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[stability-pipeline] update tests
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@j0kaso
j0kaso committed Mar 14, 2022
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2 changes: 1 addition & 1 deletion ...est/mp-pipeline/output/MPpipelineCreateGlpGTestCase_homodimer/ddG/input/parse_ddgs.sbatch
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#SBATCH --partition=sbinlab

#This sbatch script launches the parse parse_rosetta_ddgs function, from the parse_cartesian_ddgs
python3 /parser_ddg_v2.py homodimer-1afo_renum_uniquechain A VQLAHHFSEPEITLIIFGVMAGVIGTILLISYGIRRLIKKVQLAHHFSEPEITLIIFGVMAGVIGTILLISYGIRRLIKK /ddG/run /ddG/output /prepare/checking/structure_input.json /ddG/input /output /prepare/checking False True 94714b9891abbb08e5b64c5f67e5d1afad815edbtagv0.1.1-19-g94714b9 /prepare/cleaning True 1
python3 /parser_ddg_v2.py homodimer-1afo_renum_uniquechain A VQLAHHFSEPEITLIIFGVMAGVIGTILLISYGIRRLIKKVQLAHHFSEPEITLIIFGVMAGVIGTILLISYGIRRLIKK /ddG/run /ddG/output /prepare/checking/structure_input.json /ddG/input /output /prepare/checking False True 55ed3262f36d5b9b70a2a62f59530c23f72722edtagv0.1.1-25-g55ed326 /prepare/cleaning True 1
1,324 changes: 1,324 additions & 0 deletions ...mp-pipeline/output/MPpipelineCreateGlpGTestCase_homodimer/prepare/cleaning/withHETATM.pdb
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4 changes: 2 additions & 2 deletions ...put/MPpipelineCreateGlpGTestCase_homodimer/prepare/mp_files/mp_lipid_acc/input_A_0001.pdb
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@@ -1,9 +1,9 @@
HEADER 11-MAR-22 XXXX
HEADER 14-MAR-22 XXXX
EXPDTA THEORETICAL MODEL
REMARK 220
REMARK 220 EXPERIMENTAL DETAILS
REMARK 220 EXPERIMENT TYPE : THEORETICAL MODELLING
REMARK 220 DATE OF DATA COLLECTION : 11-MAR-22
REMARK 220 DATE OF DATA COLLECTION : 14-MAR-22
REMARK 220
REMARK 220 REMARK: MODEL GENERATED BY ROSETTA
REMARK 220 VERSION 2021.31+HEAD.c7009b3115c
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2 changes: 1 addition & 1 deletion ...a/test/mp-pipeline/output/MPpipelineCreateGlpGTestCase_mutdir/ddG/input/parse_ddgs.sbatch
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Expand Up @@ -6,4 +6,4 @@
#SBATCH --partition=sbinlab

#This sbatch script launches the parse parse_rosetta_ddgs function, from the parse_cartesian_ddgs
