diff --git a/src/cgexplore/_internal/systems_optimisation/inputs.py b/src/cgexplore/_internal/systems_optimisation/inputs.py index 07e123cd..fb30a4fc 100644 --- a/src/cgexplore/_internal/systems_optimisation/inputs.py +++ b/src/cgexplore/_internal/systems_optimisation/inputs.py @@ -142,7 +142,7 @@ def get_forcefield(self) -> ForceField: # noqa: C901, PLR0912 term = self.definer_dict[key_] # type: ignore[assignment] if term[0] == "bond": - bond_terms.append( + bond_terms.append( # type: ignore[unreachable] define_bond( interaction_key=key_, interaction_list=term, @@ -151,7 +151,7 @@ def get_forcefield(self) -> ForceField: # noqa: C901, PLR0912 ) elif term[0] == "angle": - angle_terms.append( + angle_terms.append( # type: ignore[unreachable] define_angle( interaction_key=key_, interaction_list=term, @@ -160,7 +160,7 @@ def get_forcefield(self) -> ForceField: # noqa: C901, PLR0912 ) elif term[0] == "pyramid": - angle_terms.append( + angle_terms.append( # type: ignore[unreachable] define_pyramid_angle( interaction_key=key_, interaction_list=term, @@ -169,7 +169,7 @@ def get_forcefield(self) -> ForceField: # noqa: C901, PLR0912 ) elif term[0] == "cosine": - angle_terms.append( + angle_terms.append( # type: ignore[unreachable] define_cosine_angle( interaction_key=key_, interaction_list=term, @@ -178,7 +178,7 @@ def get_forcefield(self) -> ForceField: # noqa: C901, PLR0912 ) elif term[0] == "tors": - torsion_terms.append( + torsion_terms.append( # type: ignore[unreachable] define_torsion( interaction_key=key_, interaction_list=term, @@ -187,7 +187,7 @@ def get_forcefield(self) -> ForceField: # noqa: C901, PLR0912 ) elif term[0] == "nb": - nonbonded_terms.append( + nonbonded_terms.append( # type: ignore[unreachable] define_nonbonded( interaction_key=key_, interaction_list=term, @@ -196,7 +196,7 @@ def get_forcefield(self) -> ForceField: # noqa: C901, PLR0912 ) elif term[0] == "custom-lj": - nonbonded_terms.append( + nonbonded_terms.append( # type: ignore[unreachable] define_lennardjones( interaction_key=key_, interaction_list=term, diff --git a/tests/ensemble/output/known_ensemble0_base.mol b/tests/ensemble/output/known_ensemble0_base.mol index 693a54c2..306c6963 100644 --- a/tests/ensemble/output/known_ensemble0_base.mol +++ b/tests/ensemble/output/known_ensemble0_base.mol @@ -5,30 +5,30 @@ M V30 BEGIN CTAB M V30 COUNTS 24 25 0 0 0 M V30 BEGIN ATOM -M V30 1 C 3.2837 0.2527 -0.0954 0 -M V30 2 N 2.0396 -0.4859 -0.1743 0 -M V30 3 C 2.0133 -1.8194 -0.4109 0 -M V30 4 N 0.7256 -2.2326 -0.4299 0 -M V30 5 C -0.0438 -1.1523 -0.2046 0 -M V30 6 C 0.7723 -0.0501 -0.0428 0 -M V30 7 C 0.2623 1.2109 0.2037 0 -M V30 8 O 1.0252 2.1869 0.3453 0 -M V30 9 N -1.0694 1.3223 0.2801 0 -M V30 10 C -1.6327 2.6239 0.5361 0 -M V30 11 C -1.9024 0.2791 0.1295 0 -M V30 12 O -3.1286 0.4429 0.2107 0 -M V30 13 N -1.3785 -0.9392 -0.1100 0 -M V30 14 C -2.2249 -2.1162 -0.2838 0 -M V30 15 H 4.0080 -0.1038 -0.8694 0 -M V30 16 H 3.1496 1.3447 -0.1457 0 -M V30 17 H 3.7888 0.0409 0.8907 0 -M V30 18 H 2.8699 -2.4813 -0.5652 0 -M V30 19 H -1.8644 2.8035 1.6042 0 -M V30 20 H -0.9430 3.4627 0.2275 0 -M V30 21 H -2.5465 2.8220 -0.0865 0 -M V30 22 H -2.2213 -2.7337 0.6489 0 -M V30 23 H -3.2356 -1.8851 -0.6200 0 -M V30 24 H -1.7472 -2.7930 -1.0382 0 +M V30 1 C 3.2961 0.2829 -0.0872 0 +M V30 2 N 2.0719 -0.4774 -0.1861 0 +M V30 3 C 2.0072 -1.8047 -0.4504 0 +M V30 4 N 0.7145 -2.2048 -0.4738 0 +M V30 5 C -0.0498 -1.1346 -0.2246 0 +M V30 6 C 0.8044 -0.0466 -0.0434 0 +M V30 7 C 0.2779 1.2025 0.2313 0 +M V30 8 O 1.0244 2.1894 0.3969 0 +M V30 9 N -1.0624 1.3147 0.3130 0 +M V30 10 C -1.6179 2.6190 0.6001 0 +M V30 11 C -1.8926 0.2690 0.1393 0 +M V30 12 O -3.1304 0.4372 0.2278 0 +M V30 13 N -1.3829 -0.9680 -0.1322 0 +M V30 14 C -2.2353 -2.1181 -0.3260 0 +M V30 15 H 3.9967 -0.1572 -0.8347 0 +M V30 16 H 3.1506 1.3592 -0.2177 0 +M V30 17 H 3.7583 0.0988 0.9139 0 +M V30 18 H 2.8847 -2.4322 -0.6154 0 +M V30 19 H -1.8605 2.7835 1.6498 0 +M V30 20 H -0.9206 3.4269 0.2699 0 +M V30 21 H -2.5167 2.7694 -0.0634 0 +M V30 22 H -2.3067 -2.6925 0.6298 0 +M V30 23 H -3.2479 -1.8893 -0.6676 0 +M V30 24 H -1.7629 -2.8270 -1.0494 0 M V30 END ATOM M V30 BEGIN BOND M V30 1 1 1 2 diff --git a/tests/ensemble/output/known_ensemble0_ensemble.xyz b/tests/ensemble/output/known_ensemble0_ensemble.xyz index 404b89ac..e9a61fca 100644 --- a/tests/ensemble/output/known_ensemble0_ensemble.xyz +++ b/tests/ensemble/output/known_ensemble0_ensemble.xyz @@ -1,260 +1,260 @@ 24 conf 0 -C 3.082700 -1.177645 0.233029 -N 2.140788 -0.084735 -0.010983 -C 2.487526 1.200557 -0.313417 -N 1.342925 1.893039 -0.462207 -C 0.308016 1.077979 -0.261755 -C 0.798762 -0.181559 0.025789 -C -0.099497 -1.206139 0.273487 -O 0.345804 -2.354185 0.535599 -N -1.420444 -0.935058 0.224525 -C -2.325428 -2.048292 0.492908 -C -1.900801 0.297179 -0.056785 -O -3.155882 0.502840 -0.091238 -N -1.024000 1.263691 -0.290760 -C -1.521322 2.612219 -0.598907 -H 3.052468 -1.936137 -0.576010 -H 4.108257 -0.732002 0.363755 -H 2.877287 -1.666558 1.229180 -H 3.491444 1.603133 -0.417657 -H -2.015266 -2.966741 -0.034546 -H -2.467257 -2.202795 1.595920 -H -3.302265 -1.767201 0.003952 -H -1.359412 3.168875 0.366011 -H -0.854815 3.023319 -1.385582 -H -2.589588 