KalziumGLWidget::KalziumGLWidget(QWidget *parent) : Avogadro::GLWidget(parent),
m_lastEngine1(0), m_lastEngine2(0)
{
// work around a bug in OpenBabel: the chemical data files parsing
// is dependent on the LC_NUMERIC locale.
m_lc_numeric = QByteArray(setlocale(LC_NUMERIC, 0));
setlocale(LC_NUMERIC, "C");
// Prevent What's this from intercepting right mouse clicks
setContextMenuPolicy(Qt::PreventContextMenu);
// Load the tools and set navigate as the default
// first set the Avogadro plugin directory,
// avoiding overwriting an already set envvar
static bool s_pluginDirSet = false;
if (!s_pluginDirSet) {
if (qgetenv("AVOGADRO_PLUGINS").isEmpty()) {
qputenv("AVOGADRO_PLUGINS", AVOGADRO_PLUGIN_DIR);
}
s_pluginDirSet = true;
}
Avogadro::PluginManager *manager = Avogadro::PluginManager::instance();
manager->loadFactories();
Avogadro::ToolGroup* tools = new Avogadro::ToolGroup(this);
tools->append(manager->tools(this));
tools->setActiveTool("Navigate");
setToolGroup(tools);
// Set the default engine to be active
loadDefaultEngines();
// Set the default quality level to high
setQuality(2);
setMolecule(new Avogadro::Molecule(this));
update();
}
ThreeDMolDialog::ThreeDMolDialog(QtGui::Molecule *mol, QWidget *parent_)
: QDialog(parent_),
m_molecule(NULL),
m_ui(new Ui::ThreeDMolDialog)
{
m_ui->setupUi(this);
setMolecule(mol);
}
bool KalziumGLWidget::openFile(const QString &file)
{
Avogadro::Molecule* mol = OpenBabel2Wrapper::readMolecule(file);
if (!mol) {
return false;
}
Avogadro::Molecule* oldmol = molecule();
if (oldmol) {
oldmol->deleteLater();
}
setMolecule(mol);
update();
return true;
}
// --- Construction and Destruction ---------------------------------------- //
OplsAtomTyper::OplsAtomTyper(const chemkit::Molecule *molecule)
: chemkit::AtomTyper("opls")
{
setMolecule(molecule);
}
