 ))) ] ) == {#}: List( [ Solution(Molecule(space_group = 'P 21 21 2', ensemble = overlapshift, rotation = ( 215.53, 91.95, 270.06 ), translation = ( -0.26276, 0.15304, 0.15136 )), Molecule(space_group = 'P 21 21 2', ensemble = overlapshift, rotation = ( 107.39, 90.67, 270.80 ), translation = ( -0.59519, 0.41272, -0.09703 ))) ] ) EQUAL vrms_refinement: ---------------- Result: VRMS_RMS {*}: List( [ List( [ List( [ VRMS(value = 0.530) ] ) ] ) ] ) == {#}: List( [ List( [ List( [ VRMS(value = 0.527) ] ) ] ) ] ) EQUAL Result: VRMS_ENSEMBLE {*}: List( [ List( [ Text(value = overlapshift) ] ) ] ) == {#}: List( [ List( [ Text(value = overlapshift) ] ) ] ) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 8, failures: 1, unknowns: 0, disabled: 0 sections, 0 tests ERROR: incorrect results ================================== Test 23: tst_auto_ed_toxd - python ================================== ============ Comparisons: ============ auto_pak_rnp_function: ---------------------- Result: SOLUTION_SCORES {*}: List( [ LLGScore(value = 68.38) ] ) == {#}: List( [ LLGScore(value = 68.38) ] ) EQUAL vrms_refinement: ---------------- Result: VRMS_ENSEMBLE {*}: List( [ List( [ Text(value = toxd_ed) ] ) ] ) == {#}: List( [ List( [ Text(value = toxd_ed) ] ) ] ) EQUAL Result: VRMS_RMS {*}: List( [ List( [ List( [ VRMS(value = 0.804) ] ) ] ) ] ) == {#}: List( [ List( [ List( [ VRMS(value = 0.804) ] ) ] ) ] ) EQUAL symmetry_information: --------------------- Result: UNIT_CELL {*}: List( [ CellAxis(value = 73.582), CellAxis(value = 38.733), CellAxis(value = 23.189), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) == {#}: List( [ CellAxis(value = 73.582), CellAxis(value = 38.733), CellAxis(value = 23.189), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) EQUAL solutions: ---------- Result: SOLUTION_ANNOTATIONS {*}: List( [ Text(value = RFZ=5.3 TFZ=6.7 PAK=0 LLG=68 TFZ==6.4 LLG=68 TFZ==6.4 PAK=0 LLG=68 TFZ==6.4) ] ) == {#}: List( [ Text(value = RFZ=5.3 TFZ=6.7 PAK=0 LLG=68 TFZ==6.4 LLG=68 TFZ==6.4 PAK=0 LLG=68 TFZ==6.4) ] ) EQUAL Result: SOLUTION_COUNT {*}: Integer(value = 1) == {#}: Integer(value = 1) EQUAL Result: BFACTOR {*}: List( [ List( [ Bfactor(value = 0.100) ] ) ] ) == {#}: List( [ List( [ Bfactor(value = 0.100) ] ) ] ) EQUAL Result: SOLUTIONS {*}: List( [ Solution(Molecule(space_group = 'P 21 21 21', ensemble = toxd_ed, rotation = ( 22.28, 0.98, 337.17 ), translation = ( -0.00277, -0.00275, 0.01351 ))) ] ) == {#}: List( [ Solution(Molecule(space_group = 'P 21 21 21', ensemble = toxd_ed, rotation = ( 22.30, 0.98, 337.16 ), translation = ( -0.00277, -0.00276, 0.01349 ))) ] ) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK ================================== Test 24: tst_auto_ed_toxd - script ================================== ============ Comparisons: ============ auto_pak_rnp_function: ---------------------- Result: SOLUTION_SCORES {*}: List( [ LLGScore(value = 68.38) ] ) == {#}: List( [ LLGScore(value = 68.40) ] ) EQUAL symmetry_information: --------------------- Result: UNIT_CELL {*}: List( [ CellAxis(value = 73.582), CellAxis(value = 38.733), CellAxis(value = 23.189), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) == {#}: List( [ CellAxis(value = 73.580), CellAxis(value = 38.730), CellAxis(value = 23.190), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) EQUAL solutions: ---------- Result: SOLUTION_ANNOTATIONS {*}: List( [ Text(value = RFZ=5.3 TFZ=6.7 PAK=0 LLG=68 TFZ==6.4 LLG=68 TFZ==6.4 PAK=0 LLG=68 TFZ==6.4) ] ) == {#}: List( [ Text(value = RFZ=5.3 TFZ=6.7 PAK=0 LLG=68 TFZ==6.4 LLG=68 TFZ==6.4 PAK=0 LLG=68 TFZ==6.4) ] ) EQUAL Result: SOLUTION_COUNT {*}: Integer(value = 1) == {#}: Integer(value = 1) EQUAL Result: BFACTOR {*}: List( [ List( [ Bfactor(value = 0.100) ] ) ] ) == {#}: List( [ List( [ Bfactor(value = 0.100) ] ) ] ) EQUAL Result: SOLUTIONS {*}: List( [ Solution(Molecule(space_group = 'P 21 21 21', ensemble = toxd_ed, rotation = ( 22.28, 0.98, 337.17 ), translation = ( -0.00277, -0.00275, 0.01351 ))) ] ) == {#}: List( [ Solution(Molecule(space_group = 'P 21 21 21', ensemble = toxd_ed, rotation = ( 22.30, 0.98, 337.16 ), translation = ( -0.00277, -0.00276, 0.01349 ))) ] ) EQUAL vrms_refinement: ---------------- Result: VRMS_RMS {*}: List( [ List( [ List( [ VRMS(value = 0.804) ] ) ] ) ] ) == {#}: List( [ List( [ List( [ VRMS(value = 0.804) ] ) ] ) ] ) EQUAL Result: VRMS_ENSEMBLE {*}: List( [ List( [ Text(value = toxd_ed) ] ) ] ) == {#}: List( [ List( [ Text(value = toxd_ed) ] ) ] ) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK ================================== Test 25: tst_auto_overlap - python ================================== ============ Comparisons: ============ auto_pak_rnp_function: ---------------------- Result: SOLUTION_SCORES {*}: List( [ LLGScore(value = 607.38) ] ) == {#}: List( [ LLGScore(value = 607.42) ] ) EQUAL vrms_refinement: ---------------- Result: VRMS_ENSEMBLE {*}: List( [ List( [ Text(value = overlap) ] ) ] ) == {#}: List( [ List( [ Text(value = overlap) ] ) ] ) EQUAL Result: VRMS_RMS {*}: List( [ List( [ List( [ VRMS(value = 0.592) ] ) ] ) ] ) == {#}: List( [ List( [ List( [ VRMS(value = 0.592) ] ) ] ) ] ) EQUAL symmetry_information: --------------------- Result: UNIT_CELL {*}: List( [ CellAxis(value = 146.650), CellAxis(value = 253.960), CellAxis(value = 72.690), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) == {#}: List( [ CellAxis(value = 146.650), CellAxis(value = 253.960), CellAxis(value = 72.690), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) EQUAL solutions: ---------- Result: SOLUTION_ANNOTATIONS {*}: List( [ Text(value = RFZ=8.1 TFZ=12.0 PAK=0 LLG=230 TFZ==16.0 RFZ=3.7 TFZ=20.6 PAK=1 LLG=477 TFZ==19.5 LLG=607 TFZ==23.1 PAK=1 LLG=607 TFZ==23.9) ] ) == {#}: List( [ Text(value = RFZ=8.1 TFZ=12.0 PAK=0 LLG=230 TFZ==16.0 RFZ=3.7 TFZ=20.6 PAK=1 LLG=477 TFZ==19.5 LLG=607 TFZ==23.1 PAK=1 LLG=607 TFZ==23.9) ] ) EQUAL Result: SOLUTION_COUNT {*}: Integer(value = 1) == {#}: Integer(value = 1) EQUAL Result: BFACTOR {*}: List( [ List( [ Bfactor(value = 9.366), Bfactor(value = 9.366) ] ) ] ) == {#}: List( [ List( [ Bfactor(value = 9.366), Bfactor(value = 9.366) ] ) ] ) EQUAL Result: SOLUTIONS {*}: List( [ Solution(Molecule(space_group = 'P 21 21 2', ensemble = overlap, rotation = ( 35.50, 88.08, 270.02 ), translation = ( 0.06768, 0.18001, 0.36751 )), Molecule(space_group = 'P 21 21 2', ensemble = overlap, rotation = ( 287.32, 90.78, 269.52 ), translation = ( 0.00086, 0.49985, 0.12103 ))) ] ) == {#}: List( [ Solution(Molecule(space_group = 'P 21 21 2', ensemble = overlap, rotation = ( 35.50, 88.07, 270.00 ), translation = ( 0.06768, 0.18001, 0.36750 )), Molecule(space_group = 'P 21 21 2', ensemble = overlap, rotation = ( 287.34, 90.77, 269.54 ), translation = ( 0.00084, 0.49987, 0.12096 ))) ] ) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK ================================== Test 26: tst_auto_overlap - script ================================== ============ Comparisons: ============ auto_pak_rnp_function: ---------------------- Result: SOLUTION_SCORES {*}: List( [ LLGScore(value = 607.38) ] ) == {#}: List( [ LLGScore(value = 607.40) ] ) EQUAL symmetry_information: --------------------- Result: UNIT_CELL {*}: List( [ CellAxis(value = 146.650), CellAxis(value = 253.960), CellAxis(value = 72.690), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) == {#}: List( [ CellAxis(value = 146.650), CellAxis(value = 253.960), CellAxis(value = 72.690), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) EQUAL solutions: ---------- Result: SOLUTION_ANNOTATIONS {*}: List( [ Text(value = RFZ=8.1 TFZ=12.0 PAK=0 LLG=230 TFZ==16.0 RFZ=3.7 TFZ=20.6 PAK=1 LLG=477 TFZ==19.5 LLG=607 TFZ==23.1 PAK=1 LLG=607 TFZ==23.9) ] ) == {#}: List( [ Text(value = RFZ=8.1 TFZ=12.0 PAK=0 LLG=230 TFZ==16.0 RFZ=3.7 TFZ=20.6 PAK=1 LLG=477 TFZ==19.5 LLG=607 TFZ==23.1 PAK=1 LLG=607 TFZ==23.9) ] ) EQUAL Result: SOLUTION_COUNT {*}: Integer(value = 1) == {#}: Integer(value = 1) EQUAL Result: BFACTOR {*}: List( [ List( [ Bfactor(value = 9.366), Bfactor(value = 9.366) ] ) ] ) == {#}: List( [ List( [ Bfactor(value = 9.366), Bfactor(value = 9.366) ] ) ] ) EQUAL Result: SOLUTIONS {*}: List( [ Solution(Molecule(space_group = 'P 21 21 2', ensemble = overlap, rotation = ( 35.50, 88.08, 270.02 ), translation = ( 0.06768, 0.18001, 0.36751 )), Molecule(space_group = 'P 21 21 2', ensemble = overlap, rotation = ( 287.32, 90.78, 269.52 ), translation = ( 0.00086, 0.49985, 0.12103 ))) ] ) == {#}: List( [ Solution(Molecule(space_group = 'P 21 21 2', ensemble = overlap, rotation = ( 35.50, 88.07, 270.00 ), translation = ( 0.06768, 0.18001, 0.36750 )), Molecule(space_group = 'P 21 21 2', ensemble = overlap, rotation = ( 287.34, 90.77, 269.54 ), translation = ( 0.00084, 0.49987, 0.12096 ))) ] ) EQUAL vrms_refinement: ---------------- Result: VRMS_RMS {*}: List( [ List( [ List( [ VRMS(value = 0.592) ] ) ] ) ] ) == {#}: List( [ List( [ List( [ VRMS(value = 0.589) ] ) ] ) ] ) EQUAL Result: VRMS_ENSEMBLE {*}: List( [ List( [ Text(value = overlap) ] ) ] ) == {#}: List( [ List( [ Text(value = overlap) ] ) ] ) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK ============================== Test 27: tst_btf_toxd - python ============================== ============ Comparisons: ============ translation_function: --------------------- Result: SOLUTION_Z_SCORES {*}: List( [ ZScore(value = 6.6454), ZScore(value = 6.5858) ] ) == {#}: List( [ ZScore(value = 6.6454), ZScore(value = 6.5858) ] ) EQUAL Result: SOLUTION_SCORES {*}: List( [ TFScore(value = 18.776), TFScore(value = 17.745) ] ) == {#}: List( [ TFScore(value = 18.776), TFScore(value = 17.745) ] ) EQUAL symmetry_information: --------------------- Result: UNIT_CELL {*}: List( [ CellAxis(value = 73.582), CellAxis(value = 38.733), CellAxis(value = 23.189), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) == {#}: List( [ CellAxis(value = 73.582), CellAxis(value = 38.733), CellAxis(value = 23.189), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) EQUAL solutions: ---------- Result: SOLUTION_ANNOTATIONS {*}: List( [ Text(value = RFZ=3.7 TFZ=6.6), Text(value = RFZ=3.7 TFZ=6.6) ] ) == {#}: List( [ Text(value = RFZ=3.7 TFZ=6.6), Text(value = RFZ=3.7 TFZ=6.6) ] ) EQUAL Result: SOLUTION_COUNT {*}: Integer(value = 2) == {#}: Integer(value = 2) EQUAL Result: BFACTOR {*}: List( [ List( [ Bfactor(value = 0.000) ] ), List( [ Bfactor(value = 0.000) ] ) ] ) == {#}: List( [ List( [ Bfactor(value = 0.000) ] ), List( [ Bfactor(value = 0.000) ] ) ] ) EQUAL Result: SOLUTIONS {*}: List( [ Solution(Molecule(space_group = 'P 21 21 21', ensemble = toxd, rotation = ( 146.42, 18.93, 201.21 ), translation = ( 0.37781, 0.17589, 0.47886 ))), Solution(Molecule(space_group = 'P 21 21 21', ensemble = toxd, rotation = ( 146.42, 18.93, 201.21 ), translation = ( 0.37781, 0.16397, 0.00000 ))) ] ) == {#}: List( [ Solution(Molecule(space_group = 'P 21 21 21', ensemble = toxd, rotation = ( 146.42, 18.93, 201.21 ), translation = ( 0.37781, 0.17589, 0.47886 ))), Solution(Molecule(space_group = 'P 21 21 21', ensemble = toxd, rotation = ( 146.42, 18.93, 201.21 ), translation = ( 0.37781, 0.16397, 0.00000 ))) ] ) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK ============================== Test 28: tst_btf_toxd - script ============================== ============ Comparisons: ============ translation_function: --------------------- Result: SOLUTION_Z_SCORES {*}: List( [ ZScore(value = 6.6454), ZScore(value = 6.5858) ] ) == {#}: List( [ ZScore(value = 6.6500), ZScore(value = 6.5900) ] ) EQUAL Result: SOLUTION_SCORES {*}: List( [ TFScore(value = 18.776), TFScore(value = 17.745) ] ) == {#}: List( [ TFScore(value = 18.780), TFScore(value = 17.740) ] ) EQUAL symmetry_information: --------------------- Result: UNIT_CELL {*}: List( [ CellAxis(value = 73.582), CellAxis(value = 38.733), CellAxis(value = 23.189), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) == {#}: List( [ CellAxis(value = 73.580), CellAxis(value = 38.730), CellAxis(value = 23.190), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) EQUAL solutions: ---------- Result: SOLUTION_ANNOTATIONS {*}: List( [ Text(value = RFZ=3.7 TFZ=6.6), Text(value = RFZ=3.7 TFZ=6.6) ] ) == {#}: List( [ Text(value = RFZ=3.7 TFZ=6.6), Text(value = RFZ=3.7 TFZ=6.6) ] ) EQUAL Result: SOLUTION_COUNT {*}: Integer(value = 2) == {#}: Integer(value = 2) EQUAL Result: BFACTOR {*}: List( [ List( [ Bfactor(value = 0.000) ] ), List( [ Bfactor(value = 0.000) ] ) ] ) == {#}: List( [ List( [ Bfactor(value = 0.000) ] ), List( [ Bfactor(value = 0.000) ] ) ] ) EQUAL Result: SOLUTIONS {*}: List( [ Solution(Molecule(space_group = 'P 21 21 21', ensemble = toxd, rotation = ( 146.42, 18.93, 201.21 ), translation = ( 0.37781, 0.17589, 0.47886 ))), Solution(Molecule(space_group = 'P 21 21 21', ensemble = toxd, rotation = ( 146.42, 18.93, 201.21 ), translation = ( 0.37781, 0.16397, 0.00000 ))) ] ) == {#}: List( [ Solution(Molecule(space_group = 'P 21 21 21', ensemble = toxd, rotation = ( 146.42, 18.93, 201.21 ), translation = ( 0.37781, 0.17589, 0.47886 ))), Solution(Molecule(space_group = 'P 21 21 21', ensemble = toxd, rotation = ( 146.42, 18.93, 201.21 ), translation = ( 0.37781, 0.16397, 0.00000 ))) ] ) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK ================================== Test 29: tstl_auto_glykos - python ================================== ============ Comparisons: ============ auto_pak_rnp_function: ---------------------- Result: SOLUTION_SCORES {*}: List( [ LLGScore(value = 283.62) ] ) == {#}: List( [ LLGScore(value = 283.57) ] ) EQUAL vrms_refinement: ---------------- Result: VRMS_ENSEMBLE {*}: List( [ List( [ Text(value = helix_pdb) ] ) ] ) == {#}: List( [ List( [ Text(value = helix_pdb) ] ) ] ) EQUAL Result: VRMS_RMS {*}: List( [ List( [ List( [ VRMS(value = 0.447) ] ) ] ) ] ) == {#}: List( [ List( [ List( [ VRMS(value = 0.447) ] ) ] ) ] ) EQUAL symmetry_information: --------------------- Result: UNIT_CELL {*}: List( [ CellAxis(value = 92.344), CellAxis(value = 23.827), CellAxis(value = 63.525), CellAngle(value = 90.00), CellAngle(value = 130.24), CellAngle(value = 90.00) ] ) == {#}: List( [ CellAxis(value = 92.344), CellAxis(value = 23.827), CellAxis(value = 63.525), CellAngle(value = 90.00), CellAngle(value = 130.24), CellAngle(value = 90.00) ] ) EQUAL solutions: ---------- Result: SOLUTION_ANNOTATIONS {*}: List( [ Text(value = RFZ=4.7 TFZ=3.8 PAK=0 LLG=59 RFZ=3.3 TFZ=7.0 PAK=0 LLG=109 TFZ==6.9 RFZ=3.7 TFZ=8.2 PAK=0 LLG=182 TFZ==8.9 (& TFZ==9.3) LLG+=(183 & 272) LLG=284 TFZ==12.0 PAK=1 LLG=284 TFZ==10.8 PAK=1 LLG=284 TFZ==10.8) ] ) == {#}: List( [ Text(value = RFZ=4.7 TFZ=3.8 PAK=0 LLG=59 RFZ=3.3 TFZ=7.0 PAK=0 LLG=109 TFZ==6.9 RFZ=3.7 TFZ=8.2 PAK=0 LLG=182 TFZ==8.9 (& TFZ==9.3) LLG+=(183 & 272) LLG=284 TFZ==12.0 PAK=1 LLG=284 TFZ==10.8 PAK=1 LLG=284 TFZ==10.8) ] ) EQUAL Result: SOLUTION_COUNT {*}: Integer(value = 1) == {#}: Integer(value = 1) EQUAL Result: BFACTOR {*}: List( [ List( [ Bfactor(value = -3.166), Bfactor(value = -2.514), Bfactor(value = 4.580), Bfactor(value = 0.918) ] ) ] ) == {#}: List( [ List( [ Bfactor(value = -3.162), Bfactor(value = -2.511), Bfactor(value = 4.586), Bfactor(value = 0.923) ] ) ] ) EQUAL Result: SOLUTIONS {*}: List( [ Solution(Molecule(space_group = 'C 1 2 1', ensemble = helix_pdb, rotation = ( 44.68, 31.54, 180.68 ), translation = ( -0.20553, 0.02666, -0.07710 )), Molecule(space_group = 'C 1 2 1', ensemble = helix_pdb, rotation = ( 334.04, 59.34, 151.16 ), translation = ( -0.23957, 0.17591, 0.01958 )), Molecule(space_group = 'C 1 2 1', ensemble = helix_pdb, rotation = ( 271.40, 24.09, 170.45 ), translation = ( -0.23061, -0.52437, -0.42385 )), Molecule(space_group = 'C 1 2 1', ensemble = helix_pdb, rotation = ( 49.18, 125.62, 315.98 ), translation = ( 0.17777, 0.31921, 0.56650 ))) ] ) == {#}: List( [ Solution(Molecule(space_group = 'C 1 2 1', ensemble = helix_pdb, rotation = ( 44.67, 31.56, 180.67 ), translation = ( -0.20553, 0.02638, -0.07714 )), Molecule(space_group = 'C 1 2 1', ensemble = helix_pdb, rotation = ( 334.03, 59.35, 151.16 ), translation = ( -0.23958, 0.17596, 0.01959 )), Molecule(space_group = 'C 1 2 1', ensemble = helix_pdb, rotation = ( 271.39, 24.09, 170.46 ), translation = ( -0.23059, -0.52430, -0.42385 )), Molecule(space_group = 'C 1 2 1', ensemble = helix_pdb, rotation = ( 49.17, 125.61, 315.99 ), translation = ( 0.17778, 0.31914, 0.56651 ))) ] ) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK ================================== Test 30: tstl_auto_glykos - script ================================== ============ Comparisons: ============ auto_pak_rnp_function: ---------------------- Result: SOLUTION_SCORES {*}: List( [ LLGScore(value = 283.62) ] ) == {#}: List( [ LLGScore(value = 283.60) ] ) EQUAL symmetry_information: --------------------- Result: UNIT_CELL {*}: List( [ CellAxis(value = 92.344), CellAxis(value = 23.827), CellAxis(value = 63.525), CellAngle(value = 90.00), CellAngle(value = 130.24), CellAngle(value = 90.00) ] ) == {#}: List( [ CellAxis(value = 92.340), CellAxis(value = 23.830), CellAxis(value = 63.530), CellAngle(value = 90.00), CellAngle(value = 130.24), CellAngle(value = 90.00) ] ) EQUAL solutions: ---------- Result: SOLUTION_ANNOTATIONS {*}: List( [ Text(value = RFZ=4.7 TFZ=3.8 PAK=0 LLG=59 RFZ=3.3 TFZ=7.0 PAK=0 LLG=109 TFZ==6.9 RFZ=3.7 TFZ=8.2 PAK=0 LLG=182 TFZ==8.9 (& TFZ==9.3) LLG+=(183 & 272) LLG=284 TFZ==12.0 PAK=1 LLG=284 TFZ==10.8 PAK=1 LLG=284 TFZ==10.8) ] ) == {#}: List( [ Text(value = RFZ=4.7 TFZ=3.8 PAK=0 LLG=59 RFZ=3.3 TFZ=7.0 PAK=0 LLG=109 TFZ==6.9 RFZ=3.7 TFZ=8.2 PAK=0 LLG=182 TFZ==8.9 (& TFZ==9.3) LLG+=(183 & 272) LLG=284 TFZ==12.0 PAK=1 LLG=284 TFZ==10.8 PAK=1 LLG=284 TFZ==10.8) ] ) EQUAL Result: SOLUTION_COUNT {*}: Integer(value = 1) == {#}: Integer(value = 1) EQUAL Result: BFACTOR {*}: List( [ List( [ Bfactor(value = -3.166), Bfactor(value = -2.514), Bfactor(value = 4.580), Bfactor(value = 0.918) ] ) ] ) == {#}: List( [ List( [ Bfactor(value = -3.162), Bfactor(value = -2.511), Bfactor(value = 4.586), Bfactor(value = 0.923) ] ) ] ) EQUAL Result: SOLUTIONS {*}: List( [ Solution(Molecule(space_group = 'C 1 2 1', ensemble = helix_pdb, rotation = ( 44.68, 31.54, 180.68 ), translation = ( -0.20553, 0.02666, -0.07710 )), Molecule(space_group = 'C 1 2 1', ensemble = helix_pdb, rotation = ( 334.04, 59.34, 151.16 ), translation = ( -0.23957, 0.17591, 0.01958 )), Molecule(space_group = 'C 1 2 1', ensemble = helix_pdb, rotation = ( 271.40, 24.09, 170.45 ), translation = ( -0.23061, -0.52437, -0.42385 )), Molecule(space_group = 'C 1 2 1', ensemble = helix_pdb, rotation = ( 49.18, 125.62, 315.98 ), translation = ( 0.17777, 0.31921, 0.56650 ))) ] ) == {#}: List( [ Solution(Molecule(space_group = 'C 1 2 1', ensemble = helix_pdb, rotation = ( 44.67, 31.56, 180.67 ), translation = ( -0.20553, 0.02638, -0.07714 )), Molecule(space_group = 'C 1 2 1', ensemble = helix_pdb, rotation = ( 334.03, 59.35, 151.16 ), translation = ( -0.23958, 0.17596, 0.01959 )), Molecule(space_group = 'C 1 2 1', ensemble = helix_pdb, rotation = ( 271.39, 24.09, 170.46 ), translation = ( -0.23059, -0.52430, -0.42385 )), Molecule(space_group = 'C 1 2 1', ensemble = helix_pdb, rotation = ( 49.17, 125.61, 315.99 ), translation = ( 0.17778, 0.31914, 0.56651 ))) ] ) EQUAL vrms_refinement: ---------------- Result: VRMS_RMS {*}: List( [ List( [ List( [ VRMS(value = 0.447) ] ) ] ) ] ) == {#}: List( [ List( [ List( [ VRMS(value = 0.447) ] ) ] ) ] ) EQUAL Result: VRMS_ENSEMBLE {*}: List( [ List( [ Text(value = helix_pdb) ] ) ] ) == {#}: List( [ List( [ Text(value = helix_pdb) ] ) ] ) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK ========================================= Test 31: tstl_auto_polyala_helix - python ========================================= ============ Comparisons: ============ auto_pak_rnp_function: ---------------------- Result: SOLUTION_SCORES {*}: List( [ LLGScore(value = 39.80), LLGScore(value = 38.99), LLGScore(value = 38.95), LLGScore(value = 38.59), LLGScore(value = 38.51), LLGScore(value = 36.98), LLGScore(value = 36.81), LLGScore(value = 36.68), LLGScore(value = 36.30) ] ) != {#}: List( [ LLGScore(value = 40.48), LLGScore(value = 40.46), LLGScore(value = 39.56), LLGScore(value = 39.36), LLGScore(value = 39.18), LLGScore(value = 38.87), LLGScore(value = 37.93), LLGScore(value = 36.98), LLGScore(value = 36.81) ] ) DIFFER vrms_refinement: ---------------- Result: VRMS_ENSEMBLE {*}: List( [ List( [ Text(value = helix_ala) ] ), List( [ Text(value = helix_ala) ] ), List( [ Text(value = helix_ala) ] ), List( [ Text(value = helix_ala) ] ), List( [ Text(value = helix_ala) ] ), List( [ Text(value = helix_ala) ] ), List( [ Text(value = helix_ala) ] ), List( [ Text(value = helix_ala) ] ), List( [ Text(value = helix_ala) ] ) ] ) == {#}: List( [ List( [ Text(value = helix_ala) ] ), List( [ Text(value = helix_ala) ] ), List( [ Text(value = helix_ala) ] ), List( [ Text(value = helix_ala) ] ), List( [ Text(value = helix_ala) ] ), List( [ Text(value = helix_ala) ] ), List( [ Text(value = helix_ala) ] ), List( [ Text(value = helix_ala) ] ), List( [ Text(value = helix_ala) ] ) ] ) EQUAL Result: VRMS_RMS {*}: List( [ List( [ List( [ VRMS(value = 0.146) ] ) ] ), List( [ List( [ VRMS(value = 0.146) ] ) ] ), List( [ List( [ VRMS(value = 0.146) ] ) ] ), List( [ List( [ VRMS(value = 0.146) ] ) ] ), List( [ List( [ VRMS(value = 0.146) ] ) ] ), List( [ List( [ VRMS(value = 0.146) ] ) ] ), List( [ List( [ VRMS(value = 0.146) ] ) ] ), List( [ List( [ VRMS(value = 0.146) ] ) ] ), List( [ List( [ VRMS(value = 0.146) ] ) ] ) ] ) == {#}: List( [ List( [ List( [ VRMS(value = 0.146) ] ) ] ), List( [ List( [ VRMS(value = 0.146) ] ) ] ), List( [ List( [ VRMS(value = 0.146) ] ) ] ), List( [ List( [ VRMS(value = 0.146) ] ) ] ), List( [ List( [ VRMS(value = 0.146) ] ) ] ), List( [ List( [ VRMS(value = 0.146) ] ) ] ), List( [ List( [ VRMS(value = 0.146) ] ) ] ), List( [ List( [ VRMS(value = 0.146) ] ) ] ), List( [ List( [ VRMS(value = 0.146) ] ) ] ) ] ) EQUAL symmetry_information: --------------------- Result: UNIT_CELL {*}: List( [ CellAxis(value = 92.344), CellAxis(value = 23.827), CellAxis(value = 63.525), CellAngle(value = 90.00), CellAngle(value = 130.24), CellAngle(value = 90.00) ] ) == {#}: List( [ CellAxis(value = 92.344), CellAxis(value = 23.827), CellAxis(value = 63.525), CellAngle(value = 90.00), CellAngle(value = 130.24), CellAngle(value = 90.00) ] ) EQUAL solutions: ---------- Result: SOLUTION_ANNOTATIONS {*}: List( [ Text(value = RFZ=4.1 TFZ=3.7 PAK=0 LLG=31 TFZ==4.5 LLG=40 TFZ==4.4 PAK=0 LLG=40 TFZ==4.4), Text(value = RFZ=4.3 TFZ=4.0 PAK=0 LLG=29 LLG=39 PAK=0 LLG=39), Text(value = RFZ=4.2 TFZ=3.4 PAK=0 LLG=29 LLG=39 PAK=0 LLG=39), Text(value = RFZ=4.1 TFZ=3.4 PAK=0 LLG=29 LLG=39 PAK=0 LLG=39), Text(value = RFZ=3.8 TFZ=3.9 PAK=0 LLG=28 LLG=39 PAK=0 LLG=39), Text(value = RFZ=4.1 TFZ=3.5 PAK=0 LLG=27 LLG=37 PAK=0 LLG=37), Text(value = RFZ=3.8 TFZ=4.6 PAK=0 LLG=27 LLG=37 PAK=0 LLG=37), Text(value = RFZ=4.3 TFZ=3.0 PAK=0 LLG=28 LLG=37 PAK=0 LLG=37), Text(value = RFZ=4.3 TFZ=3.0 PAK=0 LLG=30 LLG=36 PAK=0 LLG=36) ] ) != {#}: List( [ Text(value = RFZ=4.3 TFZ=3.0 PAK=0 LLG=30 LLG=36 PAK=0 LLG=40 TFZ==4.9), Text(value = RFZ=4.1 TFZ=3.7 PAK=0 LLG=31 TFZ==4.5 LLG=40 TFZ==4.4 PAK=0 LLG=40), Text(value = RFZ=3.8 TFZ=3.9 PAK=0 LLG=28 LLG=39 PAK=0 LLG=40), Text(value = RFZ=4.2 TFZ=3.4 PAK=0 LLG=29 LLG=39 PAK=0 LLG=39), Text(value = RFZ=4.3 TFZ=4.0 PAK=0 LLG=29 LLG=39 PAK=0 LLG=39), Text(value = RFZ=4.1 TFZ=3.4 PAK=0 LLG=29 LLG=39 PAK=0 LLG=39), Text(value = RFZ=4.3 TFZ=3.0 PAK=0 LLG=28 LLG=37 PAK=0 LLG=38), Text(value = RFZ=4.1 TFZ=3.5 PAK=0 LLG=27 LLG=37 PAK=0 LLG=37), Text(value = RFZ=3.8 TFZ=4.6 PAK=0 LLG=27 LLG=37 PAK=0 LLG=37) ] ) DIFFER Result: SOLUTION_COUNT {*}: Integer(value = 9) == {#}: Integer(value = 9) EQUAL Result: BFACTOR {*}: List( [ List( [ Bfactor(value = -11.613) ] ), List( [ Bfactor(value = -13.044) ] ), List( [ Bfactor(value = -12.932) ] ), List( [ Bfactor(value = -12.621) ] ), List( [ Bfactor(value = -12.506) ] ), List( [ Bfactor(value = -11.666) ] ), List( [ Bfactor(value = -11.575) ] ), List( [ Bfactor(value = -11.250) ] ), List( [ Bfactor(value = -7.311) ] ) ] ) != {#}: List( [ List( [ Bfactor(value = -14.112) ] ), List( [ Bfactor(value = -13.181) ] ), List( [ Bfactor(value = -14.052) ] ), List( [ Bfactor(value = -13.345) ] ), List( [ Bfactor(value = -13.234) ] ), List( [ Bfactor(value = -13.055) ] ), List( [ Bfactor(value = -12.340) ] ), List( [ Bfactor(value = -12.000) ] ), List( [ Bfactor(value = -11.575) ] ) ] ) DIFFER Result: SOLUTIONS {*}: List( [ Solution(Molecule(space_group = 'C 1 2 1', ensemble = helix_ala, rotation = ( 30.13, 11.26, 121.46 ), translation = ( 0.14159, -0.00121, -0.21319 ))), Solution(Molecule(space_group = 'C 1 2 1', ensemble = helix_ala, rotation = ( 331.26, 13.27, 89.87 ), translation = ( 0.14138, 0.00426, -0.17723 ))), Solution(Molecule(space_group = 'C 1 2 1', ensemble = helix_ala, rotation = ( 334.25, 11.43, 89.88 ), translation = ( -0.06090, 0.00740, 0.27093 ))), Solution(Molecule(space_group = 'C 1 2 1', ensemble = helix_ala, rotation = ( 333.81, 11.51, 80.28 ), translation = ( -0.09271, -0.00645, 0.21055 ))), Solution(Molecule(space_group = 'C 1 2 1', ensemble = helix_ala, rotation = ( 324.90, 11.78, 22.69 ), translation = ( -0.04347, 0.01267, -0.20011 ))), Solution(Molecule(space_group = 'C 1 2 1', ensemble = helix_ala, rotation = ( 29.78, 11.61, 118.73 ), translation = ( 0.04179, -0.00220, -0.15758 ))), Solution(Molecule(space_group = 'C 1 2 1', ensemble = helix_ala, rotation = ( 332.93, 10.70, 279.70 ), translation = ( -0.06075, -0.00274, 0.26906 ))), Solution(Molecule(space_group = 'C 1 2 1', ensemble = helix_ala, rotation = ( 329.98, 11.67, 82.40 ), translation = ( 0.20683, 0.00036, 0.20086 ))), Solution(Molecule(space_group = 'C 1 2 1', ensemble = helix_ala, rotation = ( 335.45, 12.13, 111.30 ), translation = ( -0.02974, -0.00711, -0.16941 ))) ] ) == {#}: List( [ Solution(Molecule(space_group = 'C 1 2 1', ensemble = helix_ala, rotation = ( 331.37, 11.51, 114.88 ), translation = ( -0.02808, -0.00324, -0.16974 ))), Solution(Molecule(space_group = 'C 1 2 1', ensemble = helix_ala, rotation = ( 30.85, 11.10, 119.16 ), translation = ( 0.14196, -0.00159, -0.21447 ))), Solution(Molecule(space_group = 'C 1 2 1', ensemble = helix_ala, rotation = ( 323.98, 12.24, 23.39 ), translation = ( -0.04407, 0.01604, -0.20002 ))), Solution(Molecule(space_group = 'C 1 2 1', ensemble = helix_ala, rotation = ( 334.92, 11.48, 89.07 ), translation = ( -0.06099, 0.00661, 0.27122 ))), Solution(Molecule(space_group = 'C 1 2 1', ensemble = helix_ala, rotation = ( 331.64, 13.23, 90.47 ), translation = ( 0.14159, 0.00347, -0.17703 ))), Solution(Molecule(space_group = 'C 1 2 1', ensemble = helix_ala, rotation = ( 332.98, 11.54, 81.20 ), translation = ( -0.09264, -0.00516, 0.21005 ))), Solution(Molecule(space_group = 'C 1 2 1', ensemble = helix_ala, rotation = ( 329.42, 11.62, 81.47 ), translation = ( 0.20647, 0.00099, 0.20035 ))), Solution(Molecule(space_group = 'C 1 2 1', ensemble = helix_ala, rotation = ( 29.62, 11.66, 119.11 ), translation = ( 0.04157, -0.00216, -0.15777 ))), Solution(Molecule(space_group = 'C 1 2 1', ensemble = helix_ala, rotation = ( 332.94, 10.70, 279.69 ), translation = ( -0.06077, -0.00273, 0.26904 ))) ] ) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 8, failures: 3, unknowns: 0, disabled: 0 sections, 0 tests ERROR: incorrect results ========================================= Test 32: tstl_auto_polyala_helix - script ========================================= Full traceback: Traceback (most recent call last): File "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/test_runner.py", line 1048, in run_multiple_tests resfilesuffix = params.suffix File "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/test_runner.py", line 181, in run_test_and_compare resfilesuffix = resfilesuffix, File "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/test_runner.py", line 116, in execute_test resfilesuffix = resfilesuffix, File "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/test_run_engine.py", line 176, in script raise RuntimeError("Error exit from process, errorcode %s" % process.returncode) RuntimeError: Error exit from process, errorcode 134 ERROR: Error exit from process, errorcode 134 =================================== Test 33: tst_btf_beta_blip - python =================================== ============ Comparisons: ============ translation_function: --------------------- Result: SOLUTION_Z_SCORES {*}: List( [ ZScore(value = 21.0128) ] ) == {#}: List( [ ZScore(value = 21.0128) ] ) EQUAL Result: SOLUTION_SCORES {*}: List( [ TFScore(value = -2966.257) ] ) == {#}: List( [ TFScore(value = -2966.257) ] ) EQUAL symmetry_information: --------------------- Result: UNIT_CELL {*}: List( [ CellAxis(value = 75.110), CellAxis(value = 75.110), CellAxis(value = 133.310), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 120.00) ] ) == {#}: List( [ CellAxis(value = 75.110), CellAxis(value = 75.110), CellAxis(value = 133.310), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 120.00) ] ) EQUAL solutions: ---------- Result: SOLUTION_ANNOTATIONS {*}: List( [ Text(value = RFZ=3.0 TFZ=21.0) ] ) == {#}: List( [ Text(value = RFZ=3.0 TFZ=21.0) ] ) EQUAL Result: SOLUTION_COUNT {*}: Integer(value = 1) == {#}: Integer(value = 1) EQUAL Result: BFACTOR {*}: List( [ List( [ Bfactor(value = 0.000), Bfactor(value = 0.000) ] ) ] ) == {#}: List( [ List( [ Bfactor(value = 0.000), Bfactor(value = 0.000) ] ) ] ) EQUAL Result: SOLUTIONS {*}: List( [ Solution(Molecule(space_group = 'P 32 2 1', ensemble = beta, rotation = ( 200.81, 41.34, 183.91 ), translation = ( -0.49538, -0.15798, -0.28099 )), Molecule(space_group = 'P 32 2 1', ensemble = blip, rotation = ( 43.70, 77.30, 116.70 ), translation = ( 0.91165, 0.31120, 0.90693 ))) ] ) == {#}: List( [ Solution(Molecule(space_group = 'P 32 2 1', ensemble = beta, rotation = ( 200.81, 41.34, 183.91 ), translation = ( -0.49538, -0.15798, -0.28099 )), Molecule(space_group = 'P 32 2 1', ensemble = blip, rotation = ( 43.70, 77.30, 116.70 ), translation = ( 0.91165, 0.31120, 0.90693 ))) ] ) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK =================================== Test 34: tst_btf_beta_blip - script =================================== ============ Comparisons: ============ translation_function: --------------------- Result: SOLUTION_Z_SCORES {*}: List( [ ZScore(value = 21.0128) ] ) == {#}: List( [ ZScore(value = 21.0100) ] ) EQUAL Result: SOLUTION_SCORES {*}: List( [ TFScore(value = -2966.257) ] ) == {#}: List( [ TFScore(value = -2966.260) ] ) EQUAL symmetry_information: --------------------- Result: UNIT_CELL {*}: List( [ CellAxis(value = 75.110), CellAxis(value = 75.110), CellAxis(value = 133.310), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 120.00) ] ) == {#}: List( [ CellAxis(value = 75.110), CellAxis(value = 75.110), CellAxis(value = 133.310), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 120.00) ] ) EQUAL solutions: ---------- Result: SOLUTION_ANNOTATIONS {*}: List( [ Text(value = RFZ=3.0 TFZ=21.0) ] ) == {#}: List( [ Text(value = RFZ=3.0 TFZ=21.0) ] ) EQUAL Result: SOLUTION_COUNT {*}: Integer(value = 1) == {#}: Integer(value = 1) EQUAL Result: BFACTOR {*}: List( [ List( [ Bfactor(value = 0.000), Bfactor(value = 0.000) ] ) ] ) == {#}: List( [ List( [ Bfactor(value = 0.000), Bfactor(value = 0.000) ] ) ] ) EQUAL Result: SOLUTIONS {*}: List( [ Solution(Molecule(space_group = 'P 32 2 1', ensemble = beta, rotation = ( 200.81, 41.34, 183.91 ), translation = ( -0.49538, -0.15798, -0.28099 )), Molecule(space_group = 'P 32 2 1', ensemble = blip, rotation = ( 43.70, 77.30, 116.70 ), translation = ( 0.91165, 0.31120, 0.90693 ))) ] ) == {#}: List( [ Solution(Molecule(space_group = 'P 32 2 1', ensemble = beta, rotation = ( 200.81, 41.34, 183.91 ), translation = ( -0.49538, -0.15798, -0.28099 )), Molecule(space_group = 'P 32 2 1', ensemble = blip, rotation = ( 43.70, 77.30, 116.70 ), translation = ( 0.91165, 0.31120, 0.90693 ))) ] ) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK ================================= Test 35: tst_prune_T0283 - python ================================= ============ Comparisons: ============ pruning_fraction: ----------------- Result: PRUNE_FILE {*}: Text(value = PHASER.1.pdb) == {#}: Text(value = PHASER.1.pdb) EQUAL Result: PRUNE_FRACTION {*}: PruneFraction(value = 0.913) == {#}: PruneFraction(value = 0.913) EQUAL pruning_scores: --------------- Result: PRUNING_SCORE {*}: List( [ LLGScore(value = 47.95) ] ) == {#}: List( [ LLGScore(value = 47.95) ] ) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 3, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK ================================= Test 36: tst_prune_T0283 - script ================================= ============ Comparisons: ============ pruning_fraction: ----------------- Result: PRUNE_FILE {*}: Text(value = PHASER.1.pdb) == {#}: Text(value = PHASER.1.pdb) EQUAL Result: PRUNE_FRACTION {*}: PruneFraction(value = 0.913) == {#}: PruneFraction(value = 0.913) EQUAL pruning_scores: --------------- Result: PRUNING_SCORE {*}: List( [ LLGScore(value = 47.95) ] ) == {#}: List( [ LLGScore(value = 47.90) ] ) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 3, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK ================================== Test 37: tst_auto_hibcacb - python ================================== ============ Comparisons: ============ auto_pak_rnp_function: ---------------------- Result: SOLUTION_SCORES {*}: List( [ LLGScore(value = 48.83), LLGScore(value = 42.64), LLGScore(value = 40.35) ] ) == {#}: List( [ LLGScore(value = 48.82), LLGScore(value = 42.79), LLGScore(value = 40.39) ] ) EQUAL vrms_refinement: ---------------- Result: VRMS_ENSEMBLE {*}: List( [ List( [ Text(value = 1i6p) ] ), List( [ Text(value = 1i6p) ] ), List( [ Text(value = 1i6p) ] ) ] ) == {#}: List( [ List( [ Text(value = 1i6p) ] ), List( [ Text(value = 1i6p) ] ), List( [ Text(value = 1i6p) ] ) ] ) EQUAL Result: VRMS_RMS {*}: List( [ List( [ List( [ VRMS(value = 0.536) ] ) ] ), List( [ List( [ VRMS(value = 0.828) ] ) ] ), List( [ List( [ VRMS(value = 0.752) ] ) ] ) ] ) == {#}: List( [ List( [ List( [ VRMS(value = 0.536) ] ) ] ), List( [ List( [ VRMS(value = 0.828) ] ) ] ), List( [ List( [ VRMS(value = 0.752) ] ) ] ) ] ) EQUAL symmetry_information: --------------------- Result: UNIT_CELL {*}: List( [ CellAxis(value = 232.807), CellAxis(value = 144.602), CellAxis(value = 52.101), CellAngle(value = 90.00), CellAngle(value = 94.10), CellAngle(value = 90.00) ] ) == {#}: List( [ CellAxis(value = 232.807), CellAxis(value = 144.602), CellAxis(value = 52.101), CellAngle(value = 90.00), CellAngle(value = 94.10), CellAngle(value = 90.00) ] ) EQUAL solutions: ---------- Result: SOLUTION_ANNOTATIONS {*}: List( [ Text(value = RFZ=5.1 TFZ=4.4 PAK=1 LLG=49 TFZ==6.0 LLG=49 TFZ==6.0 PAK=1 LLG=49 TFZ==6.0), Text(value = RFZ=5.6 TFZ=3.2 PAK=0 LLG=42 LLG=43 PAK=0 LLG=43), Text(value = RFZ=5.6 TFZ=3.5 PAK=0 LLG=40 LLG=40 PAK=0 LLG=40) ] ) == {#}: List( [ Text(value = RFZ=5.1 TFZ=4.4 PAK=1 LLG=49 TFZ==6.0 LLG=49 TFZ==6.0 PAK=1 LLG=49 TFZ==6.0), Text(value = RFZ=5.6 TFZ=3.2 PAK=0 LLG=42 LLG=43 PAK=0 LLG=43), Text(value = RFZ=5.6 TFZ=3.5 PAK=0 LLG=40 LLG=40 PAK=0 LLG=40) ] ) EQUAL Result: SOLUTION_COUNT {*}: Integer(value = 3) == {#}: Integer(value = 3) EQUAL Result: BFACTOR {*}: List( [ List( [ Bfactor(value = 0.128) ] ), List( [ Bfactor(value = -0.478) ] ), List( [ Bfactor(value = 0.305) ] ) ] ) == {#}: List( [ List( [ Bfactor(value = 0.082) ] ), List( [ Bfactor(value = -0.391) ] ), List( [ Bfactor(value = 0.305) ] ) ] ) EQUAL Result: SOLUTIONS {*}: List( [ Solution(Molecule(space_group = 'C 1 2 1', ensemble = 1i6p, rotation = ( 359.25, 92.57, 135.55 ), translation = ( -0.20467, 0.49903, -0.89044 ))), Solution(Molecule(space_group = 'C 1 2 1', ensemble = 1i6p, rotation = ( 177.94, 86.40, 135.03 ), translation = ( -0.08444, -0.51122, -0.89392 ))), Solution(Molecule(space_group = 'C 1 2 1', ensemble = 1i6p, rotation = ( 241.25, 85.40, 132.71 ), translation = ( -0.00543, 0.49648, -0.89986 ))) ] ) == {#}: List( [ Solution(Molecule(space_group = 'C 1 2 1', ensemble = 1i6p, rotation = ( 359.26, 92.57, 135.56 ), translation = ( -0.20471, 0.49909, -0.89020 ))), Solution(Molecule(space_group = 'C 1 2 1', ensemble = 1i6p, rotation = ( 177.95, 86.26, 134.92 ), translation = ( -0.08497, -0.51044, -0.89635 ))), Solution(Molecule(space_group = 'C 1 2 1', ensemble = 1i6p, rotation = ( 241.24, 85.40, 132.71 ), translation = ( -0.00542, 0.49642, -0.89986 ))) ] ) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK ================================== Test 38: tst_auto_hibcacb - script ================================== ============ Comparisons: ============ auto_pak_rnp_function: ---------------------- Result: SOLUTION_SCORES {*}: List( [ LLGScore(value = 48.83), LLGScore(value = 42.64), LLGScore(value = 40.35) ] ) == {#}: List( [ LLGScore(value = 48.80), LLGScore(value = 42.80), LLGScore(value = 40.40) ] ) EQUAL symmetry_information: --------------------- Result: UNIT_CELL {*}: List( [ CellAxis(value = 232.807), CellAxis(value = 144.602), CellAxis(value = 52.101), CellAngle(value = 90.00), CellAngle(value = 94.10), CellAngle(value = 90.00) ] ) == {#}: List( [ CellAxis(value = 232.810), CellAxis(value = 144.600), CellAxis(value = 52.100), CellAngle(value = 90.00), CellAngle(value = 94.10), CellAngle(value = 90.00) ] ) EQUAL solutions: ---------- Result: SOLUTION_ANNOTATIONS {*}: List( [ Text(value = RFZ=5.1 TFZ=4.4 PAK=1 LLG=49 TFZ==6.0 LLG=49 TFZ==6.0 PAK=1 LLG=49 TFZ==6.0), Text(value = RFZ=5.6 TFZ=3.2 PAK=0 LLG=42 LLG=43 PAK=0 LLG=43), Text(value = RFZ=5.6 TFZ=3.5 PAK=0 LLG=40 LLG=40 PAK=0 LLG=40) ] ) == {#}: List( [ Text(value = RFZ=5.1 TFZ=4.4 PAK=1 LLG=49 TFZ==6.0 LLG=49 TFZ==6.0 PAK=1 LLG=49 TFZ==6.0), Text(value = RFZ=5.6 TFZ=3.2 PAK=0 LLG=42 LLG=43 PAK=0 LLG=43), Text(value = RFZ=5.6 TFZ=3.5 PAK=0 LLG=40 LLG=40 PAK=0 LLG=40) ] ) EQUAL Result: SOLUTION_COUNT {*}: Integer(value = 3) == {#}: Integer(value = 3) EQUAL Result: BFACTOR {*}: List( [ List( [ Bfactor(value = 0.128) ] ), List( [ Bfactor(value = -0.478) ] ), List( [ Bfactor(value = 0.305) ] ) ] ) == {#}: List( [ List( [ Bfactor(value = 0.082) ] ), List( [ Bfactor(value = -0.391) ] ), List( [ Bfactor(value = 0.305) ] ) ] ) EQUAL Result: SOLUTIONS {*}: List( [ Solution(Molecule(space_group = 'C 1 2 1', ensemble = 1i6p, rotation = ( 359.25, 92.57, 135.55 ), translation = ( -0.20467, 0.49903, -0.89044 ))), Solution(Molecule(space_group = 'C 1 2 1', ensemble = 1i6p, rotation = ( 177.94, 86.40, 135.03 ), translation = ( -0.08444, -0.51122, -0.89392 ))), Solution(Molecule(space_group = 'C 1 2 1', ensemble = 1i6p, rotation = ( 241.25, 85.40, 132.71 ), translation = ( -0.00543, 0.49648, -0.89986 ))) ] ) == {#}: List( [ Solution(Molecule(space_group = 'C 1 2 1', ensemble = 1i6p, rotation = ( 359.26, 92.57, 135.56 ), translation = ( -0.20471, 0.49909, -0.89020 ))), Solution(Molecule(space_group = 'C 1 2 1', ensemble = 1i6p, rotation = ( 177.94, 86.26, 134.92 ), translation = ( -0.08497, -0.51044, -0.89635 ))), Solution(Molecule(space_group = 'C 1 2 1', ensemble = 1i6p, rotation = ( 241.24, 85.40, 132.71 ), translation = ( -0.00542, 0.49642, -0.89986 ))) ] ) EQUAL vrms_refinement: ---------------- Result: VRMS_RMS {*}: List( [ List( [ List( [ VRMS(value = 0.536) ] ) ] ), List( [ List( [ VRMS(value = 0.828) ] ) ] ), List( [ List( [ VRMS(value = 0.752) ] ) ] ) ] ) == {#}: List( [ List( [ List( [ VRMS(value = 0.536) ] ) ] ), List( [ List( [ VRMS(value = 0.828) ] ) ] ), List( [ List( [ VRMS(value = 0.752) ] ) ] ) ] ) EQUAL Result: VRMS_ENSEMBLE {*}: List( [ List( [ Text(value = 1i6p) ] ), List( [ Text(value = 1i6p) ] ), List( [ Text(value = 1i6p) ] ) ] ) == {#}: List( [ List( [ Text(value = 1i6p) ] ), List( [ Text(value = 1i6p) ] ), List( [ Text(value = 1i6p) ] ) ] ) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK ============================== Test 39: tst_rnp_toxd - python ============================== ============ Comparisons: ============ auto_pak_rnp_function: ---------------------- Result: SOLUTION_SCORES {*}: List( [ LLGScore(value = 62.15) ] ) == {#}: List( [ LLGScore(value = 62.15) ] ) EQUAL vrms_refinement: ---------------- Result: VRMS_ENSEMBLE {*}: List( [ List( [ Text(value = toxd) ] ) ] ) == {#}: List( [ List( [ Text(value = toxd) ] ) ] ) EQUAL Result: VRMS_RMS {*}: List( [ List( [ List( [ VRMS(value = 1.136), VRMS(value = 1.120) ] ) ] ) ] ) == {#}: List( [ List( [ List( [ VRMS(value = 1.136), VRMS(value = 1.120) ] ) ] ) ] ) EQUAL symmetry_information: --------------------- Result: UNIT_CELL {*}: List( [ CellAxis(value = 73.582), CellAxis(value = 38.733), CellAxis(value = 23.189), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) == {#}: List( [ CellAxis(value = 73.582), CellAxis(value = 38.733), CellAxis(value = 23.189), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) EQUAL solutions: ---------- Result: SOLUTION_ANNOTATIONS {*}: List( [ Text(value = RFZ=3.7 TFZ=8.1 LLG=62 TFZ==8.2) ] ) == {#}: List( [ Text(value = RFZ=3.7 TFZ=8.1 LLG=62 TFZ==8.2) ] ) EQUAL Result: SOLUTION_COUNT {*}: Integer(value = 1) == {#}: Integer(value = 1) EQUAL Result: BFACTOR {*}: List( [ List( [ Bfactor(value = 2.756) ] ) ] ) == {#}: List( [ List( [ Bfactor(value = 2.756) ] ) ] ) EQUAL Result: SOLUTIONS {*}: List( [ Solution(Molecule(space_group = 'P 21 21 21', ensemble = toxd, rotation = ( 142.59, 22.50, 202.63 ), translation = ( 0.88160, 0.19895, 0.92854 ))) ] ) == {#}: List( [ Solution(Molecule(space_group = 'P 21 21 21', ensemble = toxd, rotation = ( 142.59, 22.50, 202.63 ), translation = ( 0.88160, 0.19895, 0.92854 ))) ] ) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK ============================== Test 40: tst_rnp_toxd - script ============================== ============ Comparisons: ============ auto_pak_rnp_function: ---------------------- Result: SOLUTION_SCORES {*}: List( [ LLGScore(value = 62.15) ] ) == {#}: List( [ LLGScore(value = 62.20) ] ) EQUAL symmetry_information: --------------------- Result: UNIT_CELL {*}: List( [ CellAxis(value = 73.582), CellAxis(value = 38.733), CellAxis(value = 23.189), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) == {#}: List( [ CellAxis(value = 73.580), CellAxis(value = 38.730), CellAxis(value = 23.190), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) EQUAL solutions: ---------- Result: SOLUTION_ANNOTATIONS {*}: List( [ Text(value = RFZ=3.7 TFZ=8.1 LLG=62 TFZ==8.2) ] ) == {#}: List( [ Text(value = RFZ=3.7 TFZ=8.1 LLG=62 TFZ==8.2) ] ) EQUAL Result: SOLUTION_COUNT {*}: Integer(value = 1) == {#}: Integer(value = 1) EQUAL Result: BFACTOR {*}: List( [ List( [ Bfactor(value = 2.756) ] ) ] ) == {#}: List( [ List( [ Bfactor(value = 2.756) ] ) ] ) EQUAL Result: SOLUTIONS {*}: List( [ Solution(Molecule(space_group = 'P 21 21 21', ensemble = toxd, rotation = ( 142.59, 22.50, 202.63 ), translation = ( 0.88160, 0.19895, 0.92854 ))) ] ) == {#}: List( [ Solution(Molecule(space_group = 'P 21 21 21', ensemble = toxd, rotation = ( 142.59, 22.50, 202.63 ), translation = ( 0.88160, 0.19895, 0.92854 ))) ] ) EQUAL vrms_refinement: ---------------- Result: VRMS_RMS {*}: List( [ List( [ List( [ VRMS(value = 1.136), VRMS(value = 1.120) ] ) ] ) ] ) == {#}: List( [ List( [ List( [ VRMS(value = 1.139), VRMS(value = 1.121) ] ) ] ) ] ) EQUAL Result: VRMS_ENSEMBLE {*}: List( [ List( [ Text(value = toxd) ] ) ] ) == {#}: List( [ List( [ Text(value = toxd) ] ) ] ) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK =================================== Test 41: tst_brf_beta_blip - python =================================== ============ Comparisons: ============ rotation_function: ------------------ Result: SOLUTION_COUNT {*}: Integer(value = 1) == {#}: Integer(value = 1) EQUAL Result: SOLUTION_ANNOTATION {*}: Text(value = ) == {#}: Text(value = ) EQUAL Result: SOLUTIONS {*}: List( [ RotationPeak(ensemble = beta,rotation = ( 83.66, 40.00, 182.15 )) ] ) == {#}: List( [ RotationPeak(ensemble = beta,rotation = ( 83.66, 40.00, 182.15 )) ] ) EQUAL Result: SOLUTION_SCORES {*}: List( [ RFScore(value = 85.691) ] ) == {#}: List( [ RFScore(value = 85.691) ] ) EQUAL Result: SOLUTION_Z_SCORES {*}: List( [ ZScore(value = 10.0419) ] ) == {#}: List( [ ZScore(value = 10.0419) ] ) EQUAL symmetry_information: --------------------- Result: UNIT_CELL {*}: List( [ CellAxis(value = 75.110), CellAxis(value = 75.110), CellAxis(value = 133.310), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 120.00) ] ) == {#}: List( [ CellAxis(value = 75.110), CellAxis(value = 75.110), CellAxis(value = 133.310), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 120.00) ] ) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 6, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK =================================== Test 42: tst_brf_beta_blip - script =================================== ============ Comparisons: ============ rotation_function: ------------------ Result: SOLUTION_COUNT {*}: Integer(value = 1) == {#}: Integer(value = 1) EQUAL Result: SOLUTION_ANNOTATION {*}: Text(value = ) == {#}: Text(value = ) EQUAL Result: SOLUTIONS {*}: List( [ RotationPeak(ensemble = beta,rotation = ( 83.66, 40.00, 182.15 )) ] ) == {#}: List( [ RotationPeak(ensemble = beta,rotation = ( 83.66, 40.00, 182.15 )) ] ) EQUAL Result: SOLUTION_SCORES {*}: List( [ RFScore(value = 85.691) ] ) == {#}: List( [ RFScore(value = 85.690) ] ) EQUAL Result: SOLUTION_Z_SCORES {*}: List( [ ZScore(value = 10.0419) ] ) == {#}: List( [ ZScore(value = 10.0400) ] ) EQUAL symmetry_information: --------------------- Result: UNIT_CELL {*}: List( [ CellAxis(value = 75.110), CellAxis(value = 75.110), CellAxis(value = 133.310), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 120.00) ] ) == {#}: List( [ CellAxis(value = 75.110), CellAxis(value = 75.110), CellAxis(value = 133.310), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 120.00) ] ) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 6, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK ================================= Test 43: tstb_ep_rusti_s - python ================================= ============ Comparisons: ============ sad_specific_statistics: ------------------------ Result: F_PRIME {*}: List( [ ScatteringFactor(value = 0.29), ScatteringFactor(value = -9.09) ] ) == {#}: List( [ ScatteringFactor(value = 0.29), ScatteringFactor(value = -9.09) ] ) EQUAL Result: F_ELEM {*}: List( [ Text(value = S), Text(value = CU) ] ) == {#}: List( [ Text(value = S), Text(value = CU) ] ) EQUAL Result: F_DOUBLEPRIME {*}: List( [ ScatteringFactor(value = 0.45), ScatteringFactor(value = 3.93) ] ) == {#}: List( [ ScatteringFactor(value = 0.45), ScatteringFactor(value = 3.93) ] ) EQUAL ep_dataset_statistics: ---------------------- Result: MILLER_SIZE {*}: Integer(value = 7898) == {#}: Integer(value = 7898) EQUAL ep_phasing_statistics: ---------------------- Result: LLG {*}: SAD_LLG(value = -693.3) == {#}: SAD_LLG(value = -693.3) EQUAL Result: ATOMS_COUNT {*}: Integer(value = 3) == {#}: Integer(value = 3) EQUAL Result: ATOMS {*}: AtomSet(Atom 'CU'(coords = ( 0.15014, 0.24956, 0.42650 ), occ = 1.033, uiso = -1.000), Atom 'S'(coords = ( 0.16041, 0.21825, 0.37626 ), occ = 1.340, uiso = 0.125), Atom 'S'(coords = ( 0.08098, 0.26583, 0.42188 ), occ = 1.039, uiso = 0.135)) == {#}: AtomSet(Atom 'CU'(coords = ( 0.15014, 0.24956, 0.42650 ), occ = 1.033, uiso = -1.000), Atom 'S'(coords = ( 0.16041, 0.21825, 0.37626 ), occ = 1.340, uiso = 0.125), Atom 'S'(coords = ( 0.08098, 0.26583, 0.42189 ), occ = 1.039, uiso = 0.135)) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK ================================= Test 44: tstb_ep_rusti_s - script ================================= ============ Comparisons: ============ sad_specific_statistics: ------------------------ Result: F_PRIME {*}: List( [ ScatteringFactor(value = 0.29), ScatteringFactor(value = -9.09) ] ) == {#}: List( [ ScatteringFactor(value = 0.29), ScatteringFactor(value = -9.09) ] ) EQUAL Result: F_ELEM {*}: List( [ Text(value = S), Text(value = CU) ] ) == {#}: List( [ Text(value = S), Text(value = CU) ] ) EQUAL Result: F_DOUBLEPRIME {*}: List( [ ScatteringFactor(value = 0.45), ScatteringFactor(value = 3.93) ] ) == {#}: List( [ ScatteringFactor(value = 0.45), ScatteringFactor(value = 3.93) ] ) EQUAL ep_dataset_statistics: ---------------------- Result: MILLER_SIZE {*}: Integer(value = 7898) == {#}: Integer(value = 7898) EQUAL ep_phasing_statistics: ---------------------- Result: LLG {*}: SAD_LLG(value = -693.3) == {#}: SAD_LLG(value = -693.3) EQUAL Result: ATOMS_COUNT {*}: Integer(value = 3) == {#}: Integer(value = 3) EQUAL Result: ATOMS {*}: AtomSet(Atom 'CU'(coords = ( 0.15014, 0.24956, 0.42650 ), occ = 1.033, uiso = -1.000), Atom 'S'(coords = ( 0.16041, 0.21825, 0.37626 ), occ = 1.340, uiso = 0.125), Atom 'S'(coords = ( 0.08098, 0.26583, 0.42188 ), occ = 1.039, uiso = 0.135)) == {#}: AtomSet(Atom 'CU'(coords = ( 0.15010, 0.24960, 0.42650 ), occ = 1.030, uiso = -1.000), Atom 'S'(coords = ( 0.16040, 0.21830, 0.37630 ), occ = 1.340, uiso = 0.125), Atom 'S'(coords = ( 0.08100, 0.26580, 0.42190 ), occ = 1.040, uiso = 0.136)) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK =================================== Test 45: tst_ptf_1bik_toxd - python =================================== ============ Comparisons: ============ auto_pak_rnp_function: ---------------------- Result: SOLUTION_SCORES {*}: List( [ LLGScore(value = 164.28) ] ) == {#}: List( [ LLGScore(value = 164.39) ] ) EQUAL vrms_refinement: ---------------- Result: VRMS_ENSEMBLE {*}: List( [ List( [ Text(value = ens1bik) ] ) ] ) == {#}: List( [ List( [ Text(value = ens1bik) ] ) ] ) EQUAL Result: VRMS_RMS {*}: List( [ List( [ List( [ VRMS(value = 0.797) ] ) ] ) ] ) == {#}: List( [ List( [ List( [ VRMS(value = 0.797) ] ) ] ) ] ) EQUAL symmetry_information: --------------------- Result: UNIT_CELL {*}: List( [ CellAxis(value = 73.582), CellAxis(value = 38.733), CellAxis(value = 23.189), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) == {#}: List( [ CellAxis(value = 73.582), CellAxis(value = 38.733), CellAxis(value = 23.189), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) EQUAL solutions: ---------- Result: SOLUTION_ANNOTATIONS {*}: List( [ Text(value = RFZ=5.5 TFZ=31.4 PAK=0 LLG=113 LLG=164 PAK=1 LLG=164) ] ) == {#}: List( [ Text(value = RFZ=5.5 TFZ=31.4 PAK=0 LLG=113 LLG=164 PAK=1 LLG=164) ] ) EQUAL Result: SOLUTION_COUNT {*}: Integer(value = 1) == {#}: Integer(value = 1) EQUAL Result: BFACTOR {*}: List( [ List( [ Bfactor(value = 0.201) ] ) ] ) == {#}: List( [ List( [ Bfactor(value = 0.202) ] ) ] ) EQUAL Result: SOLUTIONS {*}: List( [ Solution(Molecule(space_group = 'P 21 21 21', ensemble = ens1bik, rotation = ( 321.40, 21.14, 204.27 ), translation = ( 0.62263, -0.19923, -0.52843 ))) ] ) == {#}: List( [ Solution(Molecule(space_group = 'P 21 21 21', ensemble = ens1bik, rotation = ( 321.39, 21.13, 204.28 ), translation = ( 0.62266, -0.19937, -0.52816 ))) ] ) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK =================================== Test 46: tst_ptf_1bik_toxd - script =================================== ============ Comparisons: ============ auto_pak_rnp_function: ---------------------- Result: SOLUTION_SCORES {*}: List( [ LLGScore(value = 164.28) ] ) == {#}: List( [ LLGScore(value = 164.40) ] ) EQUAL symmetry_information: --------------------- Result: UNIT_CELL {*}: List( [ CellAxis(value = 73.582), CellAxis(value = 38.733), CellAxis(value = 23.189), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) == {#}: List( [ CellAxis(value = 73.580), CellAxis(value = 38.730), CellAxis(value = 23.190), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) EQUAL solutions: ---------- Result: SOLUTION_ANNOTATIONS {*}: List( [ Text(value = RFZ=5.5 TFZ=31.4 PAK=0 LLG=113 LLG=164 PAK=1 LLG=164) ] ) == {#}: List( [ Text(value = RFZ=5.5 TFZ=31.4 PAK=0 LLG=113 LLG=164 PAK=1 LLG=164) ] ) EQUAL Result: SOLUTION_COUNT {*}: Integer(value = 1) == {#}: Integer(value = 1) EQUAL Result: BFACTOR {*}: List( [ List( [ Bfactor(value = 0.201) ] ) ] ) == {#}: List( [ List( [ Bfactor(value = 0.202) ] ) ] ) EQUAL Result: SOLUTIONS {*}: List( [ Solution(Molecule(space_group = 'P 21 21 21', ensemble = ens1bik, rotation = ( 321.40, 21.14, 204.27 ), translation = ( 0.62263, -0.19923, -0.52843 ))) ] ) == {#}: List( [ Solution(Molecule(space_group = 'P 21 21 21', ensemble = ens1bik, rotation = ( 321.39, 21.13, 204.28 ), translation = ( 0.62266, -0.19937, -0.52816 ))) ] ) EQUAL vrms_refinement: ---------------- Result: VRMS_RMS {*}: List( [ List( [ List( [ VRMS(value = 0.797) ] ) ] ) ] ) == {#}: List( [ List( [ List( [ VRMS(value = 0.800) ] ) ] ) ] ) EQUAL Result: VRMS_ENSEMBLE {*}: List( [ List( [ Text(value = ens1bik) ] ) ] ) == {#}: List( [ List( [ Text(value = ens1bik) ] ) ] ) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK ==================================== Test 47: tst_anisotropy_iod - python ==================================== ============ Comparisons: ============ mr_dataset_statistics: ---------------------- Result: SIGF_SIZE {*}: Integer(value = 10038) == {#}: Integer(value = 10038) EQUAL Result: F_SIZE {*}: Integer(value = 10038) == {#}: Integer(value = 10038) EQUAL Result: MILLER_SIZE {*}: Integer(value = 10038) == {#}: Integer(value = 10038) EQUAL symmetry_information: --------------------- Result: UNIT_CELL {*}: List( [ CellAxis(value = 78.110), CellAxis(value = 78.110), CellAxis(value = 37.010), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) == {#}: List( [ CellAxis(value = 78.110), CellAxis(value = 78.110), CellAxis(value = 37.010), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) EQUAL anisotropy_correction: ---------------------- Result: WILSON_K {*}: WilsonK(value = 1.21937) == {#}: WilsonK(value = 1.21937) EQUAL Result: WILSON_B {*}: WilsonB(value = 18.937018) == {#}: WilsonB(value = 18.937018) EQUAL Result: PRINCIPAL_COMPONENTS {*}: List( [ AnisotropyPrincipalComponent(value = 1.19925), AnisotropyPrincipalComponent(value = 1.19925), AnisotropyPrincipalComponent(value = -2.39850) ] ) == {#}: List( [ AnisotropyPrincipalComponent(value = 1.19925), AnisotropyPrincipalComponent(value = 1.19925), AnisotropyPrincipalComponent(value = -2.39850) ] ) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK ==================================== Test 48: tst_anisotropy_iod - script ==================================== ============ Comparisons: ============ mr_dataset_statistics: ---------------------- Result: SIGF_SIZE {*}: Integer(value = 10038) == {#}: Integer(value = 10038) EQUAL Result: F_SIZE {*}: Integer(value = 10038) == {#}: Integer(value = 10038) EQUAL Result: MILLER_SIZE {*}: Integer(value = 10038) == {#}: Integer(value = 10038) EQUAL symmetry_information: --------------------- Result: UNIT_CELL {*}: List( [ CellAxis(value = 78.110), CellAxis(value = 78.110), CellAxis(value = 37.010), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) == {#}: List( [ CellAxis(value = 78.110), CellAxis(value = 78.110), CellAxis(value = 37.010), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) EQUAL anisotropy_correction: ---------------------- Result: WILSON_K {*}: WilsonK(value = 1.21937) == {#}: WilsonK(value = 1.21937) EQUAL Result: WILSON_B {*}: WilsonB(value = 18.937018) == {#}: WilsonB(value = 18.937000) EQUAL Result: PRINCIPAL_COMPONENTS {*}: List( [ AnisotropyPrincipalComponent(value = 1.19925), AnisotropyPrincipalComponent(value = 1.19925), AnisotropyPrincipalComponent(value = -2.39850) ] ) == {#}: List( [ AnisotropyPrincipalComponent(value = 1.19900), AnisotropyPrincipalComponent(value = 1.19900), AnisotropyPrincipalComponent(value = -2.39900) ] ) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK ======================================= Test 49: tst_ep_partial_ix_iod - python ======================================= Full traceback: Traceback (most recent call last): File "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/test_runner.py", line 1048, in run_multiple_tests resfilesuffix = params.suffix File "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/test_runner.py", line 181, in run_test_and_compare resfilesuffix = resfilesuffix, File "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/test_runner.py", line 116, in execute_test resfilesuffix = resfilesuffix, File "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/test_run_engine.py", line 68, in python_safe raise RuntimeError( "Error exit from process") RuntimeError: Error exit from process ERROR: Error exit from process ======================================= Test 50: tst_ep_partial_ix_iod - script ======================================= ============ Comparisons: ============ sad_specific_statistics: ------------------------ Result: F_PRIME {*}: List( [ ScatteringFactor(value = 0.00) ] ) == {#}: List( [ ScatteringFactor(value = 0.00) ] ) EQUAL Result: F_ELEM {*}: List( [ Text(value = AX) ] ) == {#}: List( [ Text(value = AX) ] ) EQUAL Result: F_DOUBLEPRIME {*}: List( [ ScatteringFactor(value = 1.00) ] ) == {#}: List( [ ScatteringFactor(value = 1.00) ] ) EQUAL ep_dataset_statistics: ---------------------- Result: MILLER_SIZE {*}: Integer(value = 10038) == {#}: Integer(value = 10038) EQUAL ep_phasing_statistics: ---------------------- Result: LLG {*}: SAD_LLG(value = -1181.7) == {#}: SAD_LLG(value = -1181.7) EQUAL Result: ATOMS_COUNT {*}: Integer(value = 15) == {#}: Integer(value = 15) EQUAL Result: ATOMS {*}: AtomSet(Atom 'AX'(coords = ( 0.15710, 0.15710, 0.50000 ), occ = 4.340, uiso = 0.302), Atom 'AX'(coords = ( 0.00653, 0.30365, 0.65015 ), occ = 4.881, uiso = 0.332), Atom 'AX'(coords = ( 0.09203, 0.13116, 0.39693 ), occ = 3.309, uiso = 0.283), Atom 'AX'(coords = ( -0.10223, 0.39095, 0.27975 ), occ = 1.906, uiso = 0.240), Atom 'AX'(coords = ( -0.04029, 0.07868, -0.08180 ), occ = 2.168, uiso = 0.343), Atom 'AX'(coords = ( 0.04166, 0.26138, -0.17337 ), occ = 2.755, uiso = 0.370), Atom 'AX'(coords = ( 0.14909, 0.37453, 0.43343 ), occ = 1.965, uiso = 0.324), Atom 'AX'(coords = ( 0.13334, 0.45934, 0.36536 ), occ = 2.503, uiso = 0.346), Atom 'AX'(coords = ( -0.12044, 0.24521, 0.41372 ), occ = 0.866, uiso = 0.211), Atom 'AX'(coords = ( -0.14328, 0.20118, 0.65559 ), occ = 1.187, uiso = 0.303), Atom 'AX'(coords = ( -0.14751, 0.13910, -0.13378 ), occ = 0.976, uiso = 0.295), Atom 'AX'(coords = ( -0.04295, 0.30696, -0.01706 ), occ = 1.070, uiso = 0.311), Atom 'AX'(coords = ( 0.13155, 0.16992, 0.15431 ), occ = 0.670, uiso = 0.238), Atom 'AX'(coords = ( 0.06959, 0.17144, -0.02054 ), occ = 0.707, uiso = 0.249), Atom 'AX'(coords = ( 0.03465, 0.47678, 0.53411 ), occ = 0.901, uiso = 0.321)) == {#}: AtomSet(Atom 'AX'(coords = ( 0.15710, 0.15710, 0.50000 ), occ = 4.340, uiso = 0.302), Atom 'AX'(coords = ( 0.00650, 0.30370, 0.65010 ), occ = 4.880, uiso = 0.332), Atom 'AX'(coords = ( 0.09200, 0.13120, 0.39690 ), occ = 3.310, uiso = 0.283), Atom 'AX'(coords = ( -0.10220, 0.39090, 0.27980 ), occ = 1.910, uiso = 0.239), Atom 'AX'(coords = ( -0.04030, 0.07870, -0.08180 ), occ = 2.170, uiso = 0.343), Atom 'AX'(coords = ( 0.04170, 0.26140, -0.17340 ), occ = 2.760, uiso = 0.370), Atom 'AX'(coords = ( 0.14910, 0.37450, 0.43340 ), occ = 1.960, uiso = 0.324), Atom 'AX'(coords = ( 0.13330, 0.45930, 0.36540 ), occ = 2.500, uiso = 0.346), Atom 'AX'(coords = ( -0.12040, 0.24520, 0.41370 ), occ = 0.870, uiso = 0.211), Atom 'AX'(coords = ( -0.14330, 0.20120, 0.65560 ), occ = 1.190, uiso = 0.303), Atom 'AX'(coords = ( -0.14750, 0.13910, -0.13380 ), occ = 0.980, uiso = 0.295), Atom 'AX'(coords = ( -0.04290, 0.30700, -0.01710 ), occ = 1.070, uiso = 0.311), Atom 'AX'(coords = ( 0.13160, 0.16990, 0.15430 ), occ = 0.670, uiso = 0.238), Atom 'AX'(coords = ( 0.06960, 0.17140, -0.02050 ), occ = 0.710, uiso = 0.250), Atom 'AX'(coords = ( 0.03460, 0.47680, 0.53410 ), occ = 0.900, uiso = 0.321)) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK =========================== Test 51: tst_sceds - python =========================== ============ Comparisons: ============ sceds_score: ------------ Result: 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 ) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 1, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK =========================== Test 52: tst_sceds - script =========================== ============ Comparisons: ============ sceds_score: ------------ Result: 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 ) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 1, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK ===================================== Test 53: tstb_ep_auto_trypse - python ===================================== ============ Comparisons: ============ ep_dataset_statistics: ---------------------- Result: MILLER_SIZE {*}: Integer(value = 6485) == {#}: Integer(value = 6485) EQUAL ep_phasing_statistics: ---------------------- Result: LLG {*}: SAD_LLG(value = -563.4) == {#}: SAD_LLG(value = -563.4) EQUAL Result: ATOMS_COUNT {*}: Integer(value = 1) == {#}: Integer(value = 1) EQUAL Result: ATOMS {*}: AtomSet(Atom 'SE'(coords = ( 0.57624, 0.04815, 0.48168 ), occ = 1.469, uiso = 0.178)) == {#}: AtomSet(Atom 'SE'(coords = ( 0.57624, 0.04815, 0.48168 ), occ = 1.469, uiso = 0.178)) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 4, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK ===================================== Test 54: tstb_ep_auto_trypse - script ===================================== ============ Comparisons: ============ ep_dataset_statistics: ---------------------- Result: MILLER_SIZE {*}: Integer(value = 6485) == {#}: Integer(value = 6485) EQUAL ep_phasing_statistics: ---------------------- Result: LLG {*}: SAD_LLG(value = -563.4) == {#}: SAD_LLG(value = -563.4) EQUAL Result: ATOMS_COUNT {*}: Integer(value = 1) == {#}: Integer(value = 1) EQUAL Result: ATOMS {*}: AtomSet(Atom 'SE'(coords = ( 0.57624, 0.04815, 0.48168 ), occ = 1.469, uiso = 0.178)) == {#}: AtomSet(Atom 'SE'(coords = ( 0.57620, 0.04820, 0.48170 ), occ = 1.470, uiso = 0.178)) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 4, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK ===================================== Test 55: tstl_auto_beta_blip - python ===================================== ============ Comparisons: ============ auto_pak_rnp_function: ---------------------- Result: SOLUTION_SCORES {*}: List( [ LLGScore(value = 1053.55) ] ) == {#}: List( [ LLGScore(value = 1053.55) ] ) EQUAL vrms_refinement: ---------------- Result: VRMS_ENSEMBLE {*}: List( [ List( [ Text(value = beta), Text(value = blip) ] ) ] ) == {#}: List( [ List( [ Text(value = beta), Text(value = blip) ] ) ] ) EQUAL Result: VRMS_RMS {*}: List( [ List( [ List( [ VRMS(value = 0.676) ] ), List( [ VRMS(value = 0.809) ] ) ] ) ] ) == {#}: List( [ List( [ List( [ VRMS(value = 0.676) ] ), List( [ VRMS(value = 0.809) ] ) ] ) ] ) EQUAL symmetry_information: --------------------- Result: UNIT_CELL {*}: List( [ CellAxis(value = 75.110), CellAxis(value = 75.110), CellAxis(value = 133.310), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 120.00) ] ) == {#}: List( [ CellAxis(value = 75.110), CellAxis(value = 75.110), CellAxis(value = 133.310), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 120.00) ] ) EQUAL solutions: ---------- Result: SOLUTION_ANNOTATIONS {*}: List( [ Text(value = RFZ=10.3 TFZ=19.2 PAK=0 LLG=457 TFZ==23.7 RFZ=7.2 TFZ=26.8 PAK=0 LLG=1038 TFZ==30.0 LLG=1054 TFZ==30.2) ] ) == {#}: List( [ Text(value = RFZ=10.3 TFZ=19.2 PAK=0 LLG=457 TFZ==23.7 RFZ=7.2 TFZ=26.8 PAK=0 LLG=1038 TFZ==30.0 LLG=1054 TFZ==30.2) ] ) EQUAL Result: SOLUTION_COUNT {*}: Integer(value = 1) == {#}: Integer(value = 1) EQUAL Result: BFACTOR {*}: List( [ List( [ Bfactor(value = 5.641), Bfactor(value = 10.786) ] ) ] ) == {#}: List( [ List( [ Bfactor(value = 5.641), Bfactor(value = 10.786) ] ) ] ) EQUAL Result: SOLUTIONS {*}: List( [ Solution(Molecule(space_group = 'P 32 2 1', ensemble = beta, rotation = ( 200.92, 41.27, 183.90 ), translation = ( -0.49561, -0.15817, -0.28090 )), Molecule(space_group = 'P 32 2 1', ensemble = blip, rotation = ( 43.88, 80.98, 117.29 ), translation = ( -0.12351, 0.29366, -0.09240 ))) ] ) == {#}: List( [ Solution(Molecule(space_group = 'P 32 2 1', ensemble = beta, rotation = ( 200.92, 41.27, 183.90 ), translation = ( -0.49561, -0.15817, -0.28090 )), Molecule(space_group = 'P 32 2 1', ensemble = blip, rotation = ( 43.88, 80.98, 117.29 ), translation = ( -0.12351, 0.29366, -0.09240 ))) ] ) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK ===================================== Test 56: tstl_auto_beta_blip - script ===================================== ============ Comparisons: ============ auto_pak_rnp_function: ---------------------- Result: SOLUTION_SCORES {*}: List( [ LLGScore(value = 1053.55) ] ) == {#}: List( [ LLGScore(value = 1053.50) ] ) EQUAL symmetry_information: --------------------- Result: UNIT_CELL {*}: List( [ CellAxis(value = 75.110), CellAxis(value = 75.110), CellAxis(value = 133.310), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 120.00) ] ) == {#}: List( [ CellAxis(value = 75.110), CellAxis(value = 75.110), CellAxis(value = 133.310), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 120.00) ] ) EQUAL solutions: ---------- Result: SOLUTION_ANNOTATIONS {*}: List( [ Text(value = RFZ=10.3 TFZ=19.2 PAK=0 LLG=457 TFZ==23.7 RFZ=7.2 TFZ=26.8 PAK=0 LLG=1038 TFZ==30.0 LLG=1054 TFZ==30.2) ] ) == {#}: List( [ Text(value = RFZ=10.3 TFZ=19.2 PAK=0 LLG=457 TFZ==23.7 RFZ=7.2 TFZ=26.8 PAK=0 LLG=1038 TFZ==30.0 LLG=1054 TFZ==30.2) ] ) EQUAL Result: SOLUTION_COUNT {*}: Integer(value = 1) == {#}: Integer(value = 1) EQUAL Result: BFACTOR {*}: List( [ List( [ Bfactor(value = 5.641), Bfactor(value = 10.786) ] ) ] ) == {#}: List( [ List( [ Bfactor(value = 5.641), Bfactor(value = 10.786) ] ) ] ) EQUAL Result: SOLUTIONS {*}: List( [ Solution(Molecule(space_group = 'P 32 2 1', ensemble = beta, rotation = ( 200.92, 41.27, 183.90 ), translation = ( -0.49561, -0.15817, -0.28090 )), Molecule(space_group = 'P 32 2 1', ensemble = blip, rotation = ( 43.88, 80.98, 117.29 ), translation = ( -0.12351, 0.29366, -0.09240 ))) ] ) == {#}: List( [ Solution(Molecule(space_group = 'P 32 2 1', ensemble = beta, rotation = ( 200.92, 41.27, 183.90 ), translation = ( -0.49561, -0.15817, -0.28090 )), Molecule(space_group = 'P 32 2 1', ensemble = blip, rotation = ( 43.88, 80.98, 117.29 ), translation = ( -0.12351, 0.29366, -0.09240 ))) ] ) EQUAL vrms_refinement: ---------------- Result: VRMS_RMS {*}: List( [ List( [ List( [ VRMS(value = 0.676) ] ), List( [ VRMS(value = 0.809) ] ) ] ) ] ) == {#}: List( [ List( [ List( [ VRMS(value = 0.675) ] ), List( [ VRMS(value = 0.811) ] ) ] ) ] ) EQUAL Result: VRMS_ENSEMBLE {*}: List( [ List( [ Text(value = beta), Text(value = blip) ] ) ] ) == {#}: List( [ List( [ Text(value = beta), Text(value = blip) ] ) ] ) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK ========================================== Test 57: tst_ep_atoms_partial_iod - python ========================================== Full traceback: Traceback (most recent call last): File "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/test_runner.py", line 1048, in run_multiple_tests resfilesuffix = params.suffix File "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/test_runner.py", line 181, in run_test_and_compare resfilesuffix = resfilesuffix, File "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/test_runner.py", line 116, in execute_test resfilesuffix = resfilesuffix, File "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/test_run_engine.py", line 68, in python_safe raise RuntimeError( "Error exit from process") RuntimeError: Error exit from process ERROR: Error exit from process ========================================== Test 58: tst_ep_atoms_partial_iod - script ========================================== ============ Comparisons: ============ sad_specific_statistics: ------------------------ Result: F_PRIME {*}: List( [ ScatteringFactor(value = -0.58) ] ) == {#}: List( [ ScatteringFactor(value = -0.58) ] ) EQUAL Result: F_ELEM {*}: List( [ Text(value = I) ] ) == {#}: List( [ Text(value = I) ] ) EQUAL Result: F_DOUBLEPRIME {*}: List( [ ScatteringFactor(value = 6.84) ] ) == {#}: List( [ ScatteringFactor(value = 6.84) ] ) EQUAL ep_dataset_statistics: ---------------------- Result: MILLER_SIZE {*}: Integer(value = 10038) == {#}: Integer(value = 10038) EQUAL ep_phasing_statistics: ---------------------- Result: LLG {*}: SAD_LLG(value = -1410.9) == {#}: SAD_LLG(value = -1410.9) EQUAL Result: ATOMS_COUNT {*}: Integer(value = 17) == {#}: Integer(value = 17) EQUAL Result: ATOMS {*}: AtomSet(Atom 'I'(coords = ( 0.15715, 0.15715, 0.50000 ), occ = 0.647, uiso = 0.280), Atom 'I'(coords = ( 0.00647, 0.30358, 0.65021 ), occ = 0.694, uiso = 0.297), Atom 'I'(coords = ( 0.09206, 0.13121, 0.39664 ), occ = 0.474, uiso = 0.258), Atom 'I'(coords = ( 0.10197, 0.60899, 0.77993 ), occ = 0.277, uiso = 0.229), Atom 'I'(coords = ( 0.04009, 0.92137, 0.41927 ), occ = 0.357, uiso = 0.362), Atom 'I'(coords = ( 0.12639, 0.64865, 0.18287 ), occ = 0.277, uiso = 0.289), Atom 'I'(coords = ( 0.13353, 0.45935, 0.36526 ), occ = 0.375, uiso = 0.329), Atom 'I'(coords = ( 0.04184, 0.26094, -0.17371 ), occ = 0.416, uiso = 0.375), Atom 'I'(coords = ( -0.14292, 0.20036, 0.65602 ), occ = 0.183, uiso = 0.319), Atom 'I'(coords = ( 0.03658, 0.38795, 0.72501 ), occ = 0.122, uiso = 0.299), Atom 'I'(coords = ( -0.04237, 0.30684, -0.01720 ), occ = 0.159, uiso = 0.320), Atom 'I'(coords = ( -0.12023, 0.24446, 0.41384 ), occ = 0.140, uiso = 0.229), Atom 'I'(coords = ( -0.14746, 0.13839, -0.13291 ), occ = 0.149, uiso = 0.277), Atom 'I'(coords = ( 0.13118, 0.16944, 0.15368 ), occ = 0.101, uiso = 0.231), Atom 'I'(coords = ( 0.06891, 0.17170, -0.01957 ), occ = 0.110, uiso = 0.261), Atom 'I'(coords = ( 0.07259, 0.11641, 0.06771 ), occ = 0.096, uiso = 0.251), Atom 'I'(coords = ( 0.03441, 0.47655, 0.53416 ), occ = 0.127, uiso = 0.321)) == {#}: AtomSet(Atom 'I'(coords = ( 0.15710, 0.15710, 0.50000 ), occ = 0.650, uiso = 0.280), Atom 'I'(coords = ( 0.00650, 0.30360, 0.65020 ), occ = 0.690, uiso = 0.297), Atom 'I'(coords = ( 0.09210, 0.13120, 0.39660 ), occ = 0.470, uiso = 0.258), Atom 'I'(coords = ( 0.10200, 0.60900, 0.77990 ), occ = 0.280, uiso = 0.229), Atom 'I'(coords = ( 0.04010, 0.92140, 0.41930 ), occ = 0.360, uiso = 0.362), Atom 'I'(coords = ( 0.12640, 0.64870, 0.18290 ), occ = 0.280, uiso = 0.289), Atom 'I'(coords = ( 0.13350, 0.45930, 0.36530 ), occ = 0.370, uiso = 0.329), Atom 'I'(coords = ( 0.04180, 0.26090, -0.17370 ), occ = 0.420, uiso = 0.375), Atom 'I'(coords = ( -0.14290, 0.20040, 0.65600 ), occ = 0.180, uiso = 0.319), Atom 'I'(coords = ( 0.03660, 0.38800, 0.72500 ), occ = 0.120, uiso = 0.299), Atom 'I'(coords = ( -0.04240, 0.30680, -0.01720 ), occ = 0.160, uiso = 0.320), Atom 'I'(coords = ( -0.12020, 0.24450, 0.41380 ), occ = 0.140, uiso = 0.229), Atom 'I'(coords = ( -0.14750, 0.13840, -0.13290 ), occ = 0.150, uiso = 0.277), Atom 'I'(coords = ( 0.13120, 0.16940, 0.15370 ), occ = 0.100, uiso = 0.231), Atom 'I'(coords = ( 0.06890, 0.17170, -0.01960 ), occ = 0.110, uiso = 0.261), Atom 'I'(coords = ( 0.07260, 0.11640, 0.06770 ), occ = 0.100, uiso = 0.251), Atom 'I'(coords = ( 0.03440, 0.47660, 0.53420 ), occ = 0.130, uiso = 0.321)) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK ============================== Test 59: tst_pak_toxd - python ============================== ============ Comparisons: ============ auto_pak_rnp_function: ---------------------- Result: SOLUTION_SCORES {*}: List( [ LLGScore(value = 0.00) ] ) == {#}: List( [ LLGScore(value = 0.00) ] ) EQUAL symmetry_information: --------------------- Result: UNIT_CELL {*}: List( [ CellAxis(value = 73.582), CellAxis(value = 38.733), CellAxis(value = 23.189), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) == {#}: List( [ CellAxis(value = 73.582), CellAxis(value = 38.733), CellAxis(value = 23.189), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) EQUAL solutions: ---------- Result: SOLUTION_ANNOTATIONS {*}: List( [ Text(value = RFZ=3.7 TFZ=8.1 PAK=0) ] ) == {#}: List( [ Text(value = RFZ=3.7 TFZ=8.1 PAK=0) ] ) EQUAL Result: SOLUTION_COUNT {*}: Integer(value = 1) == {#}: Integer(value = 1) EQUAL Result: BFACTOR {*}: List( [ List( [ Bfactor(value = 0.000) ] ) ] ) == {#}: List( [ List( [ Bfactor(value = 0.000) ] ) ] ) EQUAL Result: SOLUTIONS {*}: List( [ Solution(Molecule(space_group = 'P 21 21 21', ensemble = toxd, rotation = ( 326.42, 18.93, 201.21 ), translation = ( 0.62178, -0.17486, -0.50679 ))) ] ) == {#}: List( [ Solution(Molecule(space_group = 'P 21 21 21', ensemble = toxd, rotation = ( 326.42, 18.93, 201.21 ), translation = ( 0.62178, -0.17486, -0.50679 ))) ] ) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 6, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK ============================== Test 60: tst_pak_toxd - script ============================== ============ Comparisons: ============ auto_pak_rnp_function: ---------------------- Result: SOLUTION_SCORES {*}: List( [ LLGScore(value = 0.00) ] ) == {#}: List( [ LLGScore(value = 0.00) ] ) EQUAL symmetry_information: --------------------- Result: UNIT_CELL {*}: List( [ CellAxis(value = 73.582), CellAxis(value = 38.733), CellAxis(value = 23.189), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) == {#}: List( [ CellAxis(value = 73.580), CellAxis(value = 38.730), CellAxis(value = 23.190), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) EQUAL solutions: ---------- Result: SOLUTION_ANNOTATIONS {*}: List( [ Text(value = RFZ=3.7 TFZ=8.1 PAK=0) ] ) == {#}: List( [ Text(value = RFZ=3.7 TFZ=8.1 PAK=0) ] ) EQUAL Result: SOLUTION_COUNT {*}: Integer(value = 1) == {#}: Integer(value = 1) EQUAL Result: BFACTOR {*}: List( [ List( [ Bfactor(value = 0.000) ] ) ] ) == {#}: List( [ List( [ Bfactor(value = 0.000) ] ) ] ) EQUAL Result: SOLUTIONS {*}: List( [ Solution(Molecule(space_group = 'P 21 21 21', ensemble = toxd, rotation = ( 326.42, 18.93, 201.21 ), translation = ( 0.62178, -0.17486, -0.50679 ))) ] ) == {#}: List( [ Solution(Molecule(space_group = 'P 21 21 21', ensemble = toxd, rotation = ( 326.42, 18.93, 201.21 ), translation = ( 0.62178, -0.17486, -0.50679 ))) ] ) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 6, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK ================================ Test 61: tstb_ep_sav_cl - python ================================ ============ Comparisons: ============ sad_specific_statistics: ------------------------ Result: F_PRIME {*}: List( [ ScatteringFactor(value = 0.34), ScatteringFactor(value = 0.35) ] ) == {#}: List( [ ScatteringFactor(value = 0.34), ScatteringFactor(value = 0.35) ] ) EQUAL Result: F_ELEM {*}: List( [ Text(value = CA), Text(value = CL) ] ) == {#}: List( [ Text(value = CA), Text(value = CL) ] ) EQUAL Result: F_DOUBLEPRIME {*}: List( [ ScatteringFactor(value = 1.29), ScatteringFactor(value = 0.70) ] ) == {#}: List( [ ScatteringFactor(value = 1.29), ScatteringFactor(value = 0.70) ] ) EQUAL ep_dataset_statistics: ---------------------- Result: MILLER_SIZE {*}: Integer(value = 10052) == {#}: Integer(value = 10052) EQUAL ep_phasing_statistics: ---------------------- Result: LLG {*}: SAD_LLG(value = -917.1) == {#}: SAD_LLG(value = -917.1) EQUAL Result: ATOMS_COUNT {*}: Integer(value = 14) == {#}: Integer(value = 14) EQUAL Result: ATOMS {*}: AtomSet(Atom 'CA'(coords = ( 0.73955, 0.09388, 0.17220 ), occ = 1.107, uiso = 0.047), Atom 'CA'(coords = ( 0.35518, 0.14031, 0.67646 ), occ = 0.985, uiso = 0.062), Atom 'CA'(coords = ( 0.23980, 0.16242, 0.22280 ), occ = 0.530, uiso = 0.080), Atom 'CL'(coords = ( 0.18577, -0.00571, 0.55661 ), occ = 1.264, uiso = 0.131), Atom 'CL'(coords = ( 0.00658, 0.61616, 0.01782 ), occ = 0.868, uiso = 0.037), Atom 'CL'(coords = ( 0.08991, 0.37927, 0.46126 ), occ = 0.775, uiso = 0.023), Atom 'CL'(coords = ( 0.00436, 0.30814, 0.11503 ), occ = 0.636, uiso = 0.047), Atom 'CL'(coords = ( 0.24685, 0.11433, 0.49388 ), occ = 0.695, uiso = 0.027), Atom 'CL'(coords = ( 0.14146, 0.51617, 0.04933 ), occ = 0.421, uiso = 0.052), Atom 'CL'(coords = ( 0.09884, 0.24917, 0.75199 ), occ = 0.668, uiso = 0.050), Atom 'CL'(coords = ( 0.01975, 0.25232, 0.43926 ), occ = 0.500, uiso = 0.001), Atom 'CL'(coords = ( 0.21405, 0.20423, 0.10383 ), occ = 0.405, uiso = 0.017), Atom 'CL'(coords = ( 0.04078, 0.50385, 0.18385 ), occ = 0.411, uiso = 0.069), Atom 'CL'(coords = ( 0.18389, 0.59885, 0.52065 ), occ = 0.314, uiso = 0.008)) == {#}: AtomSet(Atom 'CA'(coords = ( 0.73955, 0.09388, 0.17220 ), occ = 1.107, uiso = 0.047), Atom 'CA'(coords = ( 0.35518, 0.14031, 0.67646 ), occ = 0.985, uiso = 0.062), Atom 'CA'(coords = ( 0.23980, 0.16242, 0.22280 ), occ = 0.530, uiso = 0.080), Atom 'CL'(coords = ( 0.18577, -0.00571, 0.55661 ), occ = 1.264, uiso = 0.131), Atom 'CL'(coords = ( 0.00658, 0.61616, 0.01782 ), occ = 0.868, uiso = 0.037), Atom 'CL'(coords = ( 0.08991, 0.37927, 0.46126 ), occ = 0.775, uiso = 0.023), Atom 'CL'(coords = ( 0.00436, 0.30814, 0.11503 ), occ = 0.636, uiso = 0.047), Atom 'CL'(coords = ( 0.24685, 0.11433, 0.49388 ), occ = 0.695, uiso = 0.027), Atom 'CL'(coords = ( 0.14146, 0.51617, 0.04933 ), occ = 0.421, uiso = 0.052), Atom 'CL'(coords = ( 0.09884, 0.24917, 0.75199 ), occ = 0.668, uiso = 0.050), Atom 'CL'(coords = ( 0.01975, 0.25232, 0.43926 ), occ = 0.500, uiso = 0.001), Atom 'CL'(coords = ( 0.21405, 0.20423, 0.10383 ), occ = 0.405, uiso = 0.017), Atom 'CL'(coords = ( 0.04078, 0.50385, 0.18385 ), occ = 0.411, uiso = 0.069), Atom 'CL'(coords = ( 0.18389, 0.59885, 0.52065 ), occ = 0.314, uiso = 0.008)) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK ================================ Test 62: tstb_ep_sav_cl - script ================================ ============ Comparisons: ============ sad_specific_statistics: ------------------------ Result: F_PRIME {*}: List( [ ScatteringFactor(value = 0.34), ScatteringFactor(value = 0.35) ] ) == {#}: List( [ ScatteringFactor(value = 0.34), ScatteringFactor(value = 0.35) ] ) EQUAL Result: F_ELEM {*}: List( [ Text(value = CA), Text(value = CL) ] ) == {#}: List( [ Text(value = CA), Text(value = CL) ] ) EQUAL Result: F_DOUBLEPRIME {*}: List( [ ScatteringFactor(value = 1.29), ScatteringFactor(value = 0.70) ] ) == {#}: List( [ ScatteringFactor(value = 1.29), ScatteringFactor(value = 0.70) ] ) EQUAL ep_dataset_statistics: ---------------------- Result: MILLER_SIZE {*}: Integer(value = 10052) == {#}: Integer(value = 10052) EQUAL ep_phasing_statistics: ---------------------- Result: LLG {*}: SAD_LLG(value = -917.1) == {#}: SAD_LLG(value = -917.1) EQUAL Result: ATOMS_COUNT {*}: Integer(value = 14) == {#}: Integer(value = 14) EQUAL Result: ATOMS {*}: AtomSet(Atom 'CA'(coords = ( 0.73955, 0.09388, 0.17220 ), occ = 1.107, uiso = 0.047), Atom 'CA'(coords = ( 0.35518, 0.14031, 0.67646 ), occ = 0.985, uiso = 0.062), Atom 'CA'(coords = ( 0.23980, 0.16242, 0.22280 ), occ = 0.530, uiso = 0.080), Atom 'CL'(coords = ( 0.18577, -0.00571, 0.55661 ), occ = 1.264, uiso = 0.131), Atom 'CL'(coords = ( 0.00658, 0.61616, 0.01782 ), occ = 0.868, uiso = 0.037), Atom 'CL'(coords = ( 0.08991, 0.37927, 0.46126 ), occ = 0.775, uiso = 0.023), Atom 'CL'(coords = ( 0.00436, 0.30814, 0.11503 ), occ = 0.636, uiso = 0.047), Atom 'CL'(coords = ( 0.24685, 0.11433, 0.49388 ), occ = 0.695, uiso = 0.027), Atom 'CL'(coords = ( 0.14146, 0.51617, 0.04933 ), occ = 0.421, uiso = 0.052), Atom 'CL'(coords = ( 0.09884, 0.24917, 0.75199 ), occ = 0.668, uiso = 0.050), Atom 'CL'(coords = ( 0.01975, 0.25232, 0.43926 ), occ = 0.500, uiso = 0.001), Atom 'CL'(coords = ( 0.21405, 0.20423, 0.10383 ), occ = 0.405, uiso = 0.017), Atom 'CL'(coords = ( 0.04078, 0.50385, 0.18385 ), occ = 0.411, uiso = 0.069), Atom 'CL'(coords = ( 0.18389, 0.59885, 0.52065 ), occ = 0.314, uiso = 0.008)) == {#}: AtomSet(Atom 'CA'(coords = ( 0.73950, 0.09390, 0.17220 ), occ = 1.110, uiso = 0.047), Atom 'CA'(coords = ( 0.35520, 0.14030, 0.67650 ), occ = 0.980, uiso = 0.062), Atom 'CA'(coords = ( 0.23980, 0.16240, 0.22280 ), occ = 0.530, uiso = 0.080), Atom 'CL'(coords = ( 0.18580, -0.00570, 0.55660 ), occ = 1.260, uiso = 0.131), Atom 'CL'(coords = ( 0.00660, 0.61620, 0.01780 ), occ = 0.870, uiso = 0.037), Atom 'CL'(coords = ( 0.08990, 0.37930, 0.46130 ), occ = 0.780, uiso = 0.023), Atom 'CL'(coords = ( 0.00440, 0.30810, 0.11500 ), occ = 0.640, uiso = 0.047), Atom 'CL'(coords = ( 0.24690, 0.11430, 0.49390 ), occ = 0.690, uiso = 0.027), Atom 'CL'(coords = ( 0.14150, 0.51620, 0.04930 ), occ = 0.420, uiso = 0.052), Atom 'CL'(coords = ( 0.09880, 0.24920, 0.75200 ), occ = 0.670, uiso = 0.051), Atom 'CL'(coords = ( 0.01970, 0.25230, 0.43930 ), occ = 0.500, uiso = 0.001), Atom 'CL'(coords = ( 0.21410, 0.20420, 0.10380 ), occ = 0.400, uiso = 0.017), Atom 'CL'(coords = ( 0.04080, 0.50390, 0.18380 ), occ = 0.410, uiso = 0.069), Atom 'CL'(coords = ( 0.18390, 0.59890, 0.52070 ), occ = 0.310, uiso = 0.008)) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK ==================================== Test 63: tst_gyre_beta_blip - python ==================================== ============ Comparisons: ============ gyre_rottra: ------------ Result: GYRATION_4 {*}: List( [ GyreAngle(value = -4.40), GyreAngle(value = 1.90), GyreAngle(value = 4.79), GyreTrans(value = 0.000), GyreTrans(value = 0.000), GyreTrans(value = 0.000) ] ) == {#}: List( [ GyreAngle(value = -4.40), GyreAngle(value = 1.90), GyreAngle(value = 4.79), GyreTrans(value = 0.000), GyreTrans(value = 0.000), GyreTrans(value = 0.000) ] ) EQUAL Result: GYRATION_5 {*}: List( [ GyreAngle(value = -0.02), GyreAngle(value = 0.07), GyreAngle(value = 1.67), GyreTrans(value = 0.127), GyreTrans(value = 0.274), GyreTrans(value = 0.394) ] ) == {#}: List( [ GyreAngle(value = -0.02), GyreAngle(value = 0.07), GyreAngle(value = 1.67), GyreTrans(value = 0.127), GyreTrans(value = 0.274), GyreTrans(value = 0.394) ] ) EQUAL Result: GYRATION_2 {*}: List( [ GyreAngle(value = 1.39), GyreAngle(value = 1.22), GyreAngle(value = 1.86), GyreTrans(value = 0.000), GyreTrans(value = 0.000), GyreTrans(value = 0.000) ] ) == {#}: List( [ GyreAngle(value = 1.39), GyreAngle(value = 1.22), GyreAngle(value = 1.86), GyreTrans(value = 0.000), GyreTrans(value = 0.000), GyreTrans(value = 0.000) ] ) EQUAL Result: GYRATION_3 {*}: List( [ GyreAngle(value = -2.54), GyreAngle(value = 0.70), GyreAngle(value = 2.75), GyreTrans(value = -0.183), GyreTrans(value = 0.892), GyreTrans(value = 1.407) ] ) == {#}: List( [ GyreAngle(value = -2.54), GyreAngle(value = 0.70), GyreAngle(value = 2.75), GyreTrans(value = -0.183), GyreTrans(value = 0.892), GyreTrans(value = 1.407) ] ) EQUAL Result: GYRATION_0 {*}: List( [ GyreAngle(value = 3.55), GyreAngle(value = 0.63), GyreAngle(value = 3.72), GyreTrans(value = 0.000), GyreTrans(value = 0.000), GyreTrans(value = 0.000) ] ) == {#}: List( [ GyreAngle(value = 3.55), GyreAngle(value = 0.63), GyreAngle(value = 3.72), GyreTrans(value = 0.000), GyreTrans(value = 0.000), GyreTrans(value = 0.000) ] ) EQUAL Result: GYRATION_1 {*}: List( [ GyreAngle(value = 2.13), GyreAngle(value = 2.02), GyreAngle(value = 3.11), GyreTrans(value = 0.024), GyreTrans(value = 0.490), GyreTrans(value = 0.528) ] ) == {#}: List( [ GyreAngle(value = 2.13), GyreAngle(value = 2.02), GyreAngle(value = 3.11), GyreTrans(value = 0.024), GyreTrans(value = 0.490), GyreTrans(value = 0.528) ] ) EQUAL gyre_scores: ------------ Result: GYRE_LLG_SCORES {*}: List( [ LLGScore(value = 33.29), LLGScore(value = 18.71), LLGScore(value = 12.03) ] ) == {#}: List( [ LLGScore(value = 33.29), LLGScore(value = 18.71), LLGScore(value = 12.03) ] ) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK ==================================== Test 64: tst_gyre_beta_blip - script ==================================== Full traceback: Traceback (most recent call last): File "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/test_runner.py", line 1048, in run_multiple_tests resfilesuffix = params.suffix File "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/test_runner.py", line 181, in run_test_and_compare resfilesuffix = resfilesuffix, File "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/test_runner.py", line 116, in execute_test resfilesuffix = resfilesuffix, File "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/test_run_engine.py", line 188, in script report = input.evaluate( input = input, result = result, prefix = prefix ) File "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/test_phaser_keyword.py", line 1459, in evaluate disable_tests_in = self.disable_tests_in, File "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/test_reporter.py", line 13, in create section = r( input = input, result = result, prefix = prefix ) File "/home/phaserbuilder/PhaserNightlyBuild/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' ERROR: 'ResultGYRE' object has no attribute 'getDotRlist' ========================================== Test 65: tst_anisotropy_beta_blip - python ========================================== ============ Comparisons: ============ mr_dataset_statistics: ---------------------- Result: SIGF_SIZE {*}: Integer(value = 8830) == {#}: Integer(value = 8830) EQUAL Result: F_SIZE {*}: Integer(value = 8830) == {#}: Integer(value = 8830) EQUAL Result: MILLER_SIZE {*}: Integer(value = 8830) == {#}: Integer(value = 8830) EQUAL symmetry_information: --------------------- Result: UNIT_CELL {*}: List( [ CellAxis(value = 75.110), CellAxis(value = 75.110), CellAxis(value = 133.310), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 120.00) ] ) == {#}: List( [ CellAxis(value = 75.110), CellAxis(value = 75.110), CellAxis(value = 133.310), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 120.00) ] ) EQUAL anisotropy_correction: ---------------------- Result: WILSON_K {*}: WilsonK(value = 20.97425) == {#}: WilsonK(value = 20.97425) EQUAL Result: WILSON_B {*}: WilsonB(value = 57.301885) == {#}: WilsonB(value = 57.301885) EQUAL Result: PRINCIPAL_COMPONENTS {*}: List( [ AnisotropyPrincipalComponent(value = 10.73040), AnisotropyPrincipalComponent(value = 10.73040), AnisotropyPrincipalComponent(value = -21.46080) ] ) == {#}: List( [ AnisotropyPrincipalComponent(value = 10.73040), AnisotropyPrincipalComponent(value = 10.73040), AnisotropyPrincipalComponent(value = -21.46080) ] ) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK ========================================== Test 66: tst_anisotropy_beta_blip - script ========================================== ============ Comparisons: ============ mr_dataset_statistics: ---------------------- Result: SIGF_SIZE {*}: Integer(value = 8830) == {#}: Integer(value = 8830) EQUAL Result: F_SIZE {*}: Integer(value = 8830) == {#}: Integer(value = 8830) EQUAL Result: MILLER_SIZE {*}: Integer(value = 8830) == {#}: Integer(value = 8830) EQUAL symmetry_information: --------------------- Result: UNIT_CELL {*}: List( [ CellAxis(value = 75.110), CellAxis(value = 75.110), CellAxis(value = 133.310), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 120.00) ] ) == {#}: List( [ CellAxis(value = 75.110), CellAxis(value = 75.110), CellAxis(value = 133.310), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 120.00) ] ) EQUAL anisotropy_correction: ---------------------- Result: WILSON_K {*}: WilsonK(value = 20.97425) == {#}: WilsonK(value = 20.97420) EQUAL Result: WILSON_B {*}: WilsonB(value = 57.301885) == {#}: WilsonB(value = 57.301900) EQUAL Result: PRINCIPAL_COMPONENTS {*}: List( [ AnisotropyPrincipalComponent(value = 10.73040), AnisotropyPrincipalComponent(value = 10.73040), AnisotropyPrincipalComponent(value = -21.46080) ] ) == {#}: List( [ AnisotropyPrincipalComponent(value = 10.73000), AnisotropyPrincipalComponent(value = 10.73000), AnisotropyPrincipalComponent(value = -21.46100) ] ) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK ============================== Test 67: tstl_frf_iod - python ============================== ============ Comparisons: ============ rotation_function: ------------------ Result: SOLUTION_COUNT {*}: Integer(value = 9) == {#}: Integer(value = 9) EQUAL Result: SOLUTION_ANNOTATION {*}: Text(value = ) == {#}: Text(value = ) EQUAL Result: SOLUTIONS {*}: List( [ RotationPeak(ensemble = lactalbumin,rotation = ( 48.97, 64.98, 317.98 )), RotationPeak(ensemble = lactalbumin,rotation = ( 55.08, 73.60, 154.18 )), RotationPeak(ensemble = lactalbumin,rotation = ( 75.89, 82.25, 312.90 )), RotationPeak(ensemble = lactalbumin,rotation = ( 14.45, 74.54, 143.18 )), RotationPeak(ensemble = lactalbumin,rotation = ( 65.23, 42.04, 155.12 )), RotationPeak(ensemble = lactalbumin,rotation = ( 43.44, 75.61, 321.53 )), RotationPeak(ensemble = lactalbumin,rotation = ( 22.43, 45.96, 151.29 )), RotationPeak(ensemble = lactalbumin,rotation = ( 82.04, 33.98, 121.46 )), RotationPeak(ensemble = lactalbumin,rotation = ( 81.64, 46.51, 197.67 )) ] ) == {#}: List( [ RotationPeak(ensemble = lactalbumin,rotation = ( 48.97, 64.98, 317.98 )), RotationPeak(ensemble = lactalbumin,rotation = ( 55.08, 73.60, 154.18 )), RotationPeak(ensemble = lactalbumin,rotation = ( 75.89, 82.25, 312.90 )), RotationPeak(ensemble = lactalbumin,rotation = ( 14.45, 74.54, 143.18 )), RotationPeak(ensemble = lactalbumin,rotation = ( 65.23, 42.04, 155.12 )), RotationPeak(ensemble = lactalbumin,rotation = ( 43.44, 75.61, 321.53 )), RotationPeak(ensemble = lactalbumin,rotation = ( 22.43, 45.96, 151.29 )), RotationPeak(ensemble = lactalbumin,rotation = ( 82.04, 33.98, 121.46 )), RotationPeak(ensemble = lactalbumin,rotation = ( 81.64, 46.51, 197.67 )) ] ) EQUAL Result: SOLUTION_SCORES {*}: List( [ RFScore(value = -2.985), RFScore(value = -9.811), RFScore(value = -10.588), RFScore(value = -11.556), RFScore(value = -13.272), RFScore(value = -13.417), RFScore(value = -15.142), RFScore(value = -15.173), RFScore(value = -15.354) ] ) == {#}: List( [ RFScore(value = -2.985), RFScore(value = -9.811), RFScore(value = -10.588), RFScore(value = -11.556), RFScore(value = -13.272), RFScore(value = -13.417), RFScore(value = -15.142), RFScore(value = -15.173), RFScore(value = -15.354) ] ) EQUAL Result: SOLUTION_Z_SCORES {*}: List( [ ZScore(value = 4.7022), ZScore(value = 4.0562), ZScore(value = 3.9826), ZScore(value = 3.8910), ZScore(value = 3.7286), ZScore(value = 3.7148), ZScore(value = 3.5517), ZScore(value = 3.5487), ZScore(value = 3.5316) ] ) == {#}: List( [ ZScore(value = 4.7022), ZScore(value = 4.0562), ZScore(value = 3.9826), ZScore(value = 3.8910), ZScore(value = 3.7286), ZScore(value = 3.7148), ZScore(value = 3.5517), ZScore(value = 3.5487), ZScore(value = 3.5316) ] ) EQUAL symmetry_information: --------------------- Result: UNIT_CELL {*}: List( [ CellAxis(value = 78.110), CellAxis(value = 78.110), CellAxis(value = 37.010), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) == {#}: List( [ CellAxis(value = 78.110), CellAxis(value = 78.110), CellAxis(value = 37.010), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 6, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK ============================== Test 68: tstl_frf_iod - script ============================== ============ Comparisons: ============ rotation_function: ------------------ Result: SOLUTION_COUNT {*}: Integer(value = 9) == {#}: Integer(value = 9) EQUAL Result: SOLUTION_ANNOTATION {*}: Text(value = ) == {#}: Text(value = ) EQUAL Result: SOLUTIONS {*}: List( [ RotationPeak(ensemble = lactalbumin,rotation = ( 48.97, 64.98, 317.98 )), RotationPeak(ensemble = lactalbumin,rotation = ( 55.08, 73.60, 154.18 )), RotationPeak(ensemble = lactalbumin,rotation = ( 75.89, 82.25, 312.90 )), RotationPeak(ensemble = lactalbumin,rotation = ( 14.45, 74.54, 143.18 )), RotationPeak(ensemble = lactalbumin,rotation = ( 65.23, 42.04, 155.12 )), RotationPeak(ensemble = lactalbumin,rotation = ( 43.44, 75.61, 321.53 )), RotationPeak(ensemble = lactalbumin,rotation = ( 22.43, 45.96, 151.29 )), RotationPeak(ensemble = lactalbumin,rotation = ( 82.04, 33.98, 121.46 )), RotationPeak(ensemble = lactalbumin,rotation = ( 81.64, 46.51, 197.67 )) ] ) == {#}: List( [ RotationPeak(ensemble = lactalbumin,rotation = ( 48.97, 64.98, 317.98 )), RotationPeak(ensemble = lactalbumin,rotation = ( 55.08, 73.60, 154.18 )), RotationPeak(ensemble = lactalbumin,rotation = ( 75.89, 82.25, 312.90 )), RotationPeak(ensemble = lactalbumin,rotation = ( 14.45, 74.54, 143.18 )), RotationPeak(ensemble = lactalbumin,rotation = ( 65.23, 42.04, 155.12 )), RotationPeak(ensemble = lactalbumin,rotation = ( 43.44, 75.61, 321.52 )), RotationPeak(ensemble = lactalbumin,rotation = ( 22.43, 45.96, 151.29 )), RotationPeak(ensemble = lactalbumin,rotation = ( 82.05, 33.98, 121.46 )), RotationPeak(ensemble = lactalbumin,rotation = ( 81.64, 46.51, 197.67 )) ] ) EQUAL Result: SOLUTION_SCORES {*}: List( [ RFScore(value = -2.985), RFScore(value = -9.811), RFScore(value = -10.588), RFScore(value = -11.556), RFScore(value = -13.272), RFScore(value = -13.417), RFScore(value = -15.142), RFScore(value = -15.173), RFScore(value = -15.354) ] ) == {#}: List( [ RFScore(value = -2.980), RFScore(value = -9.810), RFScore(value = -10.590), RFScore(value = -11.560), RFScore(value = -13.270), RFScore(value = -13.420), RFScore(value = -15.140), RFScore(value = -15.170), RFScore(value = -15.350) ] ) EQUAL Result: SOLUTION_Z_SCORES {*}: List( [ ZScore(value = 4.7022), ZScore(value = 4.0562), ZScore(value = 3.9826), ZScore(value = 3.8910), ZScore(value = 3.7286), ZScore(value = 3.7148), ZScore(value = 3.5517), ZScore(value = 3.5487), ZScore(value = 3.5316) ] ) == {#}: List( [ ZScore(value = 4.7000), ZScore(value = 4.0600), ZScore(value = 3.9800), ZScore(value = 3.8900), ZScore(value = 3.7300), ZScore(value = 3.7100), ZScore(value = 3.5500), ZScore(value = 3.5500), ZScore(value = 3.5300) ] ) EQUAL symmetry_information: --------------------- Result: UNIT_CELL {*}: List( [ CellAxis(value = 78.110), CellAxis(value = 78.110), CellAxis(value = 37.010), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) == {#}: List( [ CellAxis(value = 78.110), CellAxis(value = 78.110), CellAxis(value = 37.010), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 6, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK ===================================== Test 69: tstb_ep_sav_ca_s_cl - python ===================================== Full traceback: Traceback (most recent call last): File "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/test_runner.py", line 1048, in run_multiple_tests resfilesuffix = params.suffix File "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/test_runner.py", line 181, in run_test_and_compare resfilesuffix = resfilesuffix, File "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/test_runner.py", line 116, in execute_test resfilesuffix = resfilesuffix, File "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/test_run_engine.py", line 68, in python_safe raise RuntimeError( "Error exit from process") RuntimeError: Error exit from process ERROR: Error exit from process ===================================== Test 70: tstb_ep_sav_ca_s_cl - script ===================================== ============ Comparisons: ============ sad_specific_statistics: ------------------------ Result: F_PRIME {*}: List( [ ScatteringFactor(value = 0.34), ScatteringFactor(value = 0.32), ScatteringFactor(value = 0.35) ] ) == {#}: List( [ ScatteringFactor(value = 0.34), ScatteringFactor(value = 0.32), ScatteringFactor(value = 0.35) ] ) EQUAL Result: F_ELEM {*}: List( [ Text(value = CA), Text(value = S), Text(value = CL) ] ) == {#}: List( [ Text(value = CA), Text(value = S), Text(value = CL) ] ) EQUAL Result: F_DOUBLEPRIME {*}: List( [ ScatteringFactor(value = 1.29), ScatteringFactor(value = 0.56), ScatteringFactor(value = 0.70) ] ) == {#}: List( [ ScatteringFactor(value = 1.29), ScatteringFactor(value = 0.56), ScatteringFactor(value = 0.70) ] ) EQUAL ep_dataset_statistics: ---------------------- Result: MILLER_SIZE {*}: Integer(value = 10052) == {#}: Integer(value = 10052) EQUAL ep_phasing_statistics: ---------------------- Result: LLG {*}: SAD_LLG(value = -943.0) == {#}: SAD_LLG(value = -943.0) EQUAL Result: ATOMS_COUNT {*}: Integer(value = 15) == {#}: Integer(value = 15) EQUAL Result: ATOMS {*}: AtomSet(Atom 'CA'(coords = ( 0.73956, 0.09380, 0.17228 ), occ = 1.117, uiso = 0.050), Atom 'CA'(coords = ( 0.35517, 0.14018, 0.67648 ), occ = 0.988, uiso = 0.062), Atom 'CA'(coords = ( 0.23964, 0.16242, 0.22258 ), occ = 0.530, uiso = 0.077), Atom 'CA'(coords = ( 0.18595, -0.00580, 0.55640 ), occ = 0.706, uiso = 0.134), Atom 'S'(coords = ( 0.09864, 0.24933, 0.75192 ), occ = 0.818, uiso = 0.047), Atom 'S'(coords = ( 0.08983, 0.37904, 0.46094 ), occ = 0.971, uiso = 0.024), Atom 'CL'(coords = ( 0.00647, 0.61603, 0.01791 ), occ = 0.871, uiso = 0.034), Atom 'S'(coords = ( 0.00399, 0.30810, 0.11535 ), occ = 0.804, uiso = 0.040), Atom 'S'(coords = ( 0.14118, 0.51500, 0.04946 ), occ = 0.540, uiso = 0.053), Atom 'S'(coords = ( 0.24696, 