python3 /parser_ddg_v2.py 6xro_final_renum A ERAGPVTWVMMIACVVVFIAMQILGDQEVMLWLAWPFDPTLKFEFWRYFTHALMHFSLMHILFNLLWWWYLGGAVEKRLGSGKLIVITLISALLSGYVQQKFSGPWFGGLSGVVYALMGYVWLRGERDPQSGIYLQRGLIIFALIWIVAGWFDLFGMSMANGAHIAGLAVGLAMAFVDSLNA /ddG/run /ddG/output /prepare/checking/structure_input.json /ddG/input /output /prepare/checking False True 3bd329948ac5de95a697cb9f1395929a6a557580tagv0.1.1 /prepare/cleaning True 1
python3 /parser_ddg_v2.py 6xro_final_renum A ERAGPVTWVMMIACVVVFIAMQILGDQEVMLWLAWPFDPTLKFEFWRYFTHALMHFSLMHILFNLLWWWYLGGAVEKRLGSGKLIVITLISALLSGYVQQKFSGPWFGGLSGVVYALMGYVWLRGERDPQSGIYLQRGLIIFALIWIVAGWFDLFGMSMANGAHIAGLAVGLAMAFVDSLNA /ddG/run /ddG/output /prepare/checking/structure_input.json /ddG/input /output /prepare/checking False True 55ed3262f36d5b9b70a2a62f59530c23f72722edtagv0.1.1-25-g55ed326 /prepare/cleaning True 1
1,494 changes: 1,494 additions & 0 deletions ...st/mp-pipeline/output/MPpipelineCreateGlpGTestCase_mutdir/prepare/cleaning/withHETATM.pdb
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41 changes: 0 additions & 41 deletions .../data/test/mp-pipeline/output/MPpipelineCreateGlpGTestCase_mutdir/prepare/input/input.pdb
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Expand Up @@ -195,23 +195,14 @@ ATOM 194 OD2 ASP A 26 1.296 -11.230 13.883 1.00 13.47 O
ATOM 195 C ASP A 26 5.984 -10.949 15.009 1.00 8.19 C
ATOM 196 O ASP A 26 6.703 -10.238 14.312 1.00 7.73 O
ATOM 197 N AGLN A 27 6.107 -11.006 16.338 0.57 9.65 N
ATOM 198 N BGLN A 27 6.082 -10.958 16.343 0.43 7.76 N
ATOM 199 CA AGLN A 27 6.937 -10.027 17.036 0.57 10.93 C
ATOM 200 CA BGLN A 27 6.988 -10.016 16.987 0.43 7.64 C
ATOM 201 CB AGLN A 27 6.497 -9.760 18.507 0.57 12.23 C
ATOM 202 CB BGLN A 27 6.882 -9.972 18.502 0.43 6.67 C
ATOM 203 CG AGLN A 27 5.760 -10.828 19.332 0.57 14.65 C
ATOM 204 CG BGLN A 27 7.877 -8.940 18.985 0.43 6.35 C
ATOM 205 CD AGLN A 27 4.538 -11.482 18.682 0.57 13.37 C
ATOM 206 CD BGLN A 27 7.397 -8.071 20.119 0.43 5.63 C
ATOM 207 OE1AGLN A 27 4.547 -12.668 18.437 0.57 10.98 O
ATOM 208 OE1BGLN A 27 6.471 -8.423 20.843 0.43 5.20 O
ATOM 209 NE2AGLN A 27 3.489 -10.710 18.418 0.57 18.13 N
ATOM 210 NE2BGLN A 27 8.074 -6.950 20.310 0.43 5.25 N
ATOM 211 C AGLN A 27 8.457 -10.307 16.841 0.57 10.39 C
ATOM 212 C BGLN A 27 8.433 -10.305 16.603 0.43 8.17 C
ATOM 213 O AGLN A 27 9.260 -9.381 16.815 0.57 8.26 O
ATOM 214 O BGLN A 27 9.174 -9.395 16.241 0.43 6.83 O
ATOM 215 N GLU A 28 8.826 -11.582 16.664 1.00 9.56 N
ATOM 216 CA GLU A 28 10.207 -11.959 16.296 1.00 8.86 C
