ZMatrixDialog::ZMatrixDialog(QWidget *parent, Qt::WindowFlags) :
QDialog(parent), m_zMatrixModel(new ZMatrixModel), m_molecule(0)
{
setWindowFlags(Qt::Dialog | Qt::Tool);
ui.setupUi(this);
ui.tableView->setModel(m_zMatrixModel);
QHeaderView *horizontal = ui.tableView->horizontalHeader();
horizontal->setResizeMode(QHeaderView::Stretch);
QHeaderView *vertical = ui.tableView->verticalHeader();
vertical->setResizeMode(QHeaderView::Stretch);
// Connect our signals and slots...
connect(ui.addButton, SIGNAL(clicked()), this, SLOT(addAtom()));
connect(ui.removeButton, SIGNAL(clicked()), this, SLOT(removeAtom()));
}
void Molecule::removeHydrogens(Atom *atom)
{
if (atom) {
// Delete any connected hydrogen atoms
QList<unsigned long> neighbors = atom->neighbors();
foreach (unsigned long a, neighbors) {
Atom *nbrAtom = atomById(a);
// we need to check if the atom still exists
if (nbrAtom) {
if (nbrAtom->isHydrogen()) {
removeAtom(a);
}
}
else {
qDebug() << "Error, atom advertising deleted neighbor" << atom->id()
<< a;
}
}
}
void Molecule::removeAtom(unsigned long id)
{
removeAtom(atomById(id));
}
