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();
}