2.616219 -0.844309 +C -3.058837 -1.223753 0.248743 +N -2.144897 -0.116935 0.016012 +C -2.481240 1.177939 -0.256011 +N -1.359557 1.908143 -0.409635 +C -0.304550 1.111246 -0.242371 +C -0.799950 -0.165546 0.025995 +C 0.081920 -1.212206 0.245765 +O -0.301597 -2.386685 0.492619 +N 1.400713 -0.969184 0.194466 +C 2.343033 -2.031231 0.417454 +C 1.855343 0.269778 -0.065945 +O 3.093081 0.491869 -0.112830 +N 1.034942 1.306762 -0.283689 +C 1.524800 2.655866 -0.567246 +H -3.016649 -1.988233 -0.552581 +H -4.101089 -0.794690 0.297575 +H -2.891337 -1.675390 1.263957 +H -3.507045 1.539098 -0.331715 +H 2.042215 -2.959703 -0.095185 +H 2.496969 -2.171494 1.505188 +H 3.328185 -1.747404 -0.032480 +H 1.430050 3.177873 0.429453 +H 0.779864 3.128327 -1.258676 +H 2.555631 2.675553 -0.928861 24 conf 1 -C 3.174340 -0.840367 -0.266532 -N 2.104423 0.134967 -0.280322 -C 2.304513 1.448680 -0.502865 -N 1.090670 2.055549 -0.443345 -C 0.139715 1.136872 -0.186937 -C 0.790543 -0.084058 -0.084096 -C 0.042562 -1.202227 0.177115 -O 0.614296 -2.318964 0.274108 -N -1.304322 -1.096015 0.328521 -C -2.034631 -2.321135 0.603635 -C -1.925338 0.092587 0.226851 -O -3.179840 0.140604 0.375548 -N -1.197685 1.194602 -0.029412 -C -1.837523 2.499435 -0.146207 -H 2.891866 -1.807169 0.144826 -H 4.013616 -0.473290 0.391968 -H 3.590530 -0.958780 -1.293324 -H 3.232576 1.977186 -0.697734 -H -1.774690 -3.007531 -0.227838 -H -3.117498 -2.173628 0.590868 -H -1.650701 -2.789785 1.521279 -H -2.301204 2.518160 -1.152477 -H -2.577092 2.569703 0.668278 -H -1.089125 3.304602 0.008092 +C 3.155421 -0.921924 -0.242829 +N 2.112615 0.079111 -0.267515 +C 2.344750 1.385553 -0.490762 +N 1.161461 2.031270 -0.445451 +C 0.170354 1.148988 -0.194636 +C 0.788163 -0.080613 -0.084805 +C 0.011676 -1.188746 0.174044 +O 0.546459 -2.320227 0.279146 +N -1.316092 -1.084784 0.317706 +C -2.096312 -2.269363 0.588443 +C -1.899719 0.124674 0.206789 +O -3.162782 0.206882 0.345928 +N -1.164126 1.222735 -0.045651 +C -1.788545 2.548807 -0.169106 +H 2.840110 -1.887169 0.153953 +H 4.009809 -0.584351 0.409568 +H 3.608545 -1.042831 -1.269060 +H 3.272846 1.908576 -0.680298 +H -1.822902 -3.019798 -0.184157 +H -3.171311 -2.099407 0.517146 +H -1.789024 -2.724624 1.565110 +H -2.252846 2.575984 -1.161664 +H -2.516261 2.654328 0.680454 +H -1.042290 3.336930 -0.002351 24 conf 2 -C 2.953954 -1.488064 -0.277731 -N 2.129682 -0.333875 -0.067534 -C 2.615859 0.901267 0.157646 -N 1.559097 1.747015 0.311582 -C 0.422535 1.044680 0.183381 -C 0.790173 -0.260874 -0.054476 -C -0.215285 -1.187466 -0.223521 -O 0.089885 -2.380312 -0.440853 -N -1.505785 -0.839092 -0.160271 -C -2.594061 -1.806073 -0.336690 -C -1.793638 0.450146 0.074627 -O -3.015524 0.783138 0.135088 -N -0.873899 1.407117 0.249194 -C -1.253239 2.785991 0.500393 -H 3.732052 -1.602543 0.530578 -H 3.529814 -1.379657 -1.225582 -H 2.423997 -2.432565 -0.311118 -H 3.638378 1.248491 0.221105 -H -3.199504 -1.890703 0.610738 -H -3.242216 -1.462127 -1.152205 -H -2.138513 -2.811634 -0.511172 -H -0.373575 3.386052 0.757086 -H -1.933438 2.867216 1.387317 -H -1.746748 3.253870 -0.357582 +C 2.931893 -1.538245 -0.071079 +N 2.121490 -0.343519 -0.001855 +C 2.637787 0.895695 0.092425 +N 1.600316 1.773489 0.135960 +C 0.448282 1.074752 0.068537 +C 0.781173 -0.259599 -0.018256 +C -0.232529 -1.189912 -0.099409 +O 0.079646 -2.404365 -0.178251 +N -1.520340 -0.795707 -0.093474 +C -2.563836 -1.800739 -0.180295 +C -1.850116 0.503468 -0.009060 +O -3.068428 0.822125 -0.007195 +N -0.851724 1.402327 0.069661 +C -1.223624 2.801621 0.160299 +H 3.755818 -1.459988 0.671749 +H 3.400941 -1.588895 -1.064397 +H 2.392726 -2.466156 0.154400 +H 3.691353 1.183900 0.129809 +H -3.094727 -1.834507 0.803897 +H -3.347512 -1.513603 -0.926820 +H -2.146486 -2.796101 -0.365200 +H -0.328254 3.417233 0.442787 +H -1.926893 2.929265 1.030935 +H -1.686955 3.187462 -0.745167 24 conf 3 -C 3.061473 -1.246319 0.220751 -N 2.145963 -0.103418 0.199035 -C 2.502172 1.196463 0.305938 -N 1.373740 1.917549 0.240346 -C 0.304544 1.105009 0.093794 -C 0.804721 -0.187149 0.067983 -C -0.108344 -1.209095 -0.075682 -O 0.366487 -2.385336 -0.097333 -N -1.417187 -0.956646 -0.184708 -C -2.313990 -2.092112 -0.333234 -C -1.904377 0.299877 -0.159684 -O -3.146343 0.537120 -0.263280 -N -1.036375 1.332159 -0.019677 -C -1.539788 2.713407 0.010883 -H 2.661755 -2.120347 0.732909 -H 3.996084 -0.941409 0.758292 -H 3.409229 -1.483016 -0.821792 -H 3.499206 1.555274 0.420109 -H -1.862825 -2.799075 -1.042119 -H -2.483434 -2.526265 0.674165 -H -3.327406 -1.722875 -0.666954 -H -2.544247 2.699210 0.475558 -H -0.797981 3.341932 0.516183 -H -1.643076 3.075058 -1.051483 +C 3.009836 -1.277714 0.331090 +N 2.137339 -0.108473 0.235746 +C 2.497235 1.188219 0.274868 +N 1.381347 1.933101 0.153029 +C 0.309615 1.142161 0.036188 +C 0.798626 -0.154014 0.089690 +C -0.072749 -1.222695 -0.005244 +O 0.371013 -2.380686 0.043308 +N -1.381383 -0.960397 -0.148038 +C -2.310392 -2.085117 -0.249345 +C -1.876583 0.300842 -0.202208 +O -3.103980 0.543815 -0.336135 +N -1.012787 1.353002 -0.108100 +C -1.529656 2.703084 -0.164619 +H 2.587901 -2.095460 0.915728 +H 3.944257 -0.960526 0.846714 +H 3.357911 -1.588036 -0.697208 +H 3.535298 1.535492 0.388101 +H -1.872994 -2.840107 -0.932280 +H -2.536304 -2.500791 0.774037 +H -3.291026 -1.709299 -0.659048 +H -2.479750 2.820970 0.397326 +H -0.770282 3.391311 0.264743 +H -1.692491 2.971318 -1.248345 24 conf 4 -C 3.323398 0.087549 0.047313 -N 2.051996 -0.614244 0.110282 -C 1.932090 -1.945730 0.261095 -N 0.613770 -2.257051 0.278745 -C -0.085555 -1.141188 0.141441 -C 0.807476 -0.106107 0.035117 -C 0.335188 1.172951 -0.117774 -O 1.157358 2.128881 -0.216002 -N -0.984872 1.425731 -0.164730 -C -1.532683 2.752685 -0.324153 -C -1.829354 0.383930 -0.056972 -O -3.060147 0.585439 -0.096835 -N -1.417827 -0.888358 0.094313 -C -2.368790 -2.002610 0.208861 -H 3.221509 1.068197 -0.502939 -H 4.056323 -0.483593 -0.595518 -H 3.797276 0.193662 1.033303 -H 2.688536 -2.710929 0.359024 -H -0.731480 3.498951 -0.491026 -H -2.152923 2.710934 -1.249857 -H -2.122658 2.991227 0.583199 -H -2.447614 -2.515218 -0.794428 -H -3.328456 -1.600602 0.538938 -H -1.922560 -2.734509 0.918604 +C 3.302583 0.068570 -0.022959 +N 2.040150 -0.671336 0.089601 +C 1.925998 -1.997688 0.276313 +N 0.613169 -2.287923 0.326202 +C -0.074826 -1.127590 0.168384 +C 0.824936 -0.097383 0.017672 +C 0.349837 1.182532 -0.158399 +O 1.140647 2.131109 -0.296907 +N -0.985594 1.414983 -0.181615 +C -1.506004 2.760736 -0.366600 +C -1.870966 0.396654 -0.032670 +O -3.102020 0.646259 -0.059025 +N -1.415289 -0.871627 0.141907 +C -2.356392 -1.988497 0.305051 +H 3.177191 1.015463 -0.570985 +H 4.037125 -0.524902 -0.641852 +H 3.787796 0.168988 0.969566 +H 2.758717 -2.690471 0.367583 +H -0.709097 3.461373 -0.626136 +H -2.204269 2.709017 -1.221876 +H -2.043092 3.039065 0.570028 +H -2.438983 -2.523827 -0.685835 +H -3.324418 -1.535159 0.588702 +H -1.927199 -2.678346 1.043851 24 conf 5 -C 3.136843 1.058468 -0.146270 -N 2.162560 -0.013265 0.000808 -C 2.417410 -1.302808 0.210815 -N 1.251829 -2.002368 0.294558 -C 0.246073 -1.137239 0.134339 -C 0.827768 0.113443 -0.050151 -C 0.005965 1.203953 -0.241786 -O 0.448468 2.375419 -0.416963 -N -1.346300 1.016463 -0.243420 -C -2.235904 2.170314 -0.446649 -C -1.898152 -0.191715 -0.064968 -O -3.141840 -0.291685 -0.077951 -N -1.093695 -1.251166 0.121351 -C -1.658973 -2.590083 0.320176 -H 2.729572 1.935496 -0.675898 -H 3.980863 0.648911 -0.735270 -H 3.533896 1.342449 0.872314 -H 3.433896 -1.690976 0.295770 -H -3.081920 1.862533 -1.097372 -H -2.647172 2.386060 0.560274 -H -1.679772 3.032346 -0.852110 -H -0.908179 -3.349896 0.107071 -H -2.617173 -2.682081 -0.196792 -H -1.866063 -2.642571 1.427161 +C 3.160399 1.041887 -0.233697 +N 2.175969 -0.025537 -0.043527 +C 2.429076 -1.324478 0.192257 +N 1.262616 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