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enable/disable