void MolconvWindow::newGroup() { std::string newGroupName = d->m_NewGroupDialog->groupName(); std::vector<bool> members = d->m_NewGroupDialog->molecules(); if (d->m_NewGroupDialog->isStack()) { d->m_MoleculeGroups.push_back(new molconv::MoleculeStack(newGroupName)); for (int i = 0; i < nMolecules(); i++) if (members.at(i)) { static_cast<molconv::MoleculeStack*>(d->m_MoleculeGroups.back())->addMolecule(getMol(i), molconv::zVec); getMol(i)->addToGroup(d->m_MoleculeGroups.back()); } } else { d->m_MoleculeGroups.push_back(new molconv::MoleculeGroup(newGroupName)); for (int i = 0; i < nMolecules(); i++) if (members.at(i)) { d->m_MoleculeGroups.back()->addMolecule(getMol(i)); getMol(i)->addToGroup(d->m_MoleculeGroups.back()); } } d->m_ListOfMolecules->insertGroup(d->m_MoleculeGroups.back()); }
int MolInst::getNumRes() const { return getMol()->getNumRes() * getNum(); }
int MolInst::getNumDihedrals() const { return getMol()->getNumDihedrals() * getNum(); }