ATOM 217 CB GLU A 28 10.376 -13.468 16.305 1.00 10.52 C
Expand Down Expand Up @@ -363,27 +354,16 @@ ATOM 362 OE2 GLU A 44 20.606 -3.344 13.600 1.00 23.93 O
ATOM 363 C GLU A 44 18.623 -0.206 8.582 1.00 16.81 C
ATOM 364 O GLU A 44 17.383 -0.284 8.758 1.00 11.81 O
ATOM 365 N APHE A 45 19.208 0.153 7.425 0.46 16.82 N
ATOM 366 N BPHE A 45 19.154 0.200 7.430 0.54 13.38 N
ATOM 367 CA APHE A 45 18.572 0.864 6.300 0.46 19.36 C
ATOM 368 CA BPHE A 45 18.386 0.953 6.445 0.54 13.71 C
ATOM 369 CB APHE A 45 19.584 1.142 5.127 0.46 23.18 C
ATOM 370 CB BPHE A 45 19.320 1.573 5.393 0.54 12.75 C
ATOM 371 CG APHE A 45 20.207 -0.109 4.496 0.46 30.12 C
ATOM 372 CG BPHE A 45 20.295 2.556 5.961 0.54 11.96 C
ATOM 373 CD1APHE A 45 21.341 -0.704 5.047 0.46 31.35 C
ATOM 374 CD1BPHE A 45 21.661 2.264 5.998 0.54 13.23 C
ATOM 375 CE1APHE A 45 21.906 -1.834 4.470 0.46 34.10 C
ATOM 376 CE1BPHE A 45 22.580 3.197 6.475 0.54 15.19 C
ATOM 377 CZ APHE A 45 21.353 -2.380 3.330 0.46 29.11 C
ATOM 378 CZ BPHE A 45 22.125 4.424 6.960 0.54 14.16 C
ATOM 379 CE2APHE A 45 20.233 -1.801 2.765 0.46 29.48 C
ATOM 380 CE2BPHE A 45 20.763 4.713 6.950 0.54 11.23 C
ATOM 381 CD2APHE A 45 19.671 -0.670 3.333 0.46 33.40 C
ATOM 382 CD2BPHE A 45 19.856 3.777 6.452 0.54 11.18 C
ATOM 383 C APHE A 45 17.313 0.215 5.765 0.46 15.69 C
ATOM 384 C BPHE A 45 17.253 0.218 5.760 0.54 12.87 C
ATOM 385 O APHE A 45 16.364 0.901 5.374 0.46 15.15 O
ATOM 386 O BPHE A 45 16.324 0.857 5.238 0.54 12.81 O
ATOM 387 N TRP A 46 17.327 -1.119 5.733 1.00 15.30 N
ATOM 388 CA TRP A 46 16.227 -1.921 5.203 1.00 12.11 C
ATOM 389 CB TRP A 46 16.585 -3.400 5.253 1.00 11.86 C
Expand Down Expand Up @@ -509,11 +489,8 @@ ATOM 508 N MET A 59 -6.373 -12.548 5.675 1.00 16.33 N
ATOM 509 CA MET A 59 -7.308 -11.761 4.880 1.00 18.57 C
ATOM 510 CB MET A 59 -8.523 -11.430 5.759 1.00 23.05 C
ATOM 511 CG AMET A 59 -9.218 -10.121 5.496 0.48 26.57 C
ATOM 512 CG BMET A 59 -9.009 -9.979 5.778 0.52 26.84 C
ATOM 513 SD AMET A 59 -11.005 -10.356 5.575 0.48 22.79 S
ATOM 514 SD BMET A 59 -9.937 -9.353 4.369 0.52 29.36 S
ATOM 515 CE AMET A 59 -11.425 -8.654 5.217 0.48 24.88 C
ATOM 516 CE BMET A 59 -11.071 -10.728 4.220 0.52 22.56 C
ATOM 517 C MET A 59 -6.560 -10.569 4.225 1.00 17.18 C
ATOM 518 O MET A 59 -6.691 -10.363 3.019 1.00 14.21 O
ATOM 519 N HIS A 60 -5.695 -9.889 4.997 1.00 14.12 N
Expand Down Expand Up @@ -738,11 +715,8 @@ ATOM 737 O ILE A 85 9.973 1.459 -6.266 1.00 8.94 O
ATOM 738 N VAL A 86 9.964 2.591 -8.222 1.00 6.37 N