0.11431, 0.49387 ), occ = 0.865, uiso = 0.025), Atom 'S'(coords = ( 0.01992, 0.25277, 0.43924 ), occ = 0.624, uiso = 0.003), Atom 'S'(coords = ( 0.04072, 0.50399, 0.18336 ), occ = 0.506, uiso = 0.064), Atom 'S'(coords = ( 0.18350, 0.59883, 0.52057 ), occ = 0.405, uiso = 0.017), Atom 'S'(coords = ( 0.21418, 0.20427, 0.10407 ), occ = 0.520, uiso = 0.019), Atom 'S'(coords = ( 0.07284, 0.49458, 0.03524 ), occ = 0.393, uiso = 0.026)) == {#}: AtomSet(Atom 'CA'(coords = ( 0.73960, 0.09380, 0.17230 ), occ = 1.120, uiso = 0.050), Atom 'CA'(coords = ( 0.35520, 0.14020, 0.67650 ), occ = 0.990, uiso = 0.062), Atom 'CA'(coords = ( 0.23960, 0.16240, 0.22260 ), occ = 0.530, uiso = 0.077), Atom 'CA'(coords = ( 0.18590, -0.00580, 0.55640 ), occ = 0.710, uiso = 0.134), Atom 'S'(coords = ( 0.09860, 0.24930, 0.75190 ), occ = 0.820, uiso = 0.047), Atom 'S'(coords = ( 0.08980, 0.37900, 0.46090 ), occ = 0.970, uiso = 0.024), Atom 'CL'(coords = ( 0.00650, 0.61600, 0.01790 ), occ = 0.870, uiso = 0.034), Atom 'S'(coords = ( 0.00400, 0.30810, 0.11540 ), occ = 0.800, uiso = 0.040), Atom 'S'(coords = ( 0.14120, 0.51500, 0.04950 ), occ = 0.540, uiso = 0.053), Atom 'S'(coords = ( 0.24700, 0.11430, 0.49390 ), occ = 0.860, uiso = 0.025), Atom 'S'(coords = ( 0.01990, 0.25280, 0.43920 ), occ = 0.620, uiso = 0.003), Atom 'S'(coords = ( 0.04070, 0.50400, 0.18340 ), occ = 0.510, uiso = 0.064), Atom 'S'(coords = ( 0.18350, 0.59880, 0.52060 ), occ = 0.410, uiso = 0.017), Atom 'S'(coords = ( 0.21420, 0.20430, 0.10410 ), occ = 0.520, uiso = 0.019), Atom 'S'(coords = ( 0.07280, 0.49460, 0.03520 ), occ = 0.390, uiso = 0.026)) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK ============================== Test 71: tst_ftf_toxd - python ============================== ============ Comparisons: ============ translation_function: --------------------- Result: SOLUTION_Z_SCORES {*}: List( [ ZScore(value = 6.7217) ] ) == {#}: List( [ ZScore(value = 6.7217) ] ) EQUAL Result: SOLUTION_SCORES {*}: List( [ TFScore(value = 27.753) ] ) == {#}: List( [ TFScore(value = 27.753) ] ) EQUAL symmetry_information: --------------------- Result: UNIT_CELL {*}: List( [ CellAxis(value = 73.582), CellAxis(value = 38.733), CellAxis(value = 23.189), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) == {#}: List( [ CellAxis(value = 73.582), CellAxis(value = 38.733), CellAxis(value = 23.189), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) EQUAL solutions: ---------- Result: SOLUTION_ANNOTATIONS {*}: List( [ Text(value = RFZ=3.7 TFZ=6.7) ] ) == {#}: List( [ Text(value = RFZ=3.7 TFZ=6.7) ] ) EQUAL Result: SOLUTION_COUNT {*}: Integer(value = 1) == {#}: Integer(value = 1) EQUAL Result: BFACTOR {*}: List( [ List( [ Bfactor(value = 0.000) ] ) ] ) == {#}: List( [ List( [ Bfactor(value = 0.000) ] ) ] ) EQUAL Result: SOLUTIONS {*}: List( [ Solution(Molecule(space_group = 'P 21 21 21', ensemble = toxd, rotation = ( 146.42, 18.93, 201.21 ), translation = ( 0.87826, 0.17452, 0.99506 ))) ] ) == {#}: List( [ Solution(Molecule(space_group = 'P 21 21 21', ensemble = toxd, rotation = ( 146.42, 18.93, 201.21 ), translation = ( 0.87826, 0.17452, 0.99506 ))) ] ) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK ============================== Test 72: tst_ftf_toxd - script ============================== ============ Comparisons: ============ translation_function: --------------------- Result: SOLUTION_Z_SCORES {*}: List( [ ZScore(value = 6.7217) ] ) == {#}: List( [ ZScore(value = 6.7200) ] ) EQUAL Result: SOLUTION_SCORES {*}: List( [ TFScore(value = 27.753) ] ) == {#}: List( [ TFScore(value = 27.750) ] ) EQUAL symmetry_information: --------------------- Result: UNIT_CELL {*}: List( [ CellAxis(value = 73.582), CellAxis(value = 38.733), CellAxis(value = 23.189), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) == {#}: List( [ CellAxis(value = 73.580), CellAxis(value = 38.730), CellAxis(value = 23.190), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) EQUAL solutions: ---------- Result: SOLUTION_ANNOTATIONS {*}: List( [ Text(value = RFZ=3.7 TFZ=6.7) ] ) == {#}: List( [ Text(value = RFZ=3.7 TFZ=6.7) ] ) EQUAL Result: SOLUTION_COUNT {*}: Integer(value = 1) == {#}: Integer(value = 1) EQUAL Result: BFACTOR {*}: List( [ List( [ Bfactor(value = 0.000) ] ) ] ) == {#}: List( [ List( [ Bfactor(value = 0.000) ] ) ] ) EQUAL Result: SOLUTIONS {*}: List( [ Solution(Molecule(space_group = 'P 21 21 21', ensemble = toxd, rotation = ( 146.42, 18.93, 201.21 ), translation = ( 0.87826, 0.17452, 0.99506 ))) ] ) == {#}: List( [ Solution(Molecule(space_group = 'P 21 21 21', ensemble = toxd, rotation = ( 146.42, 18.93, 201.21 ), translation = ( 0.87826, 0.17452, 0.99506 ))) ] ) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK =============================== Test 73: tst_auto_toxd - python =============================== ============ Comparisons: ============ auto_pak_rnp_function: ---------------------- Result: SOLUTION_SCORES {*}: List( [ LLGScore(value = 173.89) ] ) == {#}: List( [ LLGScore(value = 173.89) ] ) EQUAL vrms_refinement: ---------------- Result: VRMS_ENSEMBLE {*}: List( [ List( [ Text(value = toxd) ] ) ] ) == {#}: List( [ List( [ Text(value = toxd) ] ) ] ) EQUAL Result: VRMS_RMS {*}: List( [ List( [ List( [ VRMS(value = 0.922), VRMS(value = 0.901) ] ) ] ) ] ) == {#}: List( [ List( [ List( [ VRMS(value = 0.922), VRMS(value = 0.901) ] ) ] ) ] ) EQUAL symmetry_information: --------------------- Result: UNIT_CELL {*}: List( [ CellAxis(value = 73.582), CellAxis(value = 38.733), CellAxis(value = 23.189), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) == {#}: List( [ CellAxis(value = 73.582), CellAxis(value = 38.733), CellAxis(value = 23.189), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) EQUAL solutions: ---------- Result: SOLUTION_COUNT {*}: Integer(value = 1) == {#}: Integer(value = 1) EQUAL Result: BFACTOR {*}: List( [ List( [ Bfactor(value = -0.458) ] ) ] ) == {#}: List( [ List( [ Bfactor(value = -0.458) ] ) ] ) EQUAL Result: SOLUTIONS {*}: List( [ Solution(Molecule(space_group = 'P 21 21 21', ensemble = toxd, rotation = ( 323.31, 21.75, 202.41 ), translation = ( 0.61954, -0.19757, -0.55484 ))) ] ) == {#}: List( [ Solution(Molecule(space_group = 'P 21 21 21', ensemble = toxd, rotation = ( 323.31, 21.75, 202.41 ), translation = ( 0.61954, -0.19757, -0.55484 ))) ] ) EQUAL Disabled: SOLUTION_ANNOTATIONS == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 1 tests OK =============================== Test 74: tst_auto_toxd - script =============================== ============ Comparisons: ============ auto_pak_rnp_function: ---------------------- Result: SOLUTION_SCORES {*}: List( [ LLGScore(value = 173.89) ] ) == {#}: List( [ LLGScore(value = 173.90) ] ) EQUAL symmetry_information: --------------------- Result: UNIT_CELL {*}: List( [ CellAxis(value = 73.582), CellAxis(value = 38.733), CellAxis(value = 23.189), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) == {#}: List( [ CellAxis(value = 73.580), CellAxis(value = 38.730), CellAxis(value = 23.190), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) EQUAL solutions: ---------- Result: SOLUTION_COUNT {*}: Integer(value = 1) == {#}: Integer(value = 1) EQUAL Result: BFACTOR {*}: List( [ List( [ Bfactor(value = -0.458) ] ) ] ) == {#}: List( [ List( [ Bfactor(value = -0.458) ] ) ] ) EQUAL Result: SOLUTIONS {*}: List( [ Solution(Molecule(space_group = 'P 21 21 21', ensemble = toxd, rotation = ( 323.31, 21.75, 202.41 ), translation = ( 0.61954, -0.19757, -0.55484 ))) ] ) == {#}: List( [ Solution(Molecule(space_group = 'P 21 21 21', ensemble = toxd, rotation = ( 323.31, 21.75, 202.41 ), translation = ( 0.61954, -0.19757, -0.55484 ))) ] ) EQUAL Disabled: SOLUTION_ANNOTATIONS vrms_refinement: ---------------- Result: VRMS_RMS {*}: List( [ List( [ List( [ VRMS(value = 0.922), VRMS(value = 0.901) ] ) ] ) ] ) == {#}: List( [ List( [ List( [ VRMS(value = 0.916), VRMS(value = 0.906) ] ) ] ) ] ) EQUAL Result: VRMS_ENSEMBLE {*}: List( [ List( [ Text(value = toxd) ] ) ] ) == {#}: List( [ List( [ Text(value = toxd) ] ) ] ) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 1 tests OK ============================== Test 75: tst_ptf_toxd - python ============================== ============ Comparisons: ============ auto_pak_rnp_function: ---------------------- Result: SOLUTION_SCORES {*}: List( [ LLGScore(value = 68.42) ] ) == {#}: List( [ LLGScore(value = 68.43) ] ) EQUAL vrms_refinement: ---------------- Result: VRMS_ENSEMBLE {*}: List( [ List( [ Text(value = enstoxd_ed) ] ) ] ) == {#}: List( [ List( [ Text(value = enstoxd_ed) ] ) ] ) EQUAL Result: VRMS_RMS {*}: List( [ List( [ List( [ VRMS(value = 0.795) ] ) ] ) ] ) == {#}: List( [ List( [ List( [ VRMS(value = 0.795) ] ) ] ) ] ) EQUAL symmetry_information: --------------------- Result: UNIT_CELL {*}: List( [ CellAxis(value = 73.582), CellAxis(value = 38.733), CellAxis(value = 23.189), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) == {#}: List( [ CellAxis(value = 73.582), CellAxis(value = 38.733), CellAxis(value = 23.189), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) EQUAL solutions: ---------- Result: SOLUTION_ANNOTATIONS {*}: List( [ Text(value = RFZ=5.3 TFZ=9.1 PAK=0 LLG=66 LLG=68 PAK=0 LLG=68) ] ) == {#}: List( [ Text(value = RFZ=5.3 TFZ=9.1 PAK=0 LLG=66 LLG=68 PAK=0 LLG=68) ] ) EQUAL Result: SOLUTION_COUNT {*}: Integer(value = 1) == {#}: Integer(value = 1) EQUAL Result: BFACTOR {*}: List( [ List( [ Bfactor(value = 0.160) ] ) ] ) == {#}: List( [ List( [ Bfactor(value = 0.161) ] ) ] ) EQUAL Result: SOLUTIONS {*}: List( [ Solution(Molecule(space_group = 'P 21 21 21', ensemble = enstoxd_ed, rotation = ( 22.74, 0.98, 336.71 ), translation = ( -0.00275, -0.00272, 0.01345 ))) ] ) == {#}: List( [ Solution(Molecule(space_group = 'P 21 21 21', ensemble = enstoxd_ed, rotation = ( 22.81, 0.98, 336.65 ), translation = ( -0.00275, -0.00274, 0.01345 ))) ] ) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK ============================== Test 76: tst_ptf_toxd - script ============================== ============ Comparisons: ============ auto_pak_rnp_function: ---------------------- Result: SOLUTION_SCORES {*}: List( [ LLGScore(value = 68.42) ] ) == {#}: List( [ LLGScore(value = 68.40) ] ) EQUAL symmetry_information: --------------------- Result: UNIT_CELL {*}: List( [ CellAxis(value = 73.582), CellAxis(value = 38.733), CellAxis(value = 23.189), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) == {#}: List( [ CellAxis(value = 73.580), CellAxis(value = 38.730), CellAxis(value = 23.190), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) EQUAL solutions: ---------- Result: SOLUTION_ANNOTATIONS {*}: List( [ Text(value = RFZ=5.3 TFZ=9.1 PAK=0 LLG=66 LLG=68 PAK=0 LLG=68) ] ) == {#}: List( [ Text(value = RFZ=5.3 TFZ=9.1 PAK=0 LLG=66 LLG=68 PAK=0 LLG=68) ] ) EQUAL Result: SOLUTION_COUNT {*}: Integer(value = 1) == {#}: Integer(value = 1) EQUAL Result: BFACTOR {*}: List( [ List( [ Bfactor(value = 0.160) ] ) ] ) == {#}: List( [ List( [ Bfactor(value = 0.161) ] ) ] ) EQUAL Result: SOLUTIONS {*}: List( [ Solution(Molecule(space_group = 'P 21 21 21', ensemble = enstoxd_ed, rotation = ( 22.74, 0.98, 336.71 ), translation = ( -0.00275, -0.00272, 0.01345 ))) ] ) == {#}: List( [ Solution(Molecule(space_group = 'P 21 21 21', ensemble = enstoxd_ed, rotation = ( 22.81, 0.98, 336.65 ), translation = ( -0.00275, -0.00274, 0.01345 ))) ] ) EQUAL vrms_refinement: ---------------- Result: VRMS_RMS {*}: List( [ List( [ List( [ VRMS(value = 0.795) ] ) ] ) ] ) == {#}: List( [ List( [ List( [ VRMS(value = 0.795) ] ) ] ) ] ) EQUAL Result: VRMS_ENSEMBLE {*}: List( [ List( [ Text(value = enstoxd_ed) ] ) ] ) == {#}: List( [ List( [ Text(value = enstoxd_ed) ] ) ] ) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK ================================ Test 77: tstb_ep_trypse - python ================================ Full traceback: Traceback (most recent call last): File "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/test_runner.py", line 1048, in run_multiple_tests resfilesuffix = params.suffix File "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/test_runner.py", line 181, in run_test_and_compare resfilesuffix = resfilesuffix, File "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/test_runner.py", line 116, in execute_test resfilesuffix = resfilesuffix, File "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/test_run_engine.py", line 68, in python_safe raise RuntimeError( "Error exit from process") RuntimeError: Error exit from process ERROR: Error exit from process ================================ Test 78: tstb_ep_trypse - script ================================ ============ Comparisons: ============ sad_specific_statistics: ------------------------ Result: F_PRIME {*}: List( [ ScatteringFactor(value = -8.00) ] ) == {#}: List( [ ScatteringFactor(value = -8.00) ] ) EQUAL Result: F_ELEM {*}: List( [ Text(value = SE) ] ) == {#}: List( [ Text(value = SE) ] ) EQUAL Result: F_DOUBLEPRIME {*}: List( [ ScatteringFactor(value = 5.81) ] ) == {#}: List( [ ScatteringFactor(value = 5.81) ] ) EQUAL ep_dataset_statistics: ---------------------- Result: MILLER_SIZE {*}: Integer(value = 6485) == {#}: Integer(value = 6485) EQUAL ep_phasing_statistics: ---------------------- Result: LLG {*}: SAD_LLG(value = -563.4) == {#}: SAD_LLG(value = -563.4) EQUAL Result: ATOMS_COUNT {*}: Integer(value = 1) == {#}: Integer(value = 1) EQUAL Result: ATOMS {*}: AtomSet(Atom 'SE'(coords = ( 0.57624, 0.04815, 0.48168 ), occ = 1.469, uiso = 0.178)) == {#}: AtomSet(Atom 'SE'(coords = ( 0.57620, 0.04820, 0.48170 ), occ = 1.470, uiso = 0.178)) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK ================================= Test 79: tst_mr_atom_pdb - python ================================= ============ Comparisons: ============ ep_dataset_statistics: ---------------------- Result: MILLER_SIZE {*}: Integer(value = 32226) == {#}: Integer(value = 32226) EQUAL ep_phasing_statistics: ---------------------- Result: LLG {*}: SAD_LLG(value = -1208.3) == {#}: SAD_LLG(value = -1208.3) EQUAL Result: ATOMS_COUNT {*}: Integer(value = 2) == {#}: Integer(value = 2) EQUAL Result: ATOMS {*}: AtomSet(Atom 'S'(coords = ( 0.90751, 0.39970, 0.35138 ), occ = 3.592, uiso = 0.066), Atom 'S'(coords = ( 0.55209, 0.46316, 0.04472 ), occ = 0.973, uiso = 0.072)) == {#}: AtomSet(Atom 'S'(coords = ( 0.90751, 0.39970, 0.35138 ), occ = 3.592, uiso = 0.066), Atom 'S'(coords = ( 0.55209, 0.46316, 0.04472 ), occ = 0.973, uiso = 0.072)) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 4, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK ================================= Test 80: tst_mr_atom_pdb - script ================================= ============ Comparisons: ============ ep_dataset_statistics: ---------------------- Result: MILLER_SIZE {*}: Integer(value = 32226) == {#}: Integer(value = 32226) EQUAL ep_phasing_statistics: ---------------------- Result: LLG {*}: SAD_LLG(value = -1208.3) == {#}: SAD_LLG(value = -1208.3) EQUAL Result: ATOMS_COUNT {*}: Integer(value = 2) == {#}: Integer(value = 2) EQUAL Result: ATOMS {*}: AtomSet(Atom 'S'(coords = ( 0.90751, 0.39970, 0.35138 ), occ = 3.592, uiso = 0.066), Atom 'S'(coords = ( 0.55209, 0.46316, 0.04472 ), occ = 0.973, uiso = 0.072)) == {#}: AtomSet(Atom 'S'(coords = ( 0.90750, 0.39970, 0.35140 ), occ = 3.590, uiso = 0.066), Atom 'S'(coords = ( 0.55210, 0.46320, 0.04470 ), occ = 0.970, uiso = 0.072)) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 4, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK ============================================ Test 81: tst_mr_atom_fullsearch_pdb - python ============================================ ============ Comparisons: ============ ep_dataset_statistics: ---------------------- Result: MILLER_SIZE {*}: Integer(value = 32226) == {#}: Integer(value = 32226) EQUAL ep_phasing_statistics: ---------------------- Result: LLG {*}: SAD_LLG(value = -4780.8) == {#}: SAD_LLG(value = -4780.8) EQUAL Result: ATOMS_COUNT {*}: Integer(value = 111) == {#}: Integer(value = 111) EQUAL Result: ATOMS {*}: AtomSet(Atom 'S'(coords = ( 0.90752, 0.39986, 0.35131 ), occ = 3.721, uiso = 0.068), Atom 'S'(coords = ( 0.57178, 0.52135, 0.48642 ), occ = 0.928, uiso = 0.082), Atom 'N'(coords = ( 0.08916, 0.53630, 0.28845 ), occ = 2.448, uiso = 0.055), Atom 'N'(coords = ( 0.04377, 0.53589, 0.37822 ), occ = 0.811, uiso = 0.028), Atom 'N'(coords = ( 0.04127, 0.39439, 0.23907 ), occ = 0.576, uiso = 0.036), Atom 'N'(coords = ( 0.24889, 0.52680, 0.36759 ), occ = 1.706, uiso = 0.070), Atom 'N'(coords = ( 0.26889, 0.65347, 0.51444 ), occ = 1.140, uiso = 0.046), Atom 'N'(coords = ( 0.20158, 0.48685, 0.68306 ), occ = 1.409, uiso = 0.066), Atom 'N'(coords = ( 0.22032, 0.59099, 0.42787 ), occ = 1.239, uiso = 0.052), Atom 'N'(coords = ( 0.11370, 0.53078, 0.09292 ), occ = 0.994, uiso = 0.057), Atom 'N'(coords = ( 0.26019, 0.64765, 0.18333 ), occ = 0.726, uiso = 0.019), Atom 'N'(coords = ( 0.26095, 0.67466, 0.45192 ), occ = 1.399, uiso = 0.066), Atom 'N'(coords = ( 0.12840, 0.56525, 0.68379 ), occ = 1.582, uiso = 0.087), Atom 'N'(coords = ( 0.16007, 0.56795, 0.47498 ), occ = 0.828, uiso = 0.022), Atom 'N'(coords = ( 0.07406, 0.51923, 0.40419 ), occ = 1.397, uiso = 0.062), Atom 'N'(coords = ( 0.23027, 0.60389, 0.49204 ), occ = 1.038, uiso = 0.048), Atom 'N'(coords = ( 0.15648, 0.52797, 0.66206 ), occ = 1.048, uiso = 0.054), Atom 'N'(coords = ( 0.08174, 0.46029, 0.36101 ), occ = 1.287, uiso = 0.066), Atom 'N'(coords = ( 0.01408, 0.50596, 0.26066 ), occ = 1.585, uiso = 0.088), Atom 'N'(coords = ( 0.04925, 0.47940, 0.34265 ), occ = 1.719, uiso = 0.095), Atom 'N'(coords = ( -0.00421, 0.44806, 0.28093 ), occ = 0.469, uiso = 0.030), Atom 'N'(coords = ( 0.16042, 0.55189, 0.41921 ), occ = 0.934, uiso = 0.056), Atom 'N'(coords = ( 0.01529, 0.53449, 0.43745 ), occ = 1.417, uiso = 0.071), Atom 'N'(coords = ( 0.09819, 0.48826, 0.70892 ), occ = 1.791, uiso = 0.108), Atom 'N'(coords = ( 0.16414, 0.50156, 0.62371 ), occ = 1.511, uiso = 0.070), Atom 'N'(coords = ( 0.17896, 0.54264, 0.37271 ), occ = 0.904, uiso = 0.059), Atom 'N'(coords = ( 0.01117, 0.52859, 0.24439 ), occ = 0.453, uiso = 0.009), Atom 'N'(coords = ( 0.31771, 0.64238, 0.44115 ), occ = 0.629, uiso = 0.024), Atom 'N'(coords = ( 0.04658, 0.39260, 0.45915 ), occ = 0.716, uiso = 0.042), Atom 'N'(coords = ( 0.13206, 0.55285, 0.43336 ), occ = 1.081, uiso = 0.051), Atom 'N'(coords = ( 0.02888, 0.44289, 0.38288 ), occ = 1.744, uiso = 0.108), Atom 'N'(coords = ( 0.22602, 0.53614, 0.85035 ), occ = 0.846, uiso = 0.040), Atom 'N'(coords = ( 0.08860, 0.43639, 0.28726 ), occ = 0.356, uiso = 0.001), Atom 'N'(coords = ( 0.31078, 0.62754, 0.79441 ), occ = 1.068, uiso = 0.046), Atom 'N'(coords = ( 0.00909, 0.36876, 0.23139 ), occ = 0.638, uiso = 0.036), Atom 'N'(coords = ( 0.27968, 0.62389, 0.85483 ), occ = 0.888, uiso = 0.039), Atom 'N'(coords = ( 0.08287, 0.44822, 0.64465 ), occ = 1.489, uiso = 0.081), Atom 'N'(coords = ( 0.00397, 0.55701, 0.99254 ), occ = 0.798, uiso = 0.042), Atom 'N'(coords = ( 0.12487, 0.60580, 0.39054 ), occ = 1.465, uiso = 0.079), Atom 'N'(coords = ( 0.06049, 0.44012, 0.29183 ), occ = 0.859, uiso = 0.051), Atom 'N'(coords = ( 0.01305, 0.48490, 0.40451 ), occ = 0.715, uiso = 0.044), Atom 'N'(coords = ( 0.06162, 0.37502, 0.19762 ), occ = 0.851, uiso = 0.057), Atom 'N'(coords = ( 0.03530, 0.63188, -0.00197 ), occ = 1.267, uiso = 0.093), Atom 'N'(coords = ( 0.09028, 0.50105, 0.64109 ), occ = 1.019, uiso = 0.074), Atom 'N'(coords = ( 0.27558, 0.56759, 0.82746 ), occ = 0.729, uiso = 0.031), Atom 'N'(coords = ( 0.06551, 0.47595, 0.12560 ), occ = 1.230, uiso = 0.078), Atom 'N'(coords = ( 0.30359, 0.68827, 0.82630 ), occ = 1.810, uiso = 0.077), Atom 'N'(coords = ( 0.14532, 0.47138, 0.69357 ), occ = 0.957, uiso = 0.064), Atom 'N'(coords = ( 0.02461, 0.30685, 0.21959 ), occ = 1.440, uiso = 0.093), Atom 'N'(coords = ( 0.12673, 0.54631, 0.61099 ), occ = 1.110, uiso = 0.078), Atom 'N'(coords = ( 0.00875, 0.57423, 0.62812 ), occ = 0.589, uiso = 0.046), Atom 'N'(coords = ( 0.26744, 0.67766, 0.31493 ), occ = 1.433, uiso = 0.106), Atom 'N'(coords = ( 0.28577, 0.62066, 0.45631 ), occ = 1.043, uiso = 0.053), Atom 'N'(coords = ( 0.19021, 0.72456, 0.96004 ), occ = 1.172, uiso = 0.087), Atom 'N'(coords = ( 0.02202, 0.57525, 0.16164 ), occ = 1.250, uiso = 0.101), Atom 'N'(coords = ( 0.05882, 0.57863, 0.20063 ), occ = 0.370, uiso = 0.003), Atom 'N'(coords = ( 0.18947, 0.61476, 0.41599 ), occ = 0.956, uiso = 0.045), Atom 'N'(coords = ( 0.23214, 0.47792, 0.61572 ), occ = 0.722, uiso = 0.046), Atom 'N'(coords = ( -0.00029, 0.40289, 0.20173 ), occ = 0.838, uiso = 0.045), Atom 'N'(coords = ( 0.22035, 0.76241, 0.99319 ), occ = 1.190, uiso = 0.071), Atom 'N'(coords = ( 0.13780, 0.43621, 0.69779 ), occ = 0.790, uiso = 0.063), Atom 'N'(coords = ( 0.08999, 0.62068, 0.42895 ), occ = 0.509, uiso = 0.018), Atom 'N'(coords = ( 0.18969, 0.63574, 0.51692 ), occ = 0.995, uiso = 0.067), Atom 'N'(coords = ( 0.09666, 0.35509, 0.43011 ), occ = 1.574, uiso = 0.098), Atom 'N'(coords = ( 0.15032, 0.54227, 0.39009 ), occ = 0.845, uiso = 0.044), Atom 'N'(coords = ( 0.21295, 0.60182, 0.74016 ), occ = 0.665, uiso = 0.024), Atom 'N'(coords = ( 0.31001, 0.65086, 0.41329 ), occ = 0.510, uiso = 0.022), Atom 'N'(coords = ( 0.06907, 0.59015, 0.66793 ), occ = 0.712, uiso = 0.043), Atom 'N'(coords = ( 0.14206, 0.78012, 0.97874 ), occ = 0.766, uiso = 0.064), Atom 'N'(coords = ( 0.20939, 0.58804, 0.69278 ), occ = 0.567, uiso = 0.025), Atom 'N'(coords = ( 0.01180, 0.34306, 0.49905 ), occ = 1.113, uiso = 0.075), Atom 'N'(coords = ( 0.15826, 0.40262, 0.67448 ), occ = 1.172, uiso = 0.076), Atom 'N'(coords = ( 0.21812, 0.74886, 0.96861 ), occ = 0.636, uiso = 0.047), Atom 'N'(coords = ( 0.21801, 0.64763, 0.78118 ), occ = 0.970, uiso = 0.050), Atom 'N'(coords = ( 0.18802, 0.74855, 0.90001 ), occ = 1.194, uiso = 0.079), Atom 'N'(coords = ( 0.20760, 0.52932, 0.50651 ), occ = 0.549, uiso = 0.019), Atom 'N'(coords = ( 0.17330, 0.65455, 0.93234 ), occ = 0.586, uiso = 0.047), Atom 'N'(coords = ( 0.26002, 0.72124, 0.93426 ), occ = 0.704, uiso = 0.038), Atom 'N'(coords = ( 0.18941, 0.40910, 0.61017 ), occ = 1.086, uiso = 0.058), Atom 'N'(coords = ( 0.02051, 0.33521, 0.39859 ), occ = 1.021, uiso = 0.059), Atom 'N'(coords = ( 0.13664, 0.62943, 0.45938 ), occ = 0.888, uiso = 0.050), Atom 'N'(coords = ( 0.28290, 0.65978, 0.36504 ), occ = 0.999, uiso = 0.054), Atom 'N'(coords = ( 0.24392, 0.51524, 0.61693 ), occ = 1.028, uiso = 0.074), Atom 'N'(coords = ( 0.14503, 0.69481, 0.89310 ), occ = 1.155, uiso = 0.078), Atom 'N'(coords = ( 0.20632, 0.64506, 0.46837 ), occ = 0.869, uiso = 0.041), Atom 'N'(coords = ( 0.07132, 0.41724, 0.43765 ), occ = 0.660, uiso = 0.036), Atom 'N'(coords = ( 0.00158, 0.58005, 0.39835 ), occ = 0.970, uiso = 0.076), Atom 'N'(coords = ( 0.28655, 0.61059, 0.48162 ), occ = 0.762, uiso = 0.034), Atom 'N'(coords = ( 0.04818, 0.36245, 0.46121 ), occ = 0.923, uiso = 0.081), Atom 'N'(coords = ( 0.16174, 0.53109, 0.95482 ), occ = 0.294, uiso = 0.012), Atom 'N'(coords = ( 0.17704, 0.49394, 0.68343 ), occ = 0.436, uiso = 0.028), Atom 'N'(coords = ( 0.18494, 0.52755, 0.67582 ), occ = 0.906, uiso = 0.063), Atom 'N'(coords = ( 0.06294, 0.53035, 0.07207 ), occ = 0.795, uiso = 0.048), Atom 'N'(coords = ( 0.11197, 0.54018, 0.16497 ), occ = 0.791, uiso = 0.052), Atom 'N'(coords = ( 0.01163, 0.57898, 0.93927 ), occ = 0.469, uiso = 0.011), Atom 'N'(coords = ( 0.23021, 0.65795, 0.44641 ), occ = 0.455, uiso = 0.009), Atom 'N'(coords = ( 0.25430, 0.71992, 0.90666 ), occ = 0.551, uiso = 0.034), Atom 'N'(coords = ( 0.06889, 0.56080, 0.20269 ), occ = 1.063, uiso = 0.064), Atom 'N'(coords = ( 0.16267, 0.43170, 0.38978 ), occ = 0.874, uiso = 0.081), Atom 'N'(coords = ( 0.11738, 0.51152, 0.62193 ), occ = 0.373, uiso = 0.001), Atom 'N'(coords = ( 0.14380, 0.75609, 0.93691 ), occ = 1.038, uiso = 0.077), Atom 'N'(coords = ( 0.16187, 0.55185, 0.06649 ), occ = 0.859, uiso = 0.061), Atom 'N'(coords = ( 0.21804, 0.65211, 0.49516 ), occ = 0.668, uiso = 0.040), Atom 'N'(coords = ( 0.03492, 0.51860, 0.23905 ), occ = 0.126, uiso = 0.037), Atom 'N'(coords = ( 0.03836, 0.56655, 0.24968 ), occ = 0.552, uiso = 0.040), Atom 'N'(coords = ( 0.19306, 0.55023, 0.70162 ), occ = 0.710, uiso = 