Searched refs:residueInteractions (Results 1 – 12 of 12) sorted by relevance
31 if (residueInteractions.size()) {34 for (auto& residueInteraction : residueInteractions) {
693 for (auto interaction : res->residueInteractions) { in setupInteractionsProteinOnly()794 sketcherMinimizerMolecule* molecule, bool residueInteractions, in scoreClashes() argument805 E += scoreCrossBonds(molecule, residueInteractions); in scoreClashes()828 residueInteractions = false; in scoreCrossBonds()866 if (m_residueInteractions.size() && residueInteractions) { in scoreCrossBonds()868 if (r->residueInteractions.size() > 1) { in scoreCrossBonds()870 ri1 < r->residueInteractions.size() - 1; ri1++) { in scoreCrossBonds()872 ri2 < r->residueInteractions.size(); ri2++) { in scoreCrossBonds()875 r->residueInteractions[ri1]->endAtom; in scoreCrossBonds()877 r->residueInteractions[ri2]->endAtom; in scoreCrossBonds()[all …]
115 atom->residueInteractions.clear(); in assignBondsAndNeighbors()133 bond->startAtom->residueInteractions.push_back(bond); in assignBondsAndNeighbors()138 bond->endAtom->residueInteractions.push_back(bond); in assignBondsAndNeighbors()
156 bool residueInteractions = false,161 bool residueInteractions = false) const;
128 std::vector<sketcherMinimizerBond*> residueInteractions; variable
1122 for (auto interaction : residue->residueInteractions) { in computeChainsStartingPositionsMetaMol()1176 for (auto interaction : res->residueInteractions) { in shortenInteractions()1197 return firstRes->residueInteractions.size() > in orderResiduesOfChains()1198 secondRes->residueInteractions.size(); in orderResiduesOfChains()1294 interactionsOfFirst += res->residueInteractions.size(); in placeResiduesInCrowns()1297 interactionsOfSecond += res->residueInteractions.size(); in placeResiduesInCrowns()
647 for (auto interaction : res->residueInteractions) { in setupInteractionsProteinOnly()769 sketcherMinimizerMolecule* molecule, bool residueInteractions, in scoreClashes() argument780 E += scoreCrossBonds(molecule, residueInteractions); in scoreClashes()803 residueInteractions = false; in scoreCrossBonds()839 if (_residueInteractions.size() && residueInteractions) { in scoreCrossBonds()841 if (r->residueInteractions.size() > 1) { in scoreCrossBonds()843 ri1 < r->residueInteractions.size() - 1; ri1++) { in scoreCrossBonds()845 ri2 < r->residueInteractions.size(); ri2++) { in scoreCrossBonds()848 r->residueInteractions[ri1]->endAtom; in scoreCrossBonds()850 r->residueInteractions[ri2]->endAtom; in scoreCrossBonds()[all …]
158 bool residueInteractions = false,163 bool residueInteractions = false) const;
1071 for (auto interaction : residue->residueInteractions) { in computeChainsStartingPositionsMetaMol()1127 for (auto interaction : res->residueInteractions) { in shortenInteractions()1149 return firstRes->residueInteractions.size() > in orderResiduesOfChains()1150 secondRes->residueInteractions.size(); in orderResiduesOfChains()1246 interactionsOfFirst += res->residueInteractions.size(); in placeResiduesInCrowns()1249 interactionsOfSecond += res->residueInteractions.size(); in placeResiduesInCrowns()