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add option to toggle between VDW style representation and licorice style

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This commit is contained in:
Axel Kohlmeyer
2023-08-17 01:20:07 -04:00
parent 23f9615ef2
commit b2a8bc07a0
4 changed files with 55 additions and 23 deletions
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54
tools/lammps-gui/imageviewer.cpp
View File

@ -78,6 +78,7 @@ ImageViewer::ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QWidge
QSettings settings;
vdwfactor = 0.4;
auto *renderstatus = new QLabel(QString());
auto pix = QPixmap(":/emblem-photos.png");
renderstatus->setPixmap(pix.scaled(22, 22, Qt::KeepAspectRatio));
@ -106,6 +107,9 @@ ImageViewer::ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QWidge
auto *doanti = new QPushButton(QIcon(":/antialias.png"), "");
doanti->setCheckable(true);
doanti->setToolTip("Toggle anti-aliasing");
auto *dovdw = new QPushButton(QIcon(":/vdw-style.png"), "");
dovdw->setCheckable(true);
dovdw->setToolTip("Toggle VDW style representation");
auto *dobox = new QPushButton(QIcon(":/system-box.png"), "");
dobox->setCheckable(true);
dobox->setToolTip("Toggle displaying box");
@ -145,6 +149,7 @@ ImageViewer::ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QWidge
menuLayout->addWidget(yval);
menuLayout->addWidget(dossao);
menuLayout->addWidget(doanti);
menuLayout->addWidget(dovdw);
menuLayout->addWidget(dobox);
menuLayout->addWidget(doaxes);
menuLayout->addWidget(zoomin);
@ -159,6 +164,7 @@ ImageViewer::ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QWidge
connect(dossao, &QPushButton::released, this, &ImageViewer::toggle_ssao);
connect(doanti, &QPushButton::released, this, &ImageViewer::toggle_anti);
connect(dovdw, &QPushButton::released, this, &ImageViewer::toggle_vdw);
connect(dobox, &QPushButton::released, this, &ImageViewer::toggle_box);
connect(doaxes, &QPushButton::released, this, &ImageViewer::toggle_axes);
connect(zoomin, &QPushButton::released, this, &ImageViewer::do_zoom_in);
@ -178,6 +184,7 @@ ImageViewer::ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QWidge
reset_view();
dobox->setChecked(showbox);
dovdw->setChecked(vdwfactor > 1.0);
doaxes->setChecked(showaxes);
dossao->setChecked(usessao);
doanti->setChecked(antialias);
@ -201,6 +208,7 @@ void ImageViewer::reset_view()
zoom = settings.value("zoom", 1.0).toDouble();
hrot = settings.value("hrot", 60).toInt();
vrot = settings.value("vrot", 30).toInt();
vdwfactor = settings.value("vdwstyle", false).toBool() ? 1.6 : 0.5;
showbox = settings.value("box", true).toBool();
showaxes = settings.value("axes", false).toBool();
usessao = settings.value("ssao", false).toBool();
@ -223,8 +231,10 @@ void ImageViewer::reset_view()
button = qobject_cast<QPushButton *>(lo->itemAt(7)->widget());
button->setChecked(antialias);
button = qobject_cast<QPushButton *>(lo->itemAt(8)->widget());
button->setChecked(showbox);
button->setChecked(vdwfactor > 1.0);
button = qobject_cast<QPushButton *>(lo->itemAt(9)->widget());
button->setChecked(showbox);
button = qobject_cast<QPushButton *>(lo->itemAt(10)->widget());
button->setChecked(showaxes);
// grab the last entry -> group selector
auto *cb = qobject_cast<QComboBox *>(lo->itemAt(lo->count() - 1)->widget());
@ -261,6 +271,17 @@ void ImageViewer::toggle_anti()
createImage();
}
void ImageViewer::toggle_vdw()
{
QPushButton *button = qobject_cast<QPushButton *>(sender());
if (vdwfactor > 1.0)
vdwfactor = 0.4;
else
vdwfactor = 1.6;
button->setChecked(vdwfactor > 1.0);
createImage();
}
void ImageViewer::toggle_box()
{
QPushButton *button = qobject_cast<QPushButton *>(sender());
@ -333,19 +354,6 @@ void ImageViewer::createImage()
if (lo) qobject_cast<QLabel *>(lo->itemAt(1)->widget())->setEnabled(true);
this->repaint();
int ntypes = lammps->extract_setting("ntypes");
double *masses = (double *)lammps->extract_atom("mass");
QString units = (const char *)lammps->extract_global("units");
QString elements = "element ";
QString adiams;
if ((units == "real") || (units == "metal")) {
for (int i = 1; i <= ntypes; ++i) {
int idx = get_pte_from_mass(masses[i]);
elements += QString(pte_label[idx]) + blank;
adiams += QString("adiam %1 %2 ").arg(i).arg(pte_vdw_radius[idx]);
}
}
QSettings settings;
QString dumpcmd = QString("write_dump ") + group + " image ";
QDir dumpdir(QDir::tempPath());
@ -358,6 +366,20 @@ void ImageViewer::createImage()
int tmpysize = ysize * aa;
int hhrot = (hrot > 180) ? 360 - hrot : hrot;
// determine elements from masses and set their covalent radii
int ntypes = lammps->extract_setting("ntypes");
double *masses = (double *)lammps->extract_atom("mass");
QString units = (const char *)lammps->extract_global("units");
QString elements = "element ";
QString adiams;
if ((units == "real") || (units == "metal")) {
for (int i = 1; i <= ntypes; ++i) {
int idx = get_pte_from_mass(masses[i]);
elements += QString(pte_label[idx]) + blank;
adiams += QString("adiam %1 %2 ").arg(i).arg(vdwfactor * pte_vdw_radius[idx]);
}
}
if (!adiams.isEmpty())
dumpcmd += blank + "element";
else
@ -365,7 +387,7 @@ void ImageViewer::createImage()
dumpcmd += blank + settings.value("diameter", "type").toString();
dumpcmd += QString(" size ") + QString::number(tmpxsize) + blank + QString::number(tmpysize);
dumpcmd += QString(" zoom ") + QString::number(zoom);
dumpcmd += " shiny 0.5 ";
dumpcmd += " shiny 0.5 bond atom 0.4 ";
if (lammps->extract_setting("dimension") == 3) {
dumpcmd += QString(" view ") + QString::number(hhrot) + blank + QString::number(vrot);
@ -383,7 +405,7 @@ void ImageViewer::createImage()
dumpcmd += " modify boxcolor " + settings.value("boxcolor", "yellow").toString();
dumpcmd += " backcolor " + settings.value("background", "black").toString();
if (!adiams.isEmpty()) dumpcmd += blank + elements + blank + adiams;
if (!adiams.isEmpty()) dumpcmd += blank + elements + blank + adiams + blank;
settings.endGroup();
lammps->command(dumpcmd.toLocal8Bit());