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void enlarge(String& text, Size size)
{
if (text.size() > size)
{
text.truncate(size);
return;
}
while (text.size() < size) text = String(" ") + text;
}
void write()
{
File file("out.mrk", std::ios::out);
System& system = *(System*) *getCompositeManager().begin();
file << "***" << std::endl;
file << "***" << std::endl;
String tmp = String(system.countAtoms());
enlarge(tmp, 5);
file << tmp;
tmp = String(system.countBonds());
enlarge(tmp, 6);
file << tmp << std::endl;
HashMap<Atom*, Position> map;
char buf[40];
Position at_nr = 1;
AtomIterator ait = system.beginAtom();
for(; +ait; ++ait)
{
Atom& atom = *ait;
sprintf(buf, "%.4f", atom.getPosition().x);
tmp = buf;
tmp.trimRight();
enlarge(tmp, 10);
file << tmp;
sprintf(buf, "%.4f", atom.getPosition().y);
tmp = buf;
enlarge(tmp, 11);
file << tmp;
sprintf(buf, "%.4f", atom.getPosition().z);
tmp = buf;
enlarge(tmp, 11);
file << tmp;
tmp = String(atom.getElement().getAtomicNumber());
enlarge(tmp, 6);
file << tmp;
tmp = String(atom.getType());
enlarge(tmp, 3);
file << tmp;
tmp = String(atom.getFormalCharge());
enlarge(tmp, 2);
file << tmp;
tmp = String(at_nr);
enlarge(tmp, 6);
file << tmp;
tmp = String(atom.getName());
enlarge(tmp, 2);
enlarge(tmp, 3);
file << tmp;
file << " XXX";
sprintf(buf, "%.4f", atom.getCharge());
tmp = buf;
enlarge(tmp, 11);
file << tmp;
file << " MMFF" << std::endl;
map[&atom] = at_nr;
at_nr++;
}
Size max_bond = system.countBonds();
Size bond_nr = 0;
AtomBondIterator abit;
BALL_FOREACH_BOND(system, ait, abit)
{
Atom* first = (Atom*)abit->getFirstAtom();
Atom* second = (Atom*)abit->getSecondAtom();
Size order = abit->getOrder();
tmp = map[first];
enlarge(tmp, 5);
file << tmp;
tmp = map[second];
enlarge(tmp, 6);
file << tmp;
tmp = String(order);
enlarge(tmp, 3);
file << tmp;
bond_nr ++;
if (bond_nr % 5 == 0)
{
file << std::endl;
}
else
{
if (bond_nr < max_bond) file << " ";
}
}
file.close();
// Display about dialog
QDialog w;
Ui_AboutDialog about;
about.setupUi(&w);
QString version = QString("QT ") + qVersion() + "(mt)";
about.qt_version_label->setText(version);
QFont font = about.BALLView_version_label->font();
about.BALLView_version_label->setText(QString("BALLView ") + BALL_RELEASE_STRING);
font.setPixelSize(18);
about.BALLView_version_label->setFont(font);
about.BALL_version_label->setText(__DATE__);
w.exec();
}
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