Searched refs:rdkTorsionInstanceVec (Results 1 – 1 of 1) sorted by relevance
428 std::vector<TorsionInstance *> rdkTorsionInstanceVec; in mmffValidationSuite() local1158 rdkTorsionInstanceVec.clear(); in mmffValidationSuite()1184 std::sort(rdkTorsionInstanceVec.begin(), in mmffValidationSuite()1261 error = ((rdkTorsionInstanceVec[j]->iAtomType != in mmffValidationSuite()1263 (rdkTorsionInstanceVec[j]->jAtomType != in mmffValidationSuite()1265 (rdkTorsionInstanceVec[j]->kAtomType != in mmffValidationSuite()1269 (rdkTorsionInstanceVec[j]->ffType != in mmffValidationSuite()1271 (fabs(rdkTorsionInstanceVec[j]->V1 - in mmffValidationSuite()1273 (fabs(rdkTorsionInstanceVec[j]->V2 - in mmffValidationSuite()1275 (fabs(rdkTorsionInstanceVec[j]->V3 - in mmffValidationSuite()[all …]