0.054), Atom 'N'(coords = ( 0.31193, 0.64955, 0.19058 ), occ = 0.776, uiso = 0.039), Atom 'N'(coords = ( 0.14414, 0.41948, 0.67309 ), occ = 0.370, uiso = 0.009), Atom 'N'(coords = ( 0.17183, 0.77721, 0.98932 ), occ = 0.500, uiso = 0.037), Atom 'N'(coords = ( 0.04638, 0.46042, 0.67123 ), occ = 0.710, uiso = 0.046), Atom 'N'(coords = ( 0.24835, 0.57685, 0.10504 ), occ = 1.058, uiso = 0.073)) == {#}: AtomSet(Atom 'S'(coords = ( 0.90752, 0.39986, 0.35131 ), occ = 3.721, uiso = 0.068), Atom 'S'(coords = ( 0.57178, 0.52135, 0.48642 ), occ = 0.928, uiso = 0.082), Atom 'N'(coords = ( 0.08916, 0.53630, 0.28845 ), occ = 2.448, uiso = 0.055), Atom 'N'(coords = ( 0.04377, 0.53589, 0.37822 ), occ = 0.811, uiso = 0.028), Atom 'N'(coords = ( 0.04127, 0.39439, 0.23907 ), occ = 0.576, uiso = 0.036), Atom 'N'(coords = ( 0.24889, 0.52680, 0.36759 ), occ = 1.706, uiso = 0.070), Atom 'N'(coords = ( 0.26889, 0.65347, 0.51444 ), occ = 1.140, uiso = 0.046), Atom 'N'(coords = ( 0.20158, 0.48685, 0.68306 ), occ = 1.409, uiso = 0.066), Atom 'N'(coords = ( 0.22032, 0.59099, 0.42787 ), occ = 1.239, uiso = 0.052), Atom 'N'(coords = ( 0.11370, 0.53078, 0.09292 ), occ = 0.994, uiso = 0.057), Atom 'N'(coords = ( 0.26019, 0.64765, 0.18333 ), occ = 0.726, uiso = 0.019), Atom 'N'(coords = ( 0.26095, 0.67466, 0.45192 ), occ = 1.399, uiso = 0.066), Atom 'N'(coords = ( 0.12840, 0.56525, 0.68379 ), occ = 1.582, uiso = 0.087), Atom 'N'(coords = ( 0.16007, 0.56795, 0.47498 ), occ = 0.828, uiso = 0.022), Atom 'N'(coords = ( 0.07406, 0.51923, 0.40419 ), occ = 1.397, uiso = 0.062), Atom 'N'(coords = ( 0.23027, 0.60389, 0.49204 ), occ = 1.038, uiso = 0.048), Atom 'N'(coords = ( 0.15648, 0.52797, 0.66206 ), occ = 1.048, uiso = 0.054), Atom 'N'(coords = ( 0.08174, 0.46029, 0.36101 ), occ = 1.287, uiso = 0.066), Atom 'N'(coords = ( 0.01408, 0.50596, 0.26066 ), occ = 1.585, uiso = 0.088), Atom 'N'(coords = ( 0.04925, 0.47940, 0.34265 ), occ = 1.719, uiso = 0.095), Atom 'N'(coords = ( -0.00421, 0.44806, 0.28093 ), occ = 0.469, uiso = 0.030), Atom 'N'(coords = ( 0.16042, 0.55189, 0.41921 ), occ = 0.934, uiso = 0.056), Atom 'N'(coords = ( 0.01529, 0.53449, 0.43745 ), occ = 1.417, uiso = 0.071), Atom 'N'(coords = ( 0.09819, 0.48826, 0.70892 ), occ = 1.791, uiso = 0.108), Atom 'N'(coords = ( 0.16414, 0.50156, 0.62371 ), occ = 1.511, uiso = 0.070), Atom 'N'(coords = ( 0.17896, 0.54264, 0.37271 ), occ = 0.904, uiso = 0.059), Atom 'N'(coords = ( 0.01117, 0.52859, 0.24439 ), occ = 0.453, uiso = 0.009), Atom 'N'(coords = ( 0.31771, 0.64238, 0.44115 ), occ = 0.629, uiso = 0.024), Atom 'N'(coords = ( 0.04658, 0.39260, 0.45915 ), occ = 0.716, uiso = 0.042), Atom 'N'(coords = ( 0.13206, 0.55285, 0.43336 ), occ = 1.081, uiso = 0.051), Atom 'N'(coords = ( 0.02888, 0.44289, 0.38288 ), occ = 1.744, uiso = 0.108), Atom 'N'(coords = ( 0.22602, 0.53614, 0.85035 ), occ = 0.846, uiso = 0.040), Atom 'N'(coords = ( 0.08860, 0.43639, 0.28726 ), occ = 0.356, uiso = 0.001), Atom 'N'(coords = ( 0.31078, 0.62754, 0.79441 ), occ = 1.068, uiso = 0.046), Atom 'N'(coords = ( 0.00909, 0.36876, 0.23139 ), occ = 0.638, uiso = 0.036), Atom 'N'(coords = ( 0.27968, 0.62389, 0.85483 ), occ = 0.888, uiso = 0.039), Atom 'N'(coords = ( 0.08287, 0.44822, 0.64465 ), occ = 1.489, uiso = 0.081), Atom 'N'(coords = ( 0.00397, 0.55701, 0.99254 ), occ = 0.798, uiso = 0.042), Atom 'N'(coords = ( 0.12487, 0.60580, 0.39054 ), occ = 1.465, uiso = 0.079), Atom 'N'(coords = ( 0.06049, 0.44012, 0.29183 ), occ = 0.859, uiso = 0.051), Atom 'N'(coords = ( 0.01305, 0.48490, 0.40451 ), occ = 0.715, uiso = 0.044), Atom 'N'(coords = ( 0.06162, 0.37502, 0.19762 ), occ = 0.851, uiso = 0.057), Atom 'N'(coords = ( 0.03530, 0.63188, -0.00197 ), occ = 1.267, uiso = 0.093), Atom 'N'(coords = ( 0.09028, 0.50105, 0.64109 ), occ = 1.019, uiso = 0.074), Atom 'N'(coords = ( 0.27558, 0.56759, 0.82746 ), occ = 0.729, uiso = 0.031), Atom 'N'(coords = ( 0.06551, 0.47595, 0.12560 ), occ = 1.230, uiso = 0.078), Atom 'N'(coords = ( 0.30359, 0.68827, 0.82630 ), occ = 1.810, uiso = 0.077), Atom 'N'(coords = ( 0.14532, 0.47138, 0.69357 ), occ = 0.957, uiso = 0.064), Atom 'N'(coords = ( 0.02461, 0.30685, 0.21959 ), occ = 1.440, uiso = 0.093), Atom 'N'(coords = ( 0.12673, 0.54631, 0.61099 ), occ = 1.110, uiso = 0.078), Atom 'N'(coords = ( 0.00875, 0.57423, 0.62812 ), occ = 0.589, uiso = 0.046), Atom 'N'(coords = ( 0.26744, 0.67766, 0.31493 ), occ = 1.433, uiso = 0.106), Atom 'N'(coords = ( 0.28577, 0.62066, 0.45631 ), occ = 1.043, uiso = 0.053), Atom 'N'(coords = ( 0.19021, 0.72456, 0.96004 ), occ = 1.172, uiso = 0.087), Atom 'N'(coords = ( 0.02202, 0.57525, 0.16164 ), occ = 1.250, uiso = 0.101), Atom 'N'(coords = ( 0.05882, 0.57863, 0.20063 ), occ = 0.370, uiso = 0.003), Atom 'N'(coords = ( 0.18947, 0.61476, 0.41599 ), occ = 0.956, uiso = 0.045), Atom 'N'(coords = ( 0.23214, 0.47792, 0.61572 ), occ = 0.722, uiso = 0.046), Atom 'N'(coords = ( -0.00029, 0.40289, 0.20173 ), occ = 0.838, uiso = 0.045), Atom 'N'(coords = ( 0.22035, 0.76241, 0.99319 ), occ = 1.190, uiso = 0.071), Atom 'N'(coords = ( 0.13780, 0.43621, 0.69779 ), occ = 0.790, uiso = 0.063), Atom 'N'(coords = ( 0.08999, 0.62068, 0.42895 ), occ = 0.509, uiso = 0.018), Atom 'N'(coords = ( 0.18969, 0.63574, 0.51692 ), occ = 0.995, uiso = 0.067), Atom 'N'(coords = ( 0.09666, 0.35509, 0.43011 ), occ = 1.574, uiso = 0.098), Atom 'N'(coords = ( 0.15032, 0.54227, 0.39009 ), occ = 0.845, uiso = 0.044), Atom 'N'(coords = ( 0.21295, 0.60182, 0.74016 ), occ = 0.665, uiso = 0.024), Atom 'N'(coords = ( 0.31001, 0.65086, 0.41329 ), occ = 0.510, uiso = 0.022), Atom 'N'(coords = ( 0.06907, 0.59015, 0.66793 ), occ = 0.712, uiso = 0.043), Atom 'N'(coords = ( 0.14206, 0.78012, 0.97874 ), occ = 0.766, uiso = 0.064), Atom 'N'(coords = ( 0.20939, 0.58804, 0.69278 ), occ = 0.567, uiso = 0.025), Atom 'N'(coords = ( 0.01180, 0.34306, 0.49905 ), occ = 1.113, uiso = 0.075), Atom 'N'(coords = ( 0.15826, 0.40262, 0.67448 ), occ = 1.172, uiso = 0.076), Atom 'N'(coords = ( 0.21812, 0.74886, 0.96861 ), occ = 0.636, uiso = 0.047), Atom 'N'(coords = ( 0.21801, 0.64763, 0.78118 ), occ = 0.970, uiso = 0.050), Atom 'N'(coords = ( 0.18802, 0.74855, 0.90001 ), occ = 1.194, uiso = 0.079), Atom 'N'(coords = ( 0.20760, 0.52932, 0.50651 ), occ = 0.549, uiso = 0.019), Atom 'N'(coords = ( 0.17330, 0.65455, 0.93234 ), occ = 0.586, uiso = 0.047), Atom 'N'(coords = ( 0.26002, 0.72124, 0.93426 ), occ = 0.704, uiso = 0.038), Atom 'N'(coords = ( 0.18941, 0.40910, 0.61017 ), occ = 1.086, uiso = 0.058), Atom 'N'(coords = ( 0.02051, 0.33521, 0.39859 ), occ = 1.021, uiso = 0.059), Atom 'N'(coords = ( 0.13664, 0.62943, 0.45938 ), occ = 0.888, uiso = 0.050), Atom 'N'(coords = ( 0.28290, 0.65978, 0.36504 ), occ = 0.999, uiso = 0.054), Atom 'N'(coords = ( 0.24392, 0.51524, 0.61693 ), occ = 1.028, uiso = 0.074), Atom 'N'(coords = ( 0.14503, 0.69481, 0.89310 ), occ = 1.155, uiso = 0.078), Atom 'N'(coords = ( 0.20632, 0.64506, 0.46837 ), occ = 0.869, uiso = 0.041), Atom 'N'(coords = ( 0.07132, 0.41724, 0.43765 ), occ = 0.660, uiso = 0.036), Atom 'N'(coords = ( 0.00158, 0.58005, 0.39835 ), occ = 0.970, uiso = 0.076), Atom 'N'(coords = ( 0.28655, 0.61059, 0.48162 ), occ = 0.762, uiso = 0.034), Atom 'N'(coords = ( 0.04818, 0.36245, 0.46121 ), occ = 0.923, uiso = 0.081), Atom 'N'(coords = ( 0.16174, 0.53109, 0.95482 ), occ = 0.294, uiso = 0.012), Atom 'N'(coords = ( 0.17704, 0.49394, 0.68343 ), occ = 0.436, uiso = 0.028), Atom 'N'(coords = ( 0.18494, 0.52755, 0.67582 ), occ = 0.906, uiso = 0.063), Atom 'N'(coords = ( 0.06294, 0.53035, 0.07207 ), occ = 0.795, uiso = 0.048), Atom 'N'(coords = ( 0.11197, 0.54018, 0.16497 ), occ = 0.791, uiso = 0.052), Atom 'N'(coords = ( 0.01163, 0.57898, 0.93927 ), occ = 0.469, uiso = 0.011), Atom 'N'(coords = ( 0.23021, 0.65795, 0.44641 ), occ = 0.455, uiso = 0.009), Atom 'N'(coords = ( 0.25430, 0.71992, 0.90666 ), occ = 0.551, uiso = 0.034), Atom 'N'(coords = ( 0.06889, 0.56080, 0.20269 ), occ = 1.063, uiso = 0.064), Atom 'N'(coords = ( 0.16267, 0.43170, 0.38978 ), occ = 0.874, uiso = 0.081), Atom 'N'(coords = ( 0.11738, 0.51152, 0.62193 ), occ = 0.373, uiso = 0.001), Atom 'N'(coords = ( 0.14380, 0.75609, 0.93691 ), occ = 1.038, uiso = 0.077), Atom 'N'(coords = ( 0.16187, 0.55185, 0.06649 ), occ = 0.859, uiso = 0.061), Atom 'N'(coords = ( 0.21804, 0.65211, 0.49516 ), occ = 0.668, uiso = 0.040), Atom 'N'(coords = ( 0.03492, 0.51860, 0.23905 ), occ = 0.126, uiso = 0.037), Atom 'N'(coords = ( 0.03836, 0.56655, 0.24968 ), occ = 0.552, uiso = 0.040), Atom 'N'(coords = ( 0.19306, 0.55023, 0.70162 ), occ = 0.710, uiso = 0.054), Atom 'N'(coords = ( 0.31193, 0.64955, 0.19058 ), occ = 0.776, uiso = 0.039), Atom 'N'(coords = ( 0.14414, 0.41948, 0.67309 ), occ = 0.370, uiso = 0.009), Atom 'N'(coords = ( 0.17183, 0.77721, 0.98932 ), occ = 0.500, uiso = 0.037), Atom 'N'(coords = ( 0.04638, 0.46042, 0.67123 ), occ = 0.710, uiso = 0.046), Atom 'N'(coords = ( 0.24835, 0.57685, 0.10504 ), occ = 1.058, uiso = 0.073)) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 4, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK ============================================ Test 82: tst_mr_atom_fullsearch_pdb - script ============================================ ============ Comparisons: ============ ep_dataset_statistics: ---------------------- Result: MILLER_SIZE {*}: Integer(value = 32226) == {#}: Integer(value = 32226) EQUAL ep_phasing_statistics: ---------------------- Result: LLG {*}: SAD_LLG(value = -4780.8) == {#}: SAD_LLG(value = -4780.8) EQUAL Result: ATOMS_COUNT {*}: Integer(value = 111) == {#}: Integer(value = 111) EQUAL Result: ATOMS {*}: AtomSet(Atom 'S'(coords = ( 0.90752, 0.39986, 0.35131 ), occ = 3.721, uiso = 0.068), Atom 'S'(coords = ( 0.57178, 0.52135, 0.48642 ), occ = 0.928, uiso = 0.082), Atom 'N'(coords = ( 0.08916, 0.53630, 0.28845 ), occ = 2.448, uiso = 0.055), Atom 'N'(coords = ( 0.04377, 0.53589, 0.37822 ), occ = 0.811, uiso = 0.028), Atom 'N'(coords = ( 0.04127, 0.39439, 0.23907 ), occ = 0.576, uiso = 0.036), Atom 'N'(coords = ( 0.24889, 0.52680, 0.36759 ), occ = 1.706, uiso = 0.070), Atom 'N'(coords = ( 0.26889, 0.65347, 0.51444 ), occ = 1.140, uiso = 0.046), Atom 'N'(coords = ( 0.20158, 0.48685, 0.68306 ), occ = 1.409, uiso = 0.066), Atom 'N'(coords = ( 0.22032, 0.59099, 0.42787 ), occ = 1.239, uiso = 0.052), Atom 'N'(coords = ( 0.11370, 0.53078, 0.09292 ), occ = 0.994, uiso = 0.057), Atom 'N'(coords = ( 0.26019, 0.64765, 0.18333 ), occ = 0.726, uiso = 0.019), Atom 'N'(coords = ( 0.26095, 0.67466, 0.45192 ), occ = 1.399, uiso = 0.066), Atom 'N'(coords = ( 0.12840, 0.56525, 0.68379 ), occ = 1.582, uiso = 0.087), Atom 'N'(coords = ( 0.16007, 0.56795, 0.47498 ), occ = 0.828, uiso = 0.022), Atom 'N'(coords = ( 0.07406, 0.51923, 0.40419 ), occ = 1.397, uiso = 0.062), Atom 'N'(coords = ( 0.23027, 0.60389, 0.49204 ), occ = 1.038, uiso = 0.048), Atom 'N'(coords = ( 0.15648, 0.52797, 0.66206 ), occ = 1.048, uiso = 0.054), Atom 'N'(coords = ( 0.08174, 0.46029, 0.36101 ), occ = 1.287, uiso = 0.066), Atom 'N'(coords = ( 0.01408, 0.50596, 0.26066 ), occ = 1.585, uiso = 0.088), Atom 'N'(coords = ( 0.04925, 0.47940, 0.34265 ), occ = 1.719, uiso = 0.095), Atom 'N'(coords = ( -0.00421, 0.44806, 0.28093 ), occ = 0.469, uiso = 0.030), Atom 'N'(coords = ( 0.16042, 0.55189, 0.41921 ), occ = 0.934, uiso = 0.056), Atom 'N'(coords = ( 0.01529, 0.53449, 0.43745 ), occ = 1.417, uiso = 0.071), Atom 'N'(coords = ( 0.09819, 0.48826, 0.70892 ), occ = 1.791, uiso = 0.108), Atom 'N'(coords = ( 0.16414, 0.50156, 0.62371 ), occ = 1.511, uiso = 0.070), Atom 'N'(coords = ( 0.17896, 0.54264, 0.37271 ), occ = 0.904, uiso = 0.059), Atom 'N'(coords = ( 0.01117, 0.52859, 0.24439 ), occ = 0.453, uiso = 0.009), Atom 'N'(coords = ( 0.31771, 0.64238, 0.44115 ), occ = 0.629, uiso = 0.024), Atom 'N'(coords = ( 0.04658, 0.39260, 0.45915 ), occ = 0.716, uiso = 0.042), Atom 'N'(coords = ( 0.13206, 0.55285, 0.43336 ), occ = 1.081, uiso = 0.051), Atom 'N'(coords = ( 0.02888, 0.44289, 0.38288 ), occ = 1.744, uiso = 0.108), Atom 'N'(coords = ( 0.22602, 0.53614, 0.85035 ), occ = 0.846, uiso = 0.040), Atom 'N'(coords = ( 0.08860, 0.43639, 0.28726 ), occ = 0.356, uiso = 0.001), Atom 'N'(coords = ( 0.31078, 0.62754, 0.79441 ), occ = 1.068, uiso = 0.046), Atom 'N'(coords = ( 0.00909, 0.36876, 0.23139 ), occ = 0.638, uiso = 0.036), Atom 'N'(coords = ( 0.27968, 0.62389, 0.85483 ), occ = 0.888, uiso = 0.039), Atom 'N'(coords = ( 0.08287, 0.44822, 0.64465 ), occ = 1.489, uiso = 0.081), Atom 'N'(coords = ( 0.00397, 0.55701, 0.99254 ), occ = 0.798, uiso = 0.042), Atom 'N'(coords = ( 0.12487, 0.60580, 0.39054 ), occ = 1.465, uiso = 0.079), Atom 'N'(coords = ( 0.06049, 0.44012, 0.29183 ), occ = 0.859, uiso = 0.051), Atom 'N'(coords = ( 0.01305, 0.48490, 0.40451 ), occ = 0.715, uiso = 0.044), Atom 'N'(coords = ( 0.06162, 0.37502, 0.19762 ), occ = 0.851, uiso = 0.057), Atom 'N'(coords = ( 0.03530, 0.63188, -0.00197 ), occ = 1.267, uiso = 0.093), Atom 'N'(coords = ( 0.09028, 0.50105, 0.64109 ), occ = 1.019, uiso = 0.074), Atom 'N'(coords = ( 0.27558, 0.56759, 0.82746 ), occ = 0.729, uiso = 0.031), Atom 'N'(coords = ( 0.06551, 0.47595, 0.12560 ), occ = 1.230, uiso = 0.078), Atom 'N'(coords = ( 0.30359, 0.68827, 0.82630 ), occ = 1.810, uiso = 0.077), Atom 'N'(coords = ( 0.14532, 0.47138, 0.69357 ), occ = 0.957, uiso = 0.064), Atom 'N'(coords = ( 0.02461, 0.30685, 0.21959 ), occ = 1.440, uiso = 0.093), Atom 'N'(coords = ( 0.12673, 0.54631, 0.61099 ), occ = 1.110, uiso = 0.078), Atom 'N'(coords = ( 0.00875, 0.57423, 0.62812 ), occ = 0.589, uiso = 0.046), Atom 'N'(coords = ( 0.26744, 0.67766, 0.31493 ), occ = 1.433, uiso = 0.106), Atom 'N'(coords = ( 0.28577, 0.62066, 0.45631 ), occ = 1.043, uiso = 0.053), Atom 'N'(coords = ( 0.19021, 0.72456, 0.96004 ), occ = 1.172, uiso = 0.087), Atom 'N'(coords = ( 0.02202, 0.57525, 0.16164 ), occ = 1.250, uiso = 0.101), Atom 'N'(coords = ( 0.05882, 0.57863, 0.20063 ), occ = 0.370, uiso = 0.003), Atom 'N'(coords = ( 0.18947, 0.61476, 0.41599 ), occ = 0.956, uiso = 0.045), Atom 'N'(coords = ( 0.23214, 0.47792, 0.61572 ), occ = 0.722, uiso = 0.046), Atom 'N'(coords = ( -0.00029, 0.40289, 0.20173 ), occ = 0.838, uiso = 0.045), Atom 'N'(coords = ( 0.22035, 0.76241, 0.99319 ), occ = 1.190, uiso = 0.071), Atom 'N'(coords = ( 0.13780, 0.43621, 0.69779 ), occ = 0.790, uiso = 0.063), Atom 'N'(coords = ( 0.08999, 0.62068, 0.42895 ), occ = 0.509, uiso = 0.018), Atom 'N'(coords = ( 0.18969, 0.63574, 0.51692 ), occ = 0.995, uiso = 0.067), Atom 'N'(coords = ( 0.09666, 0.35509, 0.43011 ), occ = 1.574, uiso = 0.098), Atom 'N'(coords = ( 0.15032, 0.54227, 0.39009 ), occ = 0.845, uiso = 0.044), Atom 'N'(coords = ( 0.21295, 0.60182, 0.74016 ), occ = 0.665, uiso = 0.024), Atom 'N'(coords = ( 0.31001, 0.65086, 0.41329 ), occ = 0.510, uiso = 0.022), Atom 'N'(coords = ( 0.06907, 0.59015, 0.66793 ), occ = 0.712, uiso = 0.043), Atom 'N'(coords = ( 0.14206, 0.78012, 0.97874 ), occ = 0.766, uiso = 0.064), Atom 'N'(coords = ( 0.20939, 0.58804, 0.69278 ), occ = 0.567, uiso = 0.025), Atom 'N'(coords = ( 0.01180, 0.34306, 0.49905 ), occ = 1.113, uiso = 0.075), Atom 'N'(coords = ( 0.15826, 0.40262, 0.67448 ), occ = 1.172, uiso = 0.076), Atom 'N'(coords = ( 0.21812, 0.74886, 0.96861 ), occ = 0.636, uiso = 0.047), Atom 'N'(coords = ( 0.21801, 0.64763, 0.78118 ), occ = 0.970, uiso = 0.050), Atom 'N'(coords = ( 0.18802, 0.74855, 0.90001 ), occ = 1.194, uiso = 0.079), Atom 'N'(coords = ( 0.20760, 0.52932, 0.50651 ), occ = 0.549, uiso = 0.019), Atom 'N'(coords = ( 0.17330, 0.65455, 0.93234 ), occ = 0.586, uiso = 0.047), Atom 'N'(coords = ( 0.26002, 0.72124, 0.93426 ), occ = 0.704, uiso = 0.038), Atom 'N'(coords = ( 0.18941, 0.40910, 0.61017 ), occ = 1.086, uiso = 0.058), Atom 'N'(coords = ( 0.02051, 0.33521, 0.39859 ), occ = 1.021, uiso = 0.059), Atom 'N'(coords = ( 0.13664, 0.62943, 0.45938 ), occ = 0.888, uiso = 0.050), Atom 'N'(coords = ( 0.28290, 0.65978, 0.36504 ), occ = 0.999, uiso = 0.054), Atom 'N'(coords = ( 0.24392, 0.51524, 0.61693 ), occ = 1.028, uiso = 0.074), Atom 'N'(coords = ( 0.14503, 0.69481, 0.89310 ), occ = 1.155, uiso = 0.078), Atom 'N'(coords = ( 0.20632, 0.64506, 0.46837 ), occ = 0.869, uiso = 0.041), Atom 'N'(coords = ( 0.07132, 0.41724, 0.43765 ), occ = 0.660, uiso = 0.036), Atom 'N'(coords = ( 0.00158, 0.58005, 0.39835 ), occ = 0.970, uiso = 0.076), Atom 'N'(coords = ( 0.28655, 0.61059, 0.48162 ), occ = 0.762, uiso = 0.034), Atom 'N'(coords = ( 0.04818, 0.36245, 0.46121 ), occ = 0.923, uiso = 0.081), Atom 'N'(coords = ( 0.16174, 0.53109, 0.95482 ), occ = 0.294, uiso = 0.012), Atom 'N'(coords = ( 0.17704, 0.49394, 0.68343 ), occ = 0.436, uiso = 0.028), Atom 'N'(coords = ( 0.18494, 0.52755, 0.67582 ), occ = 0.906, uiso = 0.063), Atom 'N'(coords = ( 0.06294, 0.53035, 0.07207 ), occ = 0.795, uiso = 0.048), Atom 'N'(coords = ( 0.11197, 0.54018, 0.16497 ), occ = 0.791, uiso = 0.052), Atom 'N'(coords = ( 0.01163, 0.57898, 0.93927 ), occ = 0.469, uiso = 0.011), Atom 'N'(coords = ( 0.23021, 0.65795, 0.44641 ), occ = 0.455, uiso = 0.009), Atom 'N'(coords = ( 0.25430, 0.71992, 0.90666 ), occ = 0.551, uiso = 0.034), Atom 'N'(coords = ( 0.06889, 0.56080, 0.20269 ), occ = 1.063, uiso = 0.064), Atom 'N'(coords = ( 0.16267, 0.43170, 0.38978 ), occ = 0.874, uiso = 0.081), Atom 'N'(coords = ( 0.11738, 0.51152, 0.62193 ), occ = 0.373, uiso = 0.001), Atom 'N'(coords = ( 0.14380, 0.75609, 0.93691 ), occ = 1.038, uiso = 0.077), Atom 'N'(coords = ( 0.16187, 0.55185, 0.06649 ), occ = 0.859, uiso = 0.061), Atom 'N'(coords = ( 0.21804, 0.65211, 0.49516 ), occ = 0.668, uiso = 0.040), Atom 'N'(coords = ( 0.03492, 0.51860, 0.23905 ), occ = 0.126, uiso = 0.037), Atom 'N'(coords = ( 0.03836, 0.56655, 0.24968 ), occ = 0.552, uiso = 0.040), Atom 'N'(coords = ( 0.19306, 0.55023, 0.70162 ), occ = 0.710, uiso = 0.054), Atom 'N'(coords = ( 0.31193, 0.64955, 0.19058 ), occ = 0.776, uiso = 0.039), Atom 'N'(coords = ( 0.14414, 0.41948, 0.67309 ), occ = 0.370, uiso = 0.009), Atom 'N'(coords = ( 0.17183, 0.77721, 0.98932 ), occ = 0.500, uiso = 0.037), Atom 'N'(coords = ( 0.04638, 0.46042, 0.67123 ), occ = 0.710, uiso = 0.046), Atom 'N'(coords = ( 0.24835, 0.57685, 0.10504 ), occ = 1.058, uiso = 0.073)) == {#}: AtomSet(Atom 'S'(coords = ( 0.90750, 0.39990, 0.35130 ), occ = 3.720, uiso = 0.068), Atom 'S'(coords = ( 0.57180, 0.52130, 0.48640 ), occ = 0.930, uiso = 0.082), Atom 'N'(coords = ( 0.08920, 0.53630, 0.28850 ), occ = 2.450, uiso = 0.055), Atom 'N'(coords = ( 0.04380, 0.53590, 0.37820 ), occ = 0.810, uiso = 0.028), Atom 'N'(coords = ( 0.04130, 0.39440, 0.23910 ), occ = 0.580, uiso = 0.036), Atom 'N'(coords = ( 0.24890, 0.52680, 0.36760 ), occ = 1.710, uiso = 0.070), Atom 'N'(coords = ( 0.26890, 0.65350, 0.51440 ), occ = 1.140, uiso = 0.046), Atom 'N'(coords = ( 0.20160, 0.48690, 0.68310 ), occ = 1.410, uiso = 0.066), Atom 'N'(coords = ( 0.22030, 0.59100, 0.42790 ), occ = 1.240, uiso = 0.052), Atom 'N'(coords = ( 0.11370, 0.53080, 0.09290 ), occ = 0.990, uiso = 0.057), Atom 'N'(coords = ( 0.26020, 0.64770, 0.18330 ), occ = 0.730, uiso = 0.020), Atom 'N'(coords = ( 0.26100, 0.67470, 0.45190 ), occ = 1.400, uiso = 0.066), Atom 'N'(coords = ( 0.12840, 0.56520, 0.68380 ), occ = 1.580, uiso = 0.087), Atom 'N'(coords = ( 0.16010, 0.56790, 0.47500 ), occ = 0.830, uiso = 0.022), Atom 'N'(coords = ( 0.07410, 0.51920, 0.40420 ), occ = 1.400, uiso = 0.062), Atom 'N'(coords = ( 0.23030, 0.60390, 0.49200 ), occ = 1.040, uiso = 0.048), Atom 'N'(coords = ( 0.15650, 0.52800, 0.66210 ), occ = 1.050, uiso = 0.054), Atom 'N'(coords = ( 0.08170, 0.46030, 0.36100 ), occ = 1.290, uiso = 0.066), Atom 'N'(coords = ( 0.01410, 0.50600, 0.26070 ), occ = 1.580, uiso = 0.088), Atom 'N'(coords = ( 0.04930, 0.47940, 0.34270 ), occ = 1.720, uiso = 0.095), Atom 'N'(coords = ( -0.00420, 0.44810, 0.28090 ), occ = 0.470, uiso = 0.030), Atom 'N'(coords = ( 0.16040, 0.55190, 0.41920 ), occ = 0.930, uiso = 0.056), Atom 'N'(coords = ( 0.01530, 0.53450, 0.43750 ), occ = 1.420, uiso = 0.071), Atom 'N'(coords = ( 0.09820, 0.48830, 0.70890 ), occ = 1.790, uiso = 0.108), Atom 'N'(coords = ( 0.16410, 0.50160, 0.62370 ), occ = 1.510, uiso = 0.070), Atom 'N'(coords = ( 0.17900, 0.54260, 0.37270 ), occ = 0.900, uiso = 0.059), Atom 'N'(coords = ( 0.01120, 0.52860, 0.24440 ), occ = 0.450, uiso = 0.009), Atom 'N'(coords = ( 0.31770, 0.64240, 0.44110 ), occ = 0.630, uiso = 0.024), Atom 'N'(coords = ( 0.04660, 0.39260, 0.45910 ), occ = 0.720, uiso = 0.042), Atom 'N'(coords = ( 0.13210, 0.55280, 0.43340 ), occ = 1.080, uiso = 0.051), Atom 'N'(coords = ( 0.02890, 0.44290, 0.38290 ), occ = 1.740, uiso = 0.108), Atom 'N'(coords = ( 0.22600, 0.53610, 0.85040 ), occ = 0.850, uiso = 0.040), Atom 'N'(coords = ( 0.08860, 0.43640, 0.28730 ), occ = 0.360, uiso = 0.001), Atom 'N'(coords = ( 0.31080, 0.62750, 0.79440 ), occ = 1.070, uiso = 0.046), Atom 'N'(coords = ( 0.00910, 0.36880, 0.23140 ), occ = 0.640, uiso = 0.036), Atom 'N'(coords = ( 0.27970, 0.62390, 0.85480 ), occ = 0.890, uiso = 0.040), Atom 'N'(coords = ( 0.08290, 0.44820, 0.64460 ), occ = 1.490, uiso = 0.081), Atom 'N'(coords = ( 0.00400, 0.55700, 0.99250 ), occ = 0.800, uiso = 0.042), Atom 'N'(coords = ( 0.12490, 0.60580, 0.39050 ), occ = 1.470, uiso = 0.079), Atom 'N'(coords = ( 0.06050, 0.44010, 0.29180 ), occ = 0.860, uiso = 0.051), Atom 'N'(coords = ( 0.01310, 0.48490, 0.40450 ), occ = 0.710, uiso = 0.044), Atom 'N'(coords = ( 0.06160, 0.37500, 0.19760 ), occ = 0.850, uiso = 0.057), Atom 'N'(coords = ( 0.03530, 0.63190, -0.00200 ), occ = 1.270, uiso = 0.093), Atom 'N'(coords = ( 0.09030, 0.50110, 0.64110 ), occ = 1.020, uiso = 0.074), Atom 'N'(coords = ( 0.27560, 0.56760, 0.82750 ), occ = 0.730, uiso = 0.031), Atom 'N'(coords = ( 0.06550, 0.47590, 0.12560 ), occ = 1.230, uiso = 0.078), Atom 'N'(coords = ( 0.30360, 0.68830, 0.82630 ), occ = 1.810, uiso = 0.077), Atom 'N'(coords = ( 0.14530, 0.47140, 0.69360 ), occ = 0.960, uiso = 0.064), Atom 'N'(coords = ( 0.02460, 0.30680, 0.21960 ), occ = 1.440, uiso = 0.093), Atom 'N'(coords = ( 0.12670, 0.54630, 0.61100 ), occ = 1.110, uiso = 0.078), Atom 'N'(coords = ( 0.00870, 0.57420, 0.62810 ), occ = 0.590, uiso = 0.046), Atom 'N'(coords = ( 0.26740, 0.67770, 0.31490 ), occ = 1.430, uiso = 0.106), Atom 'N'(coords = ( 0.28580, 0.62070, 0.45630 ), occ = 1.040, uiso = 0.053), Atom 'N'(coords = ( 0.19020, 0.72460, 0.96000 ), occ = 1.170, uiso = 0.087), Atom 'N'(coords = ( 0.02200, 0.57520, 0.16160 ), occ = 1.250, uiso = 0.101), Atom 'N'(coords = ( 0.05880, 0.57860, 0.20060 ), occ = 0.370, uiso = 0.003), Atom 'N'(coords = ( 0.18950, 0.61480, 0.41600 ), occ = 0.960, uiso = 0.045), Atom 'N'(coords = ( 0.23210, 0.47790, 0.61570 ), occ = 0.720, uiso = 0.046), Atom 'N'(coords = ( -0.00030, 0.40290, 0.20170 ), occ = 0.840, uiso = 0.045), Atom 'N'(coords = ( 0.22040, 0.76240, 0.99320 ), occ = 1.190, uiso = 0.071), Atom 'N'(coords = ( 0.13780, 0.43620, 0.69780 ), occ = 0.790, uiso = 0.063), Atom 'N'(coords = ( 0.09000, 0.62070, 0.42890 ), occ = 0.510, uiso = 0.018), Atom 'N'(coords = ( 0.18970, 0.63570, 0.51690 ), occ = 0.990, uiso = 0.067), Atom 'N'(coords = ( 0.09670, 0.35510, 0.43010 ), occ = 1.570, uiso = 0.098), Atom 'N'(coords = ( 0.15030, 0.54230, 0.39010 ), occ = 0.850, uiso = 0.044), Atom 'N'(coords = ( 0.21300, 0.60180, 0.74020 ), occ = 0.670, uiso = 0.024), Atom 'N'(coords = ( 0.31000, 0.65090, 0.41330 ), occ = 0.510, uiso = 0.022), Atom 'N'(coords = ( 0.06910, 0.59020, 0.66790 ), occ = 0.710, uiso = 0.043), Atom 'N'(coords = ( 0.14210, 0.78010, 0.97870 ), occ = 0.770, uiso = 0.064), Atom 'N'(coords = ( 0.20940, 0.58800, 0.69280 ), occ = 0.570, uiso = 0.025), Atom 'N'(coords = ( 0.01180, 0.34310, 0.49910 ), occ = 1.110, uiso = 0.075), Atom 'N'(coords = ( 0.15830, 0.40260, 0.67450 ), occ = 1.170, uiso = 0.076), Atom 'N'(coords = ( 0.21810, 0.74890, 0.96860 ), occ = 0.640, uiso = 0.047), Atom 'N'(coords = ( 0.21800, 0.64760, 0.78120 ), occ = 0.970, uiso = 0.050), Atom 'N'(coords = ( 0.18800, 0.74860, 0.90000 ), occ = 1.190, uiso = 0.079), Atom 'N'(coords = ( 0.20760, 0.52930, 0.50650 ), occ = 0.550, uiso = 0.019), Atom 'N'(coords = ( 0.17330, 0.65460, 0.93230 ), occ = 0.590, uiso = 0.047), Atom 'N'(coords = ( 0.26000, 0.72120, 0.93430 ), occ = 0.700, uiso = 0.038), Atom 'N'(coords = ( 0.18940, 0.40910, 0.61020 ), occ = 1.090, uiso = 0.058), Atom 'N'(coords = ( 0.02050, 0.33520, 0.39860 ), occ = 1.020, uiso = 0.059), Atom 'N'(coords = ( 0.13660, 0.62940, 0.45940 ), occ = 0.890, uiso = 0.050), Atom 'N'(coords = ( 0.28290, 0.65980, 0.36500 ), occ = 1.000, uiso = 0.054), Atom 'N'(coords = ( 0.24390, 0.51520, 0.61690 ), occ = 1.030, uiso = 0.074), Atom 'N'(coords = ( 0.14500, 0.69480, 0.89310 ), occ = 1.150, uiso = 0.078), Atom 'N'(coords = ( 0.20630, 0.64510, 0.46840 ), occ = 0.870, uiso = 0.041), Atom 'N'(coords = ( 0.07130, 0.41720, 0.43760 ), occ = 0.660, uiso = 0.036), Atom 'N'(coords = ( 0.00160, 0.58010, 0.39830 ), occ = 0.970, uiso = 0.076), Atom 'N'(coords = ( 0.28660, 0.61060, 0.48160 ), occ = 0.760, uiso = 0.034), Atom 'N'(coords = ( 0.04820, 0.36250, 0.46120 ), occ = 0.920, uiso = 0.081), Atom 'N'(coords = ( 0.16170, 0.53110, 0.95480 ), occ = 0.290, uiso = 0.013), Atom 'N'(coords = ( 0.17700, 0.49390, 0.68340 ), occ = 0.440, uiso = 0.028), Atom 'N'(coords = ( 0.18490, 0.52750, 0.67580 ), occ = 0.910, uiso = 0.063), Atom 'N'(coords = ( 0.06290, 0.53030, 0.07210 ), occ = 0.800, uiso = 0.048), Atom 'N'(coords = ( 0.11200, 0.54020, 0.16500 ), occ = 0.790, uiso = 0.052), Atom 'N'(coords = ( 0.01160, 0.57900, 0.93930 ), occ = 0.470, uiso = 0.011), Atom 'N'(coords = ( 0.23020, 0.65790, 0.44640 ), occ = 0.450, uiso = 0.009), Atom 'N'(coords = ( 0.25430, 0.71990, 0.90670 ), occ = 0.550, uiso = 0.034), Atom 'N'(coords = ( 0.06890, 0.56080, 0.20270 ), occ = 1.060, uiso = 0.064), Atom 'N'(coords = ( 0.16270, 0.43170, 0.38980 ), occ = 0.870, uiso = 0.081), Atom 'N'(coords = ( 0.11740, 0.51150, 0.62190 ), occ = 0.370, uiso = 0.001), Atom 'N'(coords = ( 0.14380, 0.75610, 0.93690 ), occ = 1.040, uiso = 0.077), Atom 'N'(coords = ( 0.16190, 0.55190, 0.06650 ), occ = 0.860, uiso = 0.061), Atom 'N'(coords = ( 0.21800, 0.65210, 0.49520 ), occ = 0.670, uiso = 0.040), Atom 'N'(coords = ( 0.03490, 0.51860, 0.23910 ), occ = 0.130, uiso = 0.037), Atom 'N'(coords = ( 0.03840, 0.56660, 0.24970 ), occ = 0.550, uiso = 0.040), Atom 'N'(coords = ( 0.19310, 0.55020, 0.70160 ), occ = 0.710, uiso = 0.054), Atom 'N'(coords = ( 0.31190, 0.64960, 0.19060 ), occ = 0.780, uiso = 0.039), Atom 'N'(coords = ( 0.14410, 0.41950, 0.67310 ), occ = 0.370, uiso = 0.009), Atom 'N'(coords = ( 0.17180, 0.77720, 0.98930 ), occ = 0.500, uiso = 0.037), Atom 'N'(coords = ( 0.04640, 0.46040, 0.67120 ), occ = 0.710, uiso = 0.046), Atom 'N'(coords = ( 0.24830, 0.57680, 0.10500 ), occ = 1.060, uiso = 0.073)) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 4, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK ===================================== Test 83: tstl_fast_beta_blip - python ===================================== ============ Comparisons: ============ auto_pak_rnp_function: ---------------------- Result: SOLUTION_SCORES {*}: List( [ LLGScore(value = 1052.48) ] ) == {#}: List( [ LLGScore(value = 1053.05) ] ) EQUAL vrms_refinement: ---------------- Result: VRMS_ENSEMBLE {*}: List( [ List( [ Text(value = beta), Text(value = blip) ] ) ] ) == {#}: List( [ List( [ Text(value = beta), Text(value = blip) ] ) ] ) EQUAL Result: VRMS_RMS {*}: List( [ List( [ List( [ VRMS(value = 0.687) ] ), List( [ VRMS(value = 0.826) ] ) ] ) ] ) != {#}: List( [ List( [ List( [ VRMS(value = 0.701) ] ), List( [ VRMS(value = 0.879) ] ) ] ) ] ) DIFFER symmetry_information: --------------------- Result: UNIT_CELL {*}: List( [ CellAxis(value = 75.110), CellAxis(value = 75.110), CellAxis(value = 133.310), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 120.00) ] ) == {#}: List( [ CellAxis(value = 75.110), CellAxis(value = 75.110), CellAxis(value = 133.310), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 120.00) ] ) EQUAL solutions: ---------- Result: SOLUTION_ANNOTATIONS {*}: List( [ Text(value = RFZ=5.8 TFZ=12.4 PAK=0 LLG=180 TFZ==15.3 RFZ=5.4 TFZ=22.5 PAK=0 LLG=833 TFZ==26.6 LLG=1052 TFZ==30.1 PAK=0 LLG=1052 TFZ==30.1) ] ) != {#}: List( [ Text(value = RFZ=5.8 TFZ=12.4 PAK=0 LLG=180 TFZ==15.3 RFZ=5.4 TFZ=22.5 PAK=0 LLG=833 TFZ==26.6 LLG=1053 TFZ==30.1 PAK=0 LLG=1053 TFZ==30.2) ] ) DIFFER Result: SOLUTION_COUNT {*}: Integer(value = 1) == {#}: Integer(value = 1) EQUAL Result: BFACTOR {*}: List( [ List( [ Bfactor(value = 5.014), Bfactor(value = 10.121) ] ) ] ) == {#}: List( [ List( [ Bfactor(value = 4.764), Bfactor(value = 7.293) ] ) ] ) EQUAL Result: SOLUTIONS {*}: List( [ Solution(Molecule(space_group = 'P 32 2 1', ensemble = beta, rotation = ( 200.78, 41.31, 183.92 ), translation = ( -0.49580, -0.15811, -0.28094 )), Molecule(space_group = 'P 32 2 1', ensemble = blip, rotation = ( 43.91, 81.03, 117.29 ), translation = ( -0.12382, 0.29339, -0.09236 ))) ] ) == {#}: List( [ Solution(Molecule(space_group = 'P 32 2 1', ensemble = beta, rotation = ( 200.92, 41.27, 183.88 ), translation = ( -0.49562, -0.15804, -0.28096 )), Molecule(space_group = 'P 32 2 1', ensemble = blip, rotation = ( 43.82, 80.93, 117.27 ), translation = ( -0.12349, 0.29361, -0.09239 ))) ] ) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 8, failures: 2, unknowns: 0, disabled: 0 sections, 0 tests ERROR: incorrect results ===================================== Test 84: tstl_fast_beta_blip - script ===================================== ============ Comparisons: ============ auto_pak_rnp_function: ---------------------- Result: SOLUTION_SCORES {*}: List( [ LLGScore(value = 1052.48) ] ) == {#}: List( [ LLGScore(value = 1053.10) ] ) EQUAL symmetry_information: --------------------- Result: UNIT_CELL {*}: List( [ CellAxis(value = 75.110), CellAxis(value = 75.110), CellAxis(value = 133.310), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 120.00) ] ) == {#}: List( [ CellAxis(value = 75.110), CellAxis(value = 75.110), CellAxis(value = 133.310), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 120.00) ] ) EQUAL solutions: ---------- Result: SOLUTION_ANNOTATIONS {*}: List( [ Text(value = RFZ=5.8 TFZ=12.4 PAK=0 LLG=180 TFZ==15.3 RFZ=5.4 TFZ=22.5 PAK=0 LLG=833 TFZ==26.6 LLG=1052 TFZ==30.1 PAK=0 LLG=1052 TFZ==30.1) ] ) != {#}: List( [ Text(value = RFZ=5.8 TFZ=12.4 PAK=0 LLG=180 TFZ==15.3 RFZ=5.4 TFZ=22.5 PAK=0 LLG=833 TFZ==26.6 LLG=1053 TFZ==30.1 PAK=0 LLG=1053 TFZ==30.2) ] ) DIFFER Result: SOLUTION_COUNT {*}: Integer(value = 1) == {#}: Integer(value = 1) EQUAL Result: BFACTOR {*}: List( [ List( [ Bfactor(value = 5.014), Bfactor(value = 10.121) ] ) ] ) == {#}: List( [ List( [ Bfactor(value = 4.764), Bfactor(value = 7.293) ] ) ] ) EQUAL Result: SOLUTIONS {*}: List( [ Solution(Molecule(space_group = 'P 32 2 1', ensemble = beta, rotation = ( 200.78, 41.31, 183.92 ), translation = ( -0.49580, -0.15811, -0.28094 )), Molecule(space_group = 'P 32 2 1', ensemble = blip, rotation = ( 43.91, 81.03, 117.29 ), translation = ( -0.12382, 0.29339, -0.09236 ))) ] ) == {#}: List( [ Solution(Molecule(space_group = 'P 32 2 1', ensemble = beta, rotation = ( 200.92, 41.27, 183.88 ), translation = ( -0.49562, -0.15804, -0.28096 )), Molecule(space_group = 'P 32 2 1', ensemble = blip, rotation = ( 43.82, 80.93, 117.27 ), translation = ( -0.12349, 0.29361, -0.09239 ))) ] ) EQUAL vrms_refinement: ---------------- Result: VRMS_RMS {*}: List( [ List( [ List( [ VRMS(value = 0.687) ] ), List( [ VRMS(value = 0.826) ] ) ] ) ] ) != {#}: List( [ List( [ List( [ VRMS(value = 0.700) ] ), List( [ VRMS(value = 0.881) ] ) ] ) ] ) DIFFER Result: VRMS_ENSEMBLE {*}: List( [ List( [ Text(value = beta), Text(value = blip) ] ) ] ) == {#}: List( [ List( [ Text(value = beta), Text(value = blip) ] ) ] ) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 8, failures: 2, unknowns: 0, disabled: 0 sections, 0 tests ERROR: incorrect results ============================ Test 85: tstb_ep_p9 - python ============================ ============ Comparisons: ============ sad_specific_statistics: ------------------------ Result: F_PRIME {*}: List( [ ScatteringFactor(value = -6.00) ] ) == {#}: List( [ ScatteringFactor(value = -6.00) ] ) EQUAL Result: F_ELEM {*}: List( [ Text(value = SE) ] ) == {#}: List( [ Text(value = SE) ] ) EQUAL Result: F_DOUBLEPRIME {*}: List( [ ScatteringFactor(value = 4.84) ] ) == {#}: List( [ ScatteringFactor(value = 4.84) ] ) EQUAL ep_dataset_statistics: ---------------------- Result: MILLER_SIZE {*}: Integer(value = 4339) == {#}: Integer(value = 4339) EQUAL ep_phasing_statistics: ---------------------- Result: LLG {*}: SAD_LLG(value = -1025.3) == {#}: SAD_LLG(value = -1025.3) EQUAL Result: ATOMS_COUNT {*}: Integer(value = 4) == {#}: Integer(value = 4) EQUAL Result: ATOMS {*}: AtomSet(Atom 'SE'(coords = ( -0.61286, 0.32007, 0.98731 ), occ = 1.479, uiso = 0.272), Atom 'SE'(coords = ( -0.70664, -0.16452, 1.08018 ), occ = 1.320, uiso = 0.321), Atom 'SE'(coords = ( -0.26213, 0.18533, 1.01649 ), occ = 1.281, uiso = 0.260), Atom 'SE'(coords = ( -0.02820, -0.75729, -0.10011 ), occ = 0.234, uiso = 0.187)) == {#}: AtomSet(Atom 'SE'(coords = ( -0.61286, 0.32007, 0.98731 ), occ = 1.479, uiso = 0.272), Atom 'SE'(coords = ( -0.70664, -0.16452, 1.08018 ), occ = 1.320, uiso = 0.321), Atom 'SE'(coords = ( -0.26213, 0.18533, 1.01649 ), occ = 1.281, uiso = 0.260), Atom 'SE'(coords = ( -0.02820, -0.75729, -0.10011 ), occ = 0.234, uiso = 0.187)) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK ============================ Test 86: tstb_ep_p9 - script ============================ ============ Comparisons: ============ sad_specific_statistics: ------------------------ Result: F_PRIME {*}: List( [ ScatteringFactor(value = -6.00) ] ) == {#}: List( [ ScatteringFactor(value = -6.00) ] ) EQUAL Result: F_ELEM {*}: List( [ Text(value = SE) ] ) == {#}: List( [ Text(value = SE) ] ) EQUAL Result: F_DOUBLEPRIME {*}: List( [ ScatteringFactor(value = 4.84) ] ) == {#}: List( [ ScatteringFactor(value = 4.84) ] ) EQUAL ep_dataset_statistics: ---------------------- Result: MILLER_SIZE {*}: Integer(value = 4339) == {#}: Integer(value = 4339) EQUAL ep_phasing_statistics: ---------------------- Result: LLG {*}: SAD_LLG(value = -1025.3) == {#}: SAD_LLG(value = -1025.2) EQUAL Result: ATOMS_COUNT {*}: Integer(value = 4) == {#}: Integer(value = 4) EQUAL Result: ATOMS {*}: AtomSet(Atom 'SE'(coords = ( -0.61286, 0.32007, 0.98731 ), occ = 1.479, uiso = 0.272), Atom 'SE'(coords = ( -0.70664, -0.16452, 1.08018 ), occ = 1.320, uiso = 0.321), Atom 'SE'(coords = ( -0.26213, 0.18533, 1.01649 ), occ = 1.281, uiso = 0.260), Atom 'SE'(coords = ( -0.02820, -0.75729, -0.10011 ), occ = 0.234, uiso = 0.187)) == {#}: AtomSet(Atom 'SE'(coords = ( 0.61290, -0.32010, -0.98730 ), occ = 1.480, uiso = 0.272), Atom 'SE'(coords = ( 0.70660, 0.16450, -1.08020 ), occ = 1.320, uiso = 0.321), Atom 'SE'(coords = ( 0.26210, -0.18530, -1.01650 ), occ = 1.280, uiso = 0.260), Atom 'SE'(coords = ( 0.02820, 0.75730, 0.10010 ), occ = 0.230, uiso = 0.187)) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK ====================================== Test 87: tst_rnp_no_bref_toxd - python ====================================== ============ Comparisons: ============ auto_pak_rnp_function: ---------------------- Result: SOLUTION_SCORES {*}: List( [ LLGScore(value = 62.16) ] ) == {#}: List( [ LLGScore(value = 62.16) ] ) EQUAL vrms_refinement: ---------------- Result: VRMS_ENSEMBLE {*}: List( [ List( [ Text(value = toxd) ] ) ] ) == {#}: List( [ List( [ Text(value = toxd) ] ) ] ) EQUAL Result: VRMS_RMS {*}: List( [ List( [ List( [ VRMS(value = 1.194), VRMS(value = 1.179) ] ) ] ) ] ) == {#}: List( [ List( [ List( [ VRMS(value = 1.194), VRMS(value = 1.179) ] ) ] ) ] ) EQUAL symmetry_information: --------------------- Result: UNIT_CELL {*}: List( [ CellAxis(value = 73.582), CellAxis(value = 38.733), CellAxis(value = 23.189), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) == {#}: List( [ CellAxis(value = 73.582), CellAxis(value = 38.733), CellAxis(value = 23.189), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) EQUAL solutions: ---------- Result: SOLUTION_ANNOTATIONS {*}: List( [ Text(value = RFZ=3.7 TFZ=8.1 LLG=62 TFZ==8.2) ] ) == {#}: List( [ Text(value = RFZ=3.7 TFZ=8.1 LLG=62 TFZ==8.2) ] ) EQUAL Result: SOLUTION_COUNT {*}: Integer(value = 1) == {#}: Integer(value = 1) EQUAL Result: BFACTOR {*}: List( [ List( [ Bfactor(value = 0.000) ] ) ] ) == {#}: List( [ List( [ Bfactor(value = 0.000) ] ) ] ) EQUAL Result: SOLUTIONS {*}: List( [ Solution(Molecule(space_group = 'P 21 21 21', ensemble = toxd, rotation = ( 142.69, 22.45, 202.57 ), translation = ( 0.88160, 0.19857, 0.92893 ))) ] ) == {#}: List( [ Solution(Molecule(space_group = 'P 21 21 21', ensemble = toxd, rotation = ( 142.69, 22.45, 202.57 ), translation = ( 0.88160, 0.19857, 0.92893 ))) ] ) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK ====================================== Test 88: tst_rnp_no_bref_toxd - script ====================================== ============ Comparisons: ============ auto_pak_rnp_function: ---------------------- Result: SOLUTION_SCORES {*}: List( [ LLGScore(value = 62.16) ] ) == {#}: List( [ LLGScore(value = 62.20) ] ) EQUAL symmetry_information: --------------------- Result: UNIT_CELL {*}: List( [ CellAxis(value = 73.582), CellAxis(value = 38.733), CellAxis(value = 23.189), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) == {#}: List( [ CellAxis(value = 73.580), CellAxis(value = 38.730), CellAxis(value = 23.190), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) EQUAL solutions: ---------- Result: SOLUTION_ANNOTATIONS {*}: List( [ Text(value = RFZ=3.7 TFZ=8.1 LLG=62 TFZ==8.2) ] ) == {#}: List( [ Text(value = RFZ=3.7 TFZ=8.1 LLG=62 TFZ==8.2) ] ) EQUAL Result: SOLUTION_COUNT {*}: Integer(value = 1) == {#}: Integer(value = 1) EQUAL Result: BFACTOR {*}: List( [ List( [ Bfactor(value = 0.000) ] ) ] ) == {#}: List( [ List( [ Bfactor(value = 0.000) ] ) ] ) EQUAL Result: SOLUTIONS {*}: List( [ Solution(Molecule(space_group = 'P 21 21 21', ensemble = toxd, rotation = ( 142.69, 22.45, 202.57 ), translation = ( 0.88160, 0.19857, 0.92893 ))) ] ) == {#}: List( [ Solution(Molecule(space_group = 'P 21 21 21', ensemble = toxd, rotation = ( 142.69, 22.45, 202.57 ), translation = ( 0.88160, 0.19857, 0.92893 ))) ] ) EQUAL vrms_refinement: ---------------- Result: VRMS_RMS {*}: List( [ List( [ List( [ VRMS(value = 1.194), VRMS(value = 1.179) ] ) ] ) ] ) == {#}: List( [ List( [ List( [ VRMS(value = 1.197), VRMS(value = 1.180) ] ) ] ) ] ) EQUAL Result: VRMS_ENSEMBLE {*}: List( [ List( [ Text(value = toxd) ] ) ] ) == {#}: List( [ List( [ Text(value = toxd) ] ) ] ) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 8, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK ============================== Test 89: tst_frf_toxd - python ============================== ============ Comparisons: ============ rotation_function: ------------------ Result: SOLUTION_COUNT {*}: Integer(value = 7) == {#}: Integer(value = 7) EQUAL Result: SOLUTION_ANNOTATION {*}: Text(value = ) == {#}: Text(value = ) EQUAL Result: SOLUTIONS {*}: List( [ RotationPeak(ensemble = toxd,rotation = ( 146.01, 21.65, 198.31 )), RotationPeak(ensemble = toxd,rotation = ( 126.73, 33.62, 238.43 )), RotationPeak(ensemble = toxd,rotation = ( 133.14, 32.24, 213.46 )), RotationPeak(ensemble = toxd,rotation = ( 73.35, 41.57, 130.79 )), RotationPeak(ensemble = toxd,rotation = ( 117.43, 27.17, 228.17 )), RotationPeak(ensemble = toxd,rotation = ( 68.77, 59.35, 222.29 )), RotationPeak(ensemble = toxd,rotation = ( 110.76, 41.23, 217.22 )) ] ) == {#}: List( [ RotationPeak(ensemble = toxd,rotation = ( 146.01, 21.65, 198.31 )), RotationPeak(ensemble = toxd,rotation = ( 126.73, 33.62, 238.43 )), RotationPeak(ensemble = toxd,rotation = ( 133.14, 32.24, 213.46 )), RotationPeak(ensemble = toxd,rotation = ( 73.35, 41.57, 130.79 )), RotationPeak(ensemble = toxd,rotation = ( 117.43, 27.17, 228.17 )), RotationPeak(ensemble = toxd,rotation = ( 68.77, 59.35, 222.29 )), RotationPeak(ensemble = toxd,rotation = ( 110.76, 41.23, 217.22 )) ] ) EQUAL Result: SOLUTION_SCORES {*}: List( [ RFScore(value = 9.890), RFScore(value = 7.757), RFScore(value = 6.554), RFScore(value = 6.542), RFScore(value = 4.977), RFScore(value = 1.954), RFScore(value = 1.053) ] ) == {#}: List( [ RFScore(value = 9.890), RFScore(value = 7.757), RFScore(value = 6.554), RFScore(value = 6.542), RFScore(value = 4.977), RFScore(value = 1.954), RFScore(value = 1.053) ] ) EQUAL Result: SOLUTION_Z_SCORES {*}: List( [ ZScore(value = 3.8836), ZScore(value = 3.6734), ZScore(value = 3.5548), ZScore(value = 3.5536), ZScore(value = 3.3994), ZScore(value = 3.1014), ZScore(value = 3.0125) ] ) == {#}: List( [ ZScore(value = 3.8836), ZScore(value = 3.6734), ZScore(value = 3.5548), ZScore(value = 3.5536), ZScore(value = 3.3994), ZScore(value = 3.1014), ZScore(value = 3.0125) ] ) EQUAL symmetry_information: --------------------- Result: UNIT_CELL {*}: List( [ CellAxis(value = 73.582), CellAxis(value = 38.733), CellAxis(value = 23.189), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) == {#}: List( [ CellAxis(value = 73.582), CellAxis(value = 38.733), CellAxis(value = 23.189), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 6, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK ============================== Test 90: tst_frf_toxd - script ============================== ============ Comparisons: ============ rotation_function: ------------------ Result: SOLUTION_COUNT {*}: Integer(value = 7) == {#}: Integer(value = 7) EQUAL Result: SOLUTION_ANNOTATION {*}: Text(value = ) == {#}: Text(value = ) EQUAL Result: SOLUTIONS {*}: List( [ RotationPeak(ensemble = toxd,rotation = ( 146.01, 21.65, 198.31 )), RotationPeak(ensemble = toxd,rotation = ( 126.73, 33.62, 238.43 )), RotationPeak(ensemble = toxd,rotation = ( 133.14, 32.24, 213.46 )), RotationPeak(ensemble = toxd,rotation = ( 73.35, 41.57, 130.79 )), RotationPeak(ensemble = toxd,rotation = ( 117.43, 27.17, 228.17 )), RotationPeak(ensemble = toxd,rotation = ( 68.77, 59.35, 222.29 )), RotationPeak(ensemble = toxd,rotation = ( 110.76, 41.23, 217.22 )) ] ) == {#}: List( [ RotationPeak(ensemble = toxd,rotation = ( 146.01, 21.65, 198.31 )), RotationPeak(ensemble = toxd,rotation = ( 126.73, 33.62, 238.43 )), RotationPeak(ensemble = toxd,rotation = ( 133.14, 32.24, 213.47 )), RotationPeak(ensemble = toxd,rotation = ( 73.35, 41.57, 130.79 )), RotationPeak(ensemble = toxd,rotation = ( 117.43, 27.17, 228.17 )), RotationPeak(ensemble = toxd,rotation = ( 68.77, 59.35, 222.29 )), RotationPeak(ensemble = toxd,rotation = ( 110.76, 41.23, 217.22 )) ] ) EQUAL Result: SOLUTION_SCORES {*}: List( [ RFScore(value = 9.890), RFScore(value = 7.757), RFScore(value = 6.554), RFScore(value = 6.542), RFScore(value = 4.977), RFScore(value = 1.954), RFScore(value = 1.053) ] ) == {#}: List( [ RFScore(value = 9.890), RFScore(value = 7.760), RFScore(value = 6.550), RFScore(value = 6.540), RFScore(value = 4.980), RFScore(value = 1.950), RFScore(value = 1.050) ] ) EQUAL Result: SOLUTION_Z_SCORES {*}: List( [ ZScore(value = 3.8836), ZScore(value = 3.6734), ZScore(value = 3.5548), ZScore(value = 3.5536), ZScore(value = 3.3994), ZScore(value = 3.1014), ZScore(value = 3.0125) ] ) == {#}: List( [ ZScore(value = 3.8800), ZScore(value = 3.6700), ZScore(value = 3.5500), ZScore(value = 3.5500), ZScore(value = 3.4000), ZScore(value = 3.1000), ZScore(value = 3.0100) ] ) EQUAL symmetry_information: --------------------- Result: UNIT_CELL {*}: List( [ CellAxis(value = 73.582), CellAxis(value = 38.733), CellAxis(value = 23.189), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) == {#}: List( [ CellAxis(value = 73.580), CellAxis(value = 38.730), CellAxis(value = 23.190), CellAngle(value = 90.00), CellAngle(value = 90.00), CellAngle(value = 90.00) ] ) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 6, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK ==================================== Test 91: tst_ep_partial_iod - python ==================================== Full traceback: Traceback (most recent call last): File "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/test_runner.py", line 1048, in run_multiple_tests resfilesuffix = params.suffix File "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/test_runner.py", line 181, in run_test_and_compare resfilesuffix = resfilesuffix, File "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/test_runner.py", line 116, in execute_test resfilesuffix = resfilesuffix, File "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/test_run_engine.py", line 68, in python_safe raise RuntimeError( "Error exit from process") RuntimeError: Error exit from process ERROR: Error exit from process ==================================== Test 92: tst_ep_partial_iod - script ==================================== ============ Comparisons: ============ sad_specific_statistics: ------------------------ Result: F_PRIME {*}: List( [ ScatteringFactor(value = -0.58) ] ) == {#}: List( [ ScatteringFactor(value = -0.58) ] ) EQUAL Result: F_ELEM {*}: List( [ Text(value = I) ] ) == {#}: List( [ Text(value = I) ] ) EQUAL Result: F_DOUBLEPRIME {*}: List( [ ScatteringFactor(value = 6.84) ] ) == {#}: List( [ ScatteringFactor(value = 6.84) ] ) EQUAL ep_dataset_statistics: ---------------------- Result: MILLER_SIZE {*}: Integer(value = 10038) == {#}: Integer(value = 10038) EQUAL ep_phasing_statistics: ---------------------- Result: LLG {*}: SAD_LLG(value = -1411.0) == {#}: SAD_LLG(value = -1411.0) EQUAL Result: ATOMS_COUNT {*}: Integer(value = 17) == {#}: Integer(value = 17) EQUAL Result: ATOMS {*}: AtomSet(Atom 'I'(coords = ( 0.00647, 0.30358, 0.65021 ), occ = 0.695, uiso = 0.298), Atom 'I'(coords = ( 0.15715, 0.15715, 0.50000 ), occ = 0.647, uiso = 0.280), Atom 'I'(coords = ( 0.09206, 0.13122, 0.39663 ), occ = 0.475, uiso = 0.259), Atom 'I'(coords = ( -0.10196, 0.39101, 0.27993 ), occ = 0.277, uiso = 0.229), Atom 'I'(coords = ( -0.04009, 0.07863, -0.08073 ), occ = 0.357, uiso = 0.362), Atom 'I'(coords = ( 0.04183, 0.26094, -0.17370 ), occ = 0.416, uiso = 0.375), Atom 'I'(coords = ( 0.14866, 0.37361, 0.43286 ), occ = 0.276, uiso = 0.289), Atom 'I'(coords = ( 0.13353, 0.45935, 0.36526 ), occ = 0.374, uiso = 0.329), Atom 'I'(coords = ( -0.14293, 0.20037, 0.65600 ), occ = 0.183, uiso = 0.320), Atom 'I'(coords = ( -0.14746, 0.13838, -0.13291 ), occ = 0.148, uiso = 0.276), Atom 'I'(coords = ( -0.12024, 0.24446, 0.41384 ), occ = 0.140, uiso = 0.228), Atom 'I'(coords = ( -0.04238, 0.30684, -0.01719 ), occ = 0.159, uiso = 0.320), Atom 'I'(coords = ( 0.13115, 0.16942, 0.15366 ), occ = 0.102, uiso = 0.234), Atom 'I'(coords = ( 0.03658, 0.38795, 0.72499 ), occ = 0.123, uiso = 0.298), Atom 'I'(coords = ( 0.06891, 0.17172, -0.01956 ), occ = 0.111, uiso = 0.264), Atom 'I'(coords = ( 0.03442, 0.47654, 0.53419 ), occ = 0.127, uiso = 0.322), Atom 'I'(coords = ( 0.07260, 0.11641, 0.06771 ), occ = 0.096, uiso = 0.251)) == {#}: AtomSet(Atom 'I'(coords = ( 0.00650, 0.30360, 0.65020 ), occ = 0.690, uiso = 0.298), Atom 'I'(coords = ( 0.15710, 0.15710, 0.50000 ), occ = 0.650, uiso = 0.280), Atom 'I'(coords = ( 0.09210, 0.13120, 0.39660 ), occ = 0.470, uiso = 0.259), Atom 'I'(coords = ( -0.10200, 0.39100, 0.27990 ), occ = 0.280, uiso = 0.229), Atom 'I'(coords = ( -0.04010, 0.07860, -0.08070 ), occ = 0.360, uiso = 0.362), Atom 'I'(coords = ( 0.04180, 0.26090, -0.17370 ), occ = 0.420, uiso = 0.375), Atom 'I'(coords = ( 0.14870, 0.37360, 0.43290 ), occ = 0.280, uiso = 0.289), Atom 'I'(coords = ( 0.13350, 0.45930, 0.36530 ), occ = 0.370, uiso = 0.329), Atom 'I'(coords = ( -0.14290, 0.20040, 0.65600 ), occ = 0.180, uiso = 0.320), Atom 'I'(coords = ( -0.14750, 0.13840, -0.13290 ), occ = 0.150, uiso = 0.276), Atom 'I'(coords = ( -0.12020, 0.24450, 0.41380 ), occ = 0.140, uiso = 0.228), Atom 'I'(coords = ( -0.04240, 0.30680, -0.01720 ), occ = 0.160, uiso = 0.320), Atom 'I'(coords = ( 0.13120, 0.16940, 0.15370 ), occ = 0.100, uiso = 0.234), Atom 'I'(coords = ( 0.03660, 0.38800, 0.72500 ), occ = 0.120, uiso = 0.298), Atom 'I'(coords = ( 0.06890, 0.17170, -0.01960 ), occ = 0.110, uiso = 0.264), Atom 'I'(coords = ( 0.03440, 0.47650, 0.53420 ), occ = 0.130, uiso = 0.322), Atom 'I'(coords = ( 0.07260, 0.11640, 0.06770 ), occ = 0.100, uiso = 0.251)) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK ================================ Test 93: tstb_ep_apt_br - python ================================ ============ Comparisons: ============ sad_specific_statistics: ------------------------ Result: F_PRIME {*}: List( [ ScatteringFactor(value = -7.00) ] ) == {#}: List( [ ScatteringFactor(value = -7.00) ] ) EQUAL Result: F_ELEM {*}: List( [ Text(value = BR) ] ) == {#}: List( [ Text(value = BR) ] ) EQUAL Result: F_DOUBLEPRIME {*}: List( [ ScatteringFactor(value = 3.83) ] ) == {#}: List( [ ScatteringFactor(value = 3.83) ] ) EQUAL ep_dataset_statistics: ---------------------- Result: MILLER_SIZE {*}: Integer(value = 17071) == {#}: Integer(value = 17071) EQUAL ep_phasing_statistics: ---------------------- Result: LLG {*}: SAD_LLG(value = -1785.2) == {#}: SAD_LLG(value = -1785.2) EQUAL Result: ATOMS_COUNT {*}: Integer(value = 32) == {#}: Integer(value = 32) EQUAL Result: ATOMS {*}: AtomSet(Atom 'BR'(coords = ( 0.07344, 0.00013, 0.11700 ), occ = 1.112, uiso = 0.113), Atom 'BR'(coords = ( 0.32887, 0.10107, 0.37326 ), occ = 1.049, uiso = 0.093), Atom 'BR'(coords = ( 0.04493, 0.73904, 0.33500 ), occ = 0.862, uiso = 0.130), Atom 'BR'(coords = ( 0.22629, 0.36041, 0.49863 ), occ = 0.820, uiso = 0.157), Atom 'BR'(coords = ( 0.18163, 0.68051, 0.17150 ), occ = 0.825, uiso = 0.219), Atom 'BR'(coords = ( 0.19429, 0.39204, 0.04655 ), occ = 0.479, uiso = 0.063), Atom 'BR'(coords = ( 0.38817, 0.41948, 0.36540 ), occ = 0.737, uiso = 0.205), Atom 'BR'(coords = ( 0.13875, 0.05609, 0.12311 ), occ = 0.628, uiso = 0.156), Atom 'BR'(coords = ( 0.50113, 0.70780, 0.35992 ), occ = 0.580, uiso = 0.175), Atom 'BR'(coords = ( 0.32054, 0.98717, 0.71909 ), occ = 0.367, uiso = 0.160), Atom 'BR'(coords = ( 0.32417, 0.04285, 0.30956 ), occ = 0.532, uiso = 0.101), Atom 'BR'(coords = ( 0.45394, 0.07144, 0.87581 ), occ = 0.509, uiso = 0.148), Atom 'BR'(coords = ( 0.43981, 0.79879, 0.00767 ), occ = 0.432, uiso = 0.138), Atom 'BR'(coords = ( -0.42530, -0.97215, -0.00341 ), occ = 0.406, uiso = 0.106), Atom 'BR'(coords = ( -0.10598, -0.83713, -0.78046 ), occ = 0.381, uiso = 0.177), Atom 'BR'(coords = ( -0.26917, -0.88741, -0.87121 ), occ = 0.361, uiso = 0.096), Atom 'BR'(coords = ( -0.47261, -0.09681, -0.00320 ), occ = 0.382, uiso = 0.144), Atom 'BR'(coords = ( -0.22513, -0.56172, -0.55369 ), occ = 0.314, uiso = 0.139), Atom 'BR'(coords = ( -0.38259, -0.69678, -0.45095 ), occ = 0.282, uiso = 0.086), Atom 'BR'(coords = ( -0.45785, -0.30362, -0.91889 ), occ = 0.267, uiso = 0.111), Atom 'BR'(coords = ( -0.34239, -0.78218, -0.46340 ), occ = 0.272, uiso = 0.150), Atom 'BR'(coords = ( -0.39703, -0.60052, -0.80561 ), occ = 0.273, uiso = 0.134), Atom 'BR'(coords = ( -0.33415, -0.46106, -0.75117 ), occ = 0.238, uiso = 0.111), Atom 'BR'(coords = ( -0.39565, -0.97461, -0.73071 ), occ = 0.231, uiso = 0.116), Atom 'BR'(coords = ( -0.50026, -0.13990, -0.98706 ), occ = 0.177, uiso = 0.063), Atom 'BR'(coords = ( -0.22858, -0.09726, -0.66829 ), occ = 0.226, uiso = 0.123), Atom 'BR'(coords = ( -0.07595, -0.67708, -0.31818 ), occ = 0.221, uiso = 0.129), Atom 'BR'(coords = ( -0.40128, -0.46439, -0.16781 ), occ = 0.221, uiso = 0.148), Atom 'BR'(coords = ( -0.19228, -0.10247, -0.07821 ), occ = 0.310, uiso = 0.086), Atom 'BR'(coords = ( -0.47085, -0.92646, -0.43758 ), occ = 0.205, uiso = 0.132), Atom 'BR'(coords = ( -0.17814, -0.42473, -0.84250 ), occ = 0.192, uiso = 0.101), Atom 'BR'(coords = ( -0.39844, -0.69891, -0.38757 ), occ = 0.202, uiso = 0.138)) == {#}: AtomSet(Atom 'BR'(coords = ( 0.07344, 0.00013, 0.11700 ), occ = 1.112, uiso = 0.113), Atom 'BR'(coords = ( 0.32887, 0.10107, 0.37326 ), occ = 1.049, uiso = 0.093), Atom 'BR'(coords = ( 0.04493, 0.73904, 0.33500 ), occ = 0.862, uiso = 0.130), Atom 'BR'(coords = ( 0.22629, 0.36041, 0.49863 ), occ = 0.820, uiso = 0.157), Atom 'BR'(coords = ( 0.18163, 0.68051, 0.17150 ), occ = 0.825, uiso = 0.219), Atom 'BR'(coords = ( 0.19429, 0.39204, 0.04655 ), occ = 0.479, uiso = 0.063), Atom 'BR'(coords = ( 0.38817, 0.41948, 0.36540 ), occ = 0.737, uiso = 0.205), Atom 'BR'(coords = ( 0.13875, 0.05609, 0.12311 ), occ = 0.628, uiso = 0.156), Atom 'BR'(coords = ( 0.50113, 0.70780, 0.35992 ), occ = 0.580, uiso = 0.175), Atom 'BR'(coords = ( 0.32054, 0.98717, 0.71909 ), occ = 0.367, uiso = 0.160), Atom 'BR'(coords = ( 0.32417, 0.04285, 0.30956 ), occ = 0.532, uiso = 0.101), Atom 'BR'(coords = ( 0.45394, 0.07144, 0.87581 ), occ = 0.509, uiso = 0.148), Atom 'BR'(coords = ( 0.43981, 0.79879, 0.00767 ), occ = 0.432, uiso = 0.138), Atom 'BR'(coords = ( -0.42530, -0.97215, -0.00341 ), occ = 0.406, uiso = 0.106), Atom 'BR'(coords = ( -0.10598, -0.83713, -0.78046 ), occ = 0.381, uiso = 0.177), Atom 'BR'(coords = ( -0.26917, -0.88741, -0.87121 ), occ = 0.361, uiso = 0.096), Atom 'BR'(coords = ( -0.47261, -0.09681, -0.00320 ), occ = 0.382, uiso = 0.144), Atom 'BR'(coords = ( -0.22513, -0.56172, -0.55369 ), occ = 0.314, uiso = 0.139), Atom 'BR'(coords = ( -0.38259, -0.69678, -0.45095 ), occ = 0.282, uiso = 0.086), Atom 'BR'(coords = ( -0.45785, -0.30362, -0.91889 ), occ = 0.267, uiso = 0.111), Atom 'BR'(coords = ( -0.34239, -0.78218, -0.46340 ), occ = 0.272, uiso = 0.150), Atom 'BR'(coords = ( -0.39703, -0.60052, -0.80561 ), occ = 0.273, uiso = 0.134), Atom 'BR'(coords = ( -0.33415, -0.46106, -0.75117 ), occ = 0.238, uiso = 0.111), Atom 'BR'(coords = ( -0.39565, -0.97461, -0.73071 ), occ = 0.231, uiso = 0.116), Atom 'BR'(coords = ( -0.50026, -0.13990, -0.98706 ), occ = 0.177, uiso = 0.063), Atom 'BR'(coords = ( -0.22858, -0.09726, -0.66829 ), occ = 0.226, uiso = 0.123), Atom 'BR'(coords = ( -0.07595, -0.67708, -0.31818 ), occ = 0.221, uiso = 0.129), Atom 'BR'(coords = ( -0.40128, -0.46439, -0.16781 ), occ = 0.221, uiso = 0.148), Atom 'BR'(coords = ( -0.19228, -0.10247, -0.07821 ), occ = 0.310, uiso = 0.086), Atom 'BR'(coords = ( -0.47085, -0.92646, -0.43758 ), occ = 0.205, uiso = 0.132), Atom 'BR'(coords = ( -0.17814, -0.42473, -0.84250 ), occ = 0.192, uiso = 0.101), Atom 'BR'(coords = ( -0.39844, -0.69891, -0.38757 ), occ = 0.202, uiso = 0.138)) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK ================================ Test 94: tstb_ep_apt_br - script ================================ ============ Comparisons: ============ sad_specific_statistics: ------------------------ Result: F_PRIME {*}: List( [ ScatteringFactor(value = -7.00) ] ) == {#}: List( [ ScatteringFactor(value = -7.00) ] ) EQUAL Result: F_ELEM {*}: List( [ Text(value = BR) ] ) == {#}: List( [ Text(value = BR) ] ) EQUAL Result: F_DOUBLEPRIME {*}: List( [ ScatteringFactor(value = 3.83) ] ) == {#}: List( [ ScatteringFactor(value = 3.83) ] ) EQUAL ep_dataset_statistics: ---------------------- Result: MILLER_SIZE {*}: Integer(value = 17071) == {#}: Integer(value = 17071) EQUAL ep_phasing_statistics: ---------------------- Result: LLG {*}: SAD_LLG(value = -1785.2) == {#}: SAD_LLG(value = -1785.2) EQUAL Result: ATOMS_COUNT {*}: Integer(value = 32) == {#}: Integer(value = 32) EQUAL Result: ATOMS {*}: AtomSet(Atom 'BR'(coords = ( 0.07344, 0.00013, 0.11700 ), occ = 1.112, uiso = 0.113), Atom 'BR'(coords = ( 0.32887, 0.10107, 0.37326 ), occ = 1.049, uiso = 0.093), Atom 'BR'(coords = ( 0.04493, 0.73904, 0.33500 ), occ = 0.862, uiso = 0.130), Atom 'BR'(coords = ( 0.22629, 0.36041, 0.49863 ), occ = 0.820, uiso = 0.157), Atom 'BR'(coords = ( 0.18163, 0.68051, 0.17150 ), occ = 0.825, uiso = 0.219), Atom 'BR'(coords = ( 0.19429, 0.39204, 0.04655 ), occ = 0.479, uiso = 0.063), Atom 'BR'(coords = ( 0.38817, 0.41948, 0.36540 ), occ = 0.737, uiso = 0.205), Atom 'BR'(coords = ( 0.13875, 0.05609, 0.12311 ), occ = 0.628, uiso = 0.156), Atom 'BR'(coords = ( 0.50113, 0.70780, 0.35992 ), occ = 0.580, uiso = 0.175), Atom 'BR'(coords = ( 0.32054, 0.98717, 0.71909 ), occ = 0.367, uiso = 0.160), Atom 'BR'(coords = ( 0.32417, 0.04285, 0.30956 ), occ = 0.532, uiso = 0.101), Atom 'BR'(coords = ( 0.45394, 0.07144, 0.87581 ), occ = 0.509, uiso = 0.148), Atom 'BR'(coords = ( 0.43981, 0.79879, 0.00767 ), occ = 0.432, uiso = 0.138), Atom 'BR'(coords = ( -0.42530, -0.97215, -0.00341 ), occ = 0.406, uiso = 0.106), Atom 'BR'(coords = ( -0.10598, -0.83713, -0.78046 ), occ = 0.381, uiso = 0.177), Atom 'BR'(coords = ( -0.26917, -0.88741, -0.87121 ), occ = 0.361, uiso = 0.096), Atom 'BR'(coords = ( -0.47261, -0.09681, -0.00320 ), occ = 0.382, uiso = 0.144), Atom 'BR'(coords = ( -0.22513, -0.56172, -0.55369 ), occ = 0.314, uiso = 0.139), Atom 'BR'(coords = ( -0.38259, -0.69678, -0.45095 ), occ = 0.282, uiso = 0.086), Atom 'BR'(coords = ( -0.45785, -0.30362, -0.91889 ), occ = 0.267, uiso = 0.111), Atom 'BR'(coords = ( -0.34239, -0.78218, -0.46340 ), occ = 0.272, uiso = 0.150), Atom 'BR'(coords = ( -0.39703, -0.60052, -0.80561 ), occ = 0.273, uiso = 0.134), Atom 'BR'(coords = ( -0.33415, -0.46106, -0.75117 ), occ = 0.238, uiso = 0.111), Atom 'BR'(coords = ( -0.39565, -0.97461, -0.73071 ), occ = 0.231, uiso = 0.116), Atom 'BR'(coords = ( -0.50026, -0.13990, -0.98706 ), occ = 0.177, uiso = 0.063), Atom 'BR'(coords = ( -0.22858, -0.09726, -0.66829 ), occ = 0.226, uiso = 0.123), Atom 'BR'(coords = ( -0.07595, -0.67708, -0.31818 ), occ = 0.221, uiso = 0.129), Atom 'BR'(coords = ( -0.40128, -0.46439, -0.16781 ), occ = 0.221, uiso = 0.148), Atom 'BR'(coords = ( -0.19228, -0.10247, -0.07821 ), occ = 0.310, uiso = 0.086), Atom 'BR'(coords = ( -0.47085, -0.92646, -0.43758 ), occ = 0.205, uiso = 0.132), Atom 'BR'(coords = ( -0.17814, -0.42473, -0.84250 ), occ = 0.192, uiso = 0.101), Atom 'BR'(coords = ( -0.39844, -0.69891, -0.38757 ), occ = 0.202, uiso = 0.138)) == {#}: AtomSet(Atom 'BR'(coords = ( -0.07340, -0.00010, -0.11700 ), occ = 1.110, uiso = 0.113), Atom 'BR'(coords = ( -0.32890, -0.10110, -0.37330 ), occ = 1.050, uiso = 0.093), Atom 'BR'(coords = ( -0.04490, -0.73900, -0.33500 ), occ = 0.860, uiso = 0.130), Atom 'BR'(coords = ( -0.22630, -0.36040, -0.49860 ), occ = 0.820, uiso = 0.157), Atom 'BR'(coords = ( -0.18160, -0.68050, -0.17150 ), occ = 0.830, uiso = 0.219), Atom 'BR'(coords = ( -0.19430, -0.39200, -0.04660 ), occ = 0.480, uiso = 0.063), Atom 'BR'(coords = ( -0.38820, -0.41950, -0.36540 ), occ = 0.740, uiso = 0.205), Atom 'BR'(coords = ( -0.13880, -0.05610, -0.12310 ), occ = 0.630, uiso = 0.156), Atom 'BR'(coords = ( -0.50110, -0.70780, -0.35990 ), occ = 0.580, uiso = 0.175), Atom 'BR'(coords = ( -0.32050, -0.98720, -0.71910 ), occ = 0.370, uiso = 0.160), Atom 'BR'(coords = ( -0.32420, -0.04290, -0.30960 ), occ = 0.530, uiso = 0.101), Atom 'BR'(coords = ( -0.45390, -0.07140, -0.87580 ), occ = 0.510, uiso = 0.148), Atom 'BR'(coords = ( -0.43980, -0.79880, -0.00770 ), occ = 0.430, uiso = 0.138), Atom 'BR'(coords = ( 0.42530, 0.97220, 0.00340 ), occ = 0.410, uiso = 0.106), Atom 'BR'(coords = ( 0.10600, 0.83710, 0.78050 ), occ = 0.380, uiso = 0.177), Atom 'BR'(coords = ( 0.26920, 0.88740, 0.87120 ), occ = 0.360, uiso = 0.096), Atom 'BR'(coords = ( 0.47260, 0.09680, 0.00320 ), occ = 0.380, uiso = 0.144), Atom 'BR'(coords = ( 0.22510, 0.56170, 0.55370 ), occ = 0.310, uiso = 0.139), Atom 'BR'(coords = ( 0.38260, 0.69680, 0.45090 ), occ = 0.280, uiso = 0.086), Atom 'BR'(coords = ( 0.45780, 0.30360, 0.91890 ), occ = 0.270, uiso = 0.111), Atom 'BR'(coords = ( 0.34240, 0.78220, 0.46340 ), occ = 0.270, uiso = 0.150), Atom 'BR'(coords = ( 0.39700, 0.60050, 0.80560 ), occ = 0.270, uiso = 0.134), Atom 'BR'(coords = ( 0.33410, 0.46110, 0.75120 ), occ = 0.240, uiso = 0.111), Atom 'BR'(coords = ( 0.39570, 0.97460, 0.73070 ), occ = 0.230, uiso = 0.116), Atom 'BR'(coords = ( 0.50030, 0.13990, 0.98710 ), occ = 0.180, uiso = 0.063), Atom 'BR'(coords = ( 0.22860, 0.09730, 0.66830 ), occ = 0.230, uiso = 0.123), Atom 'BR'(coords = ( 0.07590, 0.67710, 0.31820 ), occ = 0.220, uiso = 0.129), Atom 'BR'(coords = ( 0.40130, 0.46440, 0.16780 ), occ = 0.220, uiso = 0.148), Atom 'BR'(coords = ( 0.19230, 0.10250, 0.07820 ), occ = 0.310, uiso = 0.086), Atom 'BR'(coords = ( 0.47090, 0.92650, 0.43760 ), occ = 0.200, uiso = 0.132), Atom 'BR'(coords = ( 0.17810, 0.42470, 0.84250 ), occ = 0.190, uiso = 0.101), Atom 'BR'(coords = ( 0.39840, 0.69890, 0.38760 ), occ = 0.200, uiso = 0.138)) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK ================================= Test 95: tstb_ep_ssadins - python ================================= ============ Comparisons: ============ sad_specific_statistics: ------------------------ Result: F_PRIME {*}: List( [ ScatteringFactor(value = 0.32) ] ) == {#}: List( [ ScatteringFactor(value = 0.32) ] ) EQUAL Result: F_ELEM {*}: List( [ Text(value = S) ] ) == {#}: List( [ Text(value = S) ] ) EQUAL Result: F_DOUBLEPRIME {*}: List( [ ScatteringFactor(value = 0.56) ] ) == {#}: List( [ ScatteringFactor(value = 0.56) ] ) EQUAL ep_dataset_statistics: ---------------------- Result: MILLER_SIZE {*}: Integer(value = 3632) == {#}: Integer(value = 3632) EQUAL ep_phasing_statistics: ---------------------- Result: LLG {*}: SAD_LLG(value = -452.8) == {#}: SAD_LLG(value = -452.8) EQUAL Result: ATOMS_COUNT {*}: Integer(value = 6) == {#}: Integer(value = 6) EQUAL Result: ATOMS {*}: AtomSet(Atom 'S'(coords = ( 0.27265, 0.42161, 0.67679 ), occ = 1.091, uiso = 0.207), Atom 'S'(coords = ( 0.31113, 0.61551, 0.38921 ), occ = 0.951, uiso = 0.214), Atom 'S'(coords = ( 0.24203, 0.51986, 0.58433 ), occ = 1.153, uiso = 0.294), Atom 'S'(coords = ( 0.00116, 0.41718, 0.72398 ), occ = 1.040, uiso = 0.308), Atom 'S'(coords = ( 0.10208, 0.11039, 0.66420 ), occ = 0.891, uiso = 0.268), Atom 'S'(coords = ( 0.09258, 0.33867, 0.78777 ), occ = 1.093, uiso = 0.282)) == {#}: AtomSet(Atom 'S'(coords = ( 0.27265, 0.42161, 0.67679 ), occ = 1.091, uiso = 0.207), Atom 'S'(coords = ( 0.31113, 0.61551, 0.38921 ), occ = 0.951, uiso = 0.214), Atom 'S'(coords = ( 0.24203, 0.51986, 0.58433 ), occ = 1.153, uiso = 0.294), Atom 'S'(coords = ( 0.00116, 0.41718, 0.72398 ), occ = 1.040, uiso = 0.308), Atom 'S'(coords = ( 0.10208, 0.11039, 0.66420 ), occ = 0.891, uiso = 0.268), Atom 'S'(coords = ( 0.09258, 0.33867, 0.78777 ), occ = 1.093, uiso = 0.282)) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK ================================= Test 96: tstb_ep_ssadins - script ================================= ============ Comparisons: ============ sad_specific_statistics: ------------------------ Result: F_PRIME {*}: List( [ ScatteringFactor(value = 0.32) ] ) == {#}: List( [ ScatteringFactor(value = 0.32) ] ) EQUAL Result: F_ELEM {*}: List( [ Text(value = S) ] ) == {#}: List( [ Text(value = S) ] ) EQUAL Result: F_DOUBLEPRIME {*}: List( [ ScatteringFactor(value = 0.56) ] ) == {#}: List( [ ScatteringFactor(value = 0.56) ] ) EQUAL ep_dataset_statistics: ---------------------- Result: MILLER_SIZE {*}: Integer(value = 3632) == {#}: Integer(value = 3632) EQUAL ep_phasing_statistics: ---------------------- Result: LLG {*}: SAD_LLG(value = -452.8) == {#}: SAD_LLG(value = -452.8) EQUAL Result: ATOMS_COUNT {*}: Integer(value = 6) == {#}: Integer(value = 6) EQUAL Result: ATOMS {*}: AtomSet(Atom 'S'(coords = ( 0.27265, 0.42161, 0.67679 ), occ = 1.091, uiso = 0.207), Atom 'S'(coords = ( 0.31113, 0.61551, 0.38921 ), occ = 0.951, uiso = 0.214), Atom 'S'(coords = ( 0.24203, 0.51986, 0.58433 ), occ = 1.153, uiso = 0.294), Atom 'S'(coords = ( 0.00116, 0.41718, 0.72398 ), occ = 1.040, uiso = 0.308), Atom 'S'(coords = ( 0.10208, 0.11039, 0.66420 ), occ = 0.891, uiso = 0.268), Atom 'S'(coords = ( 0.09258, 0.33867, 0.78777 ), occ = 1.093, uiso = 0.282)) == {#}: AtomSet(Atom 'S'(coords = ( 0.27270, 0.42160, 0.67680 ), occ = 1.090, uiso = 0.207), Atom 'S'(coords = ( 0.31110, 0.61550, 0.38920 ), occ = 0.950, uiso = 0.214), Atom 'S'(coords = ( 0.24200, 0.51990, 0.58430 ), occ = 1.150, uiso = 0.294), Atom 'S'(coords = ( 0.00120, 0.41720, 0.72400 ), occ = 1.040, uiso = 0.308), Atom 'S'(coords = ( 0.10210, 0.11040, 0.66420 ), occ = 0.890, uiso = 0.268), Atom 'S'(coords = ( 0.09260, 0.33870, 0.78780 ), occ = 1.090, uiso = 0.282)) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK ================================ Test 97: tst_prune_nagt - python ================================ ============ Comparisons: ============ pruning_fraction: ----------------- Result: PRUNE_FILE {*}: Text(value = PHASER.1.pdb) == {#}: Text(value = PHASER.1.pdb) EQUAL Result: PRUNE_FRACTION {*}: PruneFraction(value = 0.698) == {#}: PruneFraction(value = 0.698) EQUAL pruning_scores: --------------- Result: PRUNING_SCORE {*}: List( [ LLGScore(value = 88.74) ] ) == {#}: List( [ LLGScore(value = 88.74) ] ) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 3, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK ================================ Test 98: tst_prune_nagt - script ================================ ============ Comparisons: ============ pruning_fraction: ----------------- Result: PRUNE_FILE {*}: Text(value = PHASER.1.pdb) == {#}: Text(value = PHASER.1.pdb) EQUAL Result: PRUNE_FRACTION {*}: PruneFraction(value = 0.698) == {#}: PruneFraction(value = 0.698) EQUAL pruning_scores: --------------- Result: PRUNING_SCORE {*}: List( [ LLGScore(value = 88.74) ] ) == {#}: List( [ LLGScore(value = 88.70) ] ) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 3, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK ==================================== Test 99: tstb_ep_rusti_cu_s - python ==================================== Full traceback: Traceback (most recent call last): File "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/test_runner.py", line 1048, in run_multiple_tests resfilesuffix = params.suffix File "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/test_runner.py", line 181, in run_test_and_compare resfilesuffix = resfilesuffix, File "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/test_runner.py", line 116, in execute_test resfilesuffix = resfilesuffix, File "/home/phaserbuilder/PhaserNightlyBuild/Current/modules/phaser_regression/test_run_engine.py", line 68, in python_safe raise RuntimeError( "Error exit from process") RuntimeError: Error exit from process ERROR: Error exit from process ===================================== Test 100: tstb_ep_rusti_cu_s - script ===================================== ============ Comparisons: ============ sad_specific_statistics: ------------------------ Result: F_PRIME {*}: List( [ ScatteringFactor(value = 0.29), ScatteringFactor(value = -9.09) ] ) == {#}: List( [ ScatteringFactor(value = 0.29), ScatteringFactor(value = -9.09) ] ) EQUAL Result: F_ELEM {*}: List( [ Text(value = S), Text(value = CU) ] ) == {#}: List( [ Text(value = S), Text(value = CU) ] ) EQUAL Result: F_DOUBLEPRIME {*}: List( [ ScatteringFactor(value = 0.45), ScatteringFactor(value = 3.24) ] ) == {#}: List( [ ScatteringFactor(value = 0.45), ScatteringFactor(value = 3.24) ] ) EQUAL ep_dataset_statistics: ---------------------- Result: MILLER_SIZE {*}: Integer(value = 7898) == {#}: Integer(value = 7898) EQUAL ep_phasing_statistics: ---------------------- Result: LLG {*}: SAD_LLG(value = -716.8) == {#}: SAD_LLG(value = -716.8) EQUAL Result: ATOMS_COUNT {*}: Integer(value = 5) == {#}: Integer(value = 5) EQUAL Result: ATOMS {*}: AtomSet(Atom 'CU'(coords = ( 0.15015, 0.24921, 0.42657 ), occ = 1.254, uiso = -1.000), Atom 'S'(coords = ( 0.16006, 0.21788, 0.37610 ), occ = 1.384, uiso = 0.124), Atom 'S'(coords = ( 0.08091, 0.26629, 0.42175 ), occ = 1.142, uiso = 0.143), Atom 'S'(coords = ( 0.44874, 0.74941, 0.27430 ), occ = 0.603, uiso = 0.147), Atom 'S'(coords = ( 0.13427, 0.75164, -0.00233 ), occ = 0.621, uiso = 0.168)) == {#}: AtomSet(Atom 'CU'(coords = ( 0.15020, 0.24920, 0.42660 ), occ = 1.250, uiso = -1.000), Atom 'S'(coords = ( 0.16010, 0.21790, 0.37610 ), occ = 1.380, uiso = 0.124), Atom 'S'(coords = ( 0.08090, 0.26630, 0.42180 ), occ = 1.140, uiso = 0.143), Atom 'S'(coords = ( 0.44870, 0.74940, 0.27430 ), occ = 0.600, uiso = 0.147), Atom 'S'(coords = ( 0.13430, 0.75160, -0.00230 ), occ = 0.620, uiso = 0.168)) EQUAL == End-of-comparisons == -------------------------------------------------------------------------------- {*}: Previous version: Phaser-2.8.3 (svn 8466) (commits: 7488, SHA-1: 7f1950481... , branch: master) {#}: This version: Phaser-2.8.3 (commits: 7536, SHA-1: 51b7bd7... , branch: master) -------------------------------------------------------------------------------- SUMMARY: Tests: 7, failures: 0, unknowns: 0, disabled: 0 sections, 0 tests OK SUMMARY of tests: 1: tst_llg_toxd - python - OK 2: tst_llg_toxd - script - OK 3: tst_rnp_toxd_cutout_mask - python - OK 4: tst_rnp_toxd_cutout_mask - script - OK 5: tst_anisotropy_toxd - python - OK 6: tst_anisotropy_toxd - script - OK 7: tst_ep_atoms_iod - python - OK 8: tst_ep_atoms_iod - script - OK 9: tst_rnp_barnase - python - ERROR (6 failures, 0 unknowns) 10: tst_rnp_barnase - script - ERROR (5 failures, 0 unknowns) 11: tst_mr_atom - python - OK 12: tst_mr_atom - script - OK 13: tstb_ep_ybmbp - python - OK 14: tstb_ep_ybmbp - script - OK 15: tst_auto_beta_prune - python - OK 16: tst_auto_beta_prune - script - OK 17: tst_brf_toxd - python - OK 18: tst_brf_toxd - script - OK 19: tst_tncs_gideon - python - ERROR (2 failures, 0 unknowns) 20: tst_tncs_gideon - script - ERROR (2 failures, 0 unknowns) 21: tst_auto_overlap_shift - python - ERROR (1 failures, 0 unknowns) 22: tst_auto_overlap_shift - script - ERROR (1 failures, 0 unknowns) 23: tst_auto_ed_toxd - python - OK 24: tst_auto_ed_toxd - script - OK 25: tst_auto_overlap - python - OK 26: tst_auto_overlap - script - OK 27: tst_btf_toxd - python - OK 28: tst_btf_toxd - script - OK 29: tstl_auto_glykos - python - OK 30: tstl_auto_glykos - script - OK 31: tstl_auto_polyala_helix - python - ERROR (3 failures, 0 unknowns) 32: tstl_auto_polyala_helix - script - ERROR (Error exit from process, errorcode 134) 33: tst_btf_beta_blip - python - OK 34: tst_btf_beta_blip - script - OK 35: tst_prune_T0283 - python - OK 36: tst_prune_T0283 - script - OK 37: tst_auto_hibcacb - python - OK 38: tst_auto_hibcacb - script - OK 39: tst_rnp_toxd - python - OK 40: tst_rnp_toxd - script - OK 41: tst_brf_beta_blip - python - OK 42: tst_brf_beta_blip - script - OK 43: tstb_ep_rusti_s - python - OK 44: tstb_ep_rusti_s - script - OK 45: tst_ptf_1bik_toxd - python - OK 46: tst_ptf_1bik_toxd - script - OK 47: tst_anisotropy_iod - python - OK 48: tst_anisotropy_iod - script - OK 49: tst_ep_partial_ix_iod - python - ERROR (Error exit from process) 50: tst_ep_partial_ix_iod - script - OK 51: tst_sceds - python - OK 52: tst_sceds - script - OK 53: tstb_ep_auto_trypse - python - OK 54: tstb_ep_auto_trypse - script - OK 55: tstl_auto_beta_blip - python - OK 56: tstl_auto_beta_blip - script - OK 57: tst_ep_atoms_partial_iod - python - ERROR (Error exit from process) 58: tst_ep_atoms_partial_iod - script - OK 59: tst_pak_toxd - python - OK 60: tst_pak_toxd - script - OK 61: tstb_ep_sav_cl - python - OK 62: tstb_ep_sav_cl - script - OK 63: tst_gyre_beta_blip - python - OK 64: tst_gyre_beta_blip - script - ERROR ('ResultGYRE' object has no attribute 'getDotRlist') 65: tst_anisotropy_beta_blip - python - OK 66: tst_anisotropy_beta_blip - script - OK 67: tstl_frf_iod - python - OK 68: tstl_frf_iod - script - OK 69: tstb_ep_sav_ca_s_cl - python - ERROR (Error exit from process) 70: tstb_ep_sav_ca_s_cl - script - OK 71: tst_ftf_toxd - python - OK 72: tst_ftf_toxd - script - OK 73: tst_auto_toxd - python - OK 74: tst_auto_toxd - script - OK 75: tst_ptf_toxd - python - OK 76: tst_ptf_toxd - script - OK 77: tstb_ep_trypse - python - ERROR (Error exit from process) 78: tstb_ep_trypse - script - OK 79: tst_mr_atom_pdb - python - OK 80: tst_mr_atom_pdb - script - OK 81: tst_mr_atom_fullsearch_pdb - python - OK 82: tst_mr_atom_fullsearch_pdb - script - OK 83: tstl_fast_beta_blip - python - ERROR (2 failures, 0 unknowns) 84: tstl_fast_beta_blip - script - ERROR (2 failures, 0 unknowns) 85: tstb_ep_p9 - python - OK 86: tstb_ep_p9 - script - OK 87: tst_rnp_no_bref_toxd - python - OK 88: tst_rnp_no_bref_toxd - script - OK 89: tst_frf_toxd - python - OK 90: tst_frf_toxd - script - OK 91: tst_ep_partial_iod - python - ERROR (Error exit from process) 92: tst_ep_partial_iod - script - OK 93: tstb_ep_apt_br - python - OK 94: tstb_ep_apt_br - script - OK 95: tstb_ep_ssadins - python - OK 96: tstb_ep_ssadins - script - OK 97: tst_prune_nagt - python - OK 98: tst_prune_nagt - script - OK 99: tstb_ep_rusti_cu_s - python - ERROR (Error exit from process) 100: tstb_ep_rusti_cu_s - script - OK All tests status: ERROR ## Test suite all finished ##