Searched refs:rdkOopBendInstanceVec (Results 1 – 1 of 1) sorted by relevance
426 std::vector<OopBendInstance *> rdkOopBendInstanceVec; in mmffValidationSuite() local1002 rdkOopBendInstanceVec.clear(); in mmffValidationSuite()1020 rdkOopBendInstanceVec.push_back(oopBendInstance); in mmffValidationSuite()1027 std::sort(rdkOopBendInstanceVec.begin(), in mmffValidationSuite()1092 << rdkOopBendInstanceVec.size() << "\n"; in mmffValidationSuite()1097 error = ((rdkOopBendInstanceVec[j]->iAtomType != in mmffValidationSuite()1099 (rdkOopBendInstanceVec[j]->jAtomType != in mmffValidationSuite()1101 (rdkOopBendInstanceVec[j]->kAtomType != in mmffValidationSuite()1103 (rdkOopBendInstanceVec[j]->lAtomType != in mmffValidationSuite()1105 (fabs(rdkOopBendInstanceVec[j]->koop - in mmffValidationSuite()[all …]