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enable spacefilling sphere option also for systems with per-atom radius

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This commit is contained in:
Axel Kohlmeyer
2023-10-11 18:15:13 -04:00
parent 6f38fa090a
commit fbdd61e28c
2 changed files with 10 additions and 6 deletions
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14
tools/lammps-gui/imageviewer.cpp
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@ -131,7 +131,7 @@ static const QString blank(" ");
ImageViewer::ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QWidget *parent) :
QDialog(parent), menuBar(new QMenuBar), imageLabel(new QLabel), scrollArea(new QScrollArea),
lammps(_lammps), group("all"), filename(fileName), useelements(false)
lammps(_lammps), group("all"), filename(fileName), useelements(false), usediameter(false)
{
imageLabel->setBackgroundRole(QPalette::Base);
imageLabel->setSizePolicy(QSizePolicy::Ignored, QSizePolicy::Ignored);
@ -268,7 +268,7 @@ ImageViewer::ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QWidge
// properties directly since lookup in reset_view() will have failed
dobox->setChecked(showbox);
dovdw->setChecked(vdwfactor > 1.0);
dovdw->setEnabled(useelements);
dovdw->setEnabled(useelements || usediameter);
doaxes->setChecked(showaxes);
dossao->setChecked(usessao);
doanti->setChecked(antialias);
@ -435,7 +435,7 @@ void ImageViewer::createImage()
dumpcmd += "'" + dumpfile.fileName() + "'";
settings.beginGroup("snapshot");
int hhrot = (hrot > 180) ? 360 - hrot : hrot;
int hhrot = (hrot > 180) ? 360 - hrot : hrot;
// determine elements from masses and set their covalent radii
int ntypes = lammps->extract_setting("ntypes");
@ -454,9 +454,10 @@ void ImageViewer::createImage()
adiams += QString("adiam %1 %2 ").arg(i).arg(vdwfactor * pte_vdw_radius[idx]);
}
}
usediameter = lammps->extract_setting("radius_flag") != 0;
// adjust pushbutton state and clear adiams string to disable VDW display, if needed
if (useelements) {
if (useelements || usediameter) {
auto *button = findChild<QPushButton *>("vdw");
if (button) button->setEnabled(true);
} else {
@ -469,7 +470,10 @@ void ImageViewer::createImage()
dumpcmd += blank + "element";
else
dumpcmd += blank + settings.value("color", "type").toString();
dumpcmd += blank + settings.value("diameter", "type").toString();
if (usediameter && (vdwfactor > 1.0))
dumpcmd += blank + "diameter";
else
dumpcmd += blank + settings.value("diameter", "type").toString();
dumpcmd += QString(" size %1 %2").arg(xsize).arg(ysize);
dumpcmd += QString(" zoom %1").arg(zoom);
dumpcmd += " shiny 0.5 ";