ATOM 739 CA VAL A 86 10.012 3.895 -7.573 1.00 6.19 C
ATOM 740 CB AVAL A 86 10.279 5.024 -8.614 0.51 5.97 C
ATOM 741 CB BVAL A 86 10.446 5.065 -8.501 0.49 6.20 C
ATOM 742 CG1AVAL A 86 10.621 6.347 -7.923 0.51 5.42 C
ATOM 743 CG1BVAL A 86 11.901 4.886 -8.875 0.49 6.31 C
ATOM 744 CG2AVAL A 86 11.349 4.601 -9.611 0.51 5.92 C
ATOM 745 CG2BVAL A 86 9.539 5.222 -9.721 0.49 5.81 C
ATOM 746 C VAL A 86 8.723 4.219 -6.840 1.00 7.25 C
ATOM 747 O VAL A 86 8.759 4.700 -5.724 1.00 7.60 O
ATOM 748 N ILE A 87 7.571 3.947 -7.467 1.00 8.21 N
Expand Down Expand Up @@ -798,13 +772,9 @@ ATOM 797 O LEU A 93 8.381 6.404 4.668 1.00 9.53 O
ATOM 798 N LEU A 94 7.499 6.820 2.610 1.00 8.54 N
ATOM 799 CA LEU A 94 6.712 7.955 3.072 1.00 10.77 C
ATOM 800 CB ALEU A 94 6.178 8.806 1.907 0.55 9.48 C
ATOM 801 CB BLEU A 94 6.165 8.806 1.907 0.45 10.53 C
ATOM 802 CG ALEU A 94 7.138 9.894 1.425 0.55 8.72 C
ATOM 803 CG BLEU A 94 6.116 10.338 2.061 0.45 11.01 C
ATOM 804 CD1ALEU A 94 8.350 9.315 0.748 0.55 8.52 C
ATOM 805 CD1BLEU A 94 4.836 10.889 1.434 0.45 10.97 C
ATOM 806 CD2ALEU A 94 6.454 10.827 0.456 0.55 9.47 C
ATOM 807 CD2BLEU A 94 6.230 10.870 3.487 0.45 10.57 C
ATOM 808 C LEU A 94 5.575 7.465 3.977 1.00 10.87 C
ATOM 809 O LEU A 94 5.295 8.078 5.031 1.00 14.49 O
ATOM 810 N SER A 95 4.958 6.336 3.604 1.00 9.20 N
Expand Down Expand Up @@ -1180,27 +1150,16 @@ ATOM 1179 CG2 ILE A 141 -17.953 0.212 -6.121 1.00 8.46 C
ATOM 1180 C ILE A 141 -15.268 0.557 -5.681 1.00 8.65 C
ATOM 1181 O ILE A 141 -15.296 0.917 -4.487 1.00 8.01 O
ATOM 1182 N APHE A 142 -14.686 -0.576 -6.076 0.58 7.17 N
ATOM 1183 N BPHE A 142 -14.734 -0.601 -6.093 0.42 7.80 N
ATOM 1184 CA APHE A 142 -14.227 -1.523 -5.090 0.58 6.50 C
ATOM 1185 CA BPHE A 142 -14.171 -1.588 -5.178 0.42 7.36 C
ATOM 1186 CB APHE A 142 -14.069 -2.912 -5.707 0.58 6.27 C
ATOM 1187 CB BPHE A 142 -13.682 -2.820 -5.957 0.42 7.67 C
ATOM 1188 CG APHE A 142 -15.367 -3.495 -6.198 0.58 6.80 C
ATOM 1189 CG BPHE A 142 -13.240 -3.983 -5.089 0.42 8.19 C
ATOM 1190 CD1APHE A 142 -16.388 -3.827 -5.301 0.58 6.62 C
ATOM 1191 CD1BPHE A 142 -13.175 -3.872 -3.708 0.42 7.81 C
ATOM 1192 CE1APHE A 142 -17.575 -4.353 -5.749 0.58 5.81 C
ATOM 1193 CE1BPHE A 142 -12.768 -4.946 -2.932 0.42 7.89 C
ATOM 1194 CZ APHE A 142 -17.774 -4.532 -7.091 0.58 6.29 C
ATOM 1195 CZ BPHE A 142 -12.395 -6.134 -3.536 0.42 7.97 C
ATOM 1196 CE2APHE A 142 -16.797 -4.215 -7.996 0.58 5.97 C
ATOM 1197 CE2BPHE A 142 -12.427 -6.256 -4.913 0.42 7.76 C
ATOM 1198 CD2APHE A 142 -15.609 -3.686 -7.562 0.58 6.58 C
ATOM 1199 CD2BPHE A 142 -12.849 -5.193 -5.678 0.42 8.58 C
ATOM 1200 C APHE A 142 -12.990 -0.990 -4.376 0.58 7.08 C
ATOM 1201 C BPHE A 142 -13.045 -0.939 -4.385 0.42 7.58 C
ATOM 1202 O APHE A 142 -12.779 -1.253 -3.163 0.58 6.64 O
ATOM 1203 O BPHE A 142 -12.958 -1.094 -3.145 0.42 7.63 O
ATOM 1204 N ALA A 143 -12.184 -0.193 -5.091 1.00 7.18 N
ATOM 1205 CA ALA A 143 -11.047 0.446 -4.455 1.00 7.45 C
ATOM 1206 CB ALA A 143 -10.145 1.161 -5.458 1.00 8.30 C
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4 changes: 2 additions & 2 deletions ...output/MPpipelineCreateGlpGTestCase_mutdir/prepare/mp_files/mp_lipid_acc/input_A_0001.pdb
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@@ -1,9 +1,9 @@
HEADER 11-MAR-22 XXXX
HEADER 14-MAR-22 XXXX
EXPDTA THEORETICAL MODEL
REMARK 220
REMARK 220 EXPERIMENTAL DETAILS
REMARK 220 EXPERIMENT TYPE : THEORETICAL MODELLING
REMARK 220 DATE OF DATA COLLECTION : 11-MAR-22
REMARK 220 DATE OF DATA COLLECTION : 14-MAR-22
REMARK 220
REMARK 220 REMARK: MODEL GENERATED BY ROSETTA
REMARK 220 VERSION 2021.31+HEAD.c7009b3115c
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2 changes: 1 addition & 1 deletion ...t/mp-pipeline/output/MPpipelineCreateGlpGTestCase_pipemutfile/ddG/input/parse_ddgs.sbatch
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Expand Up @@ -6,4 +6,4 @@
#SBATCH --partition=sbinlab

#This sbatch script launches the parse parse_rosetta_ddgs function, from the parse_cartesian_ddgs
python3 /parser_ddg_v2.py 6xro_final_renum A ERAGPVTWVMMIACVVVFIAMQILGDQEVMLWLAWPFDPTLKFEFWRYFTHALMHFSLMHILFNLLWWWYLGGAVEKRLGSGKLIVITLISALLSGYVQQKFSGPWFGGLSGVVYALMGYVWLRGERDPQSGIYLQRGLIIFALIWIVAGWFDLFGMSMANGAHIAGLAVGLAMAFVDSLNA /ddG/run /ddG/output /prepare/checking/structure_input.json /ddG/input /output /prepare/checking False True 94714b9891abbb08e5b64c5f67e5d1afad815edbtagv0.1.1-19-g94714b9 /prepare/cleaning True 1
python3 /parser_ddg_v2.py 6xro_final_renum A ERAGPVTWVMMIACVVVFIAMQILGDQEVMLWLAWPFDPTLKFEFWRYFTHALMHFSLMHILFNLLWWWYLGGAVEKRLGSGKLIVITLISALLSGYVQQKFSGPWFGGLSGVVYALMGYVWLRGERDPQSGIYLQRGLIIFALIWIVAGWFDLFGMSMANGAHIAGLAVGLAMAFVDSLNA /ddG/run /ddG/output /prepare/checking/structure_input.json /ddG/input /output /prepare/checking False True 55ed3262f36d5b9b70a2a62f59530c23f72722edtagv0.1.1-25-g55ed326 /prepare/cleaning True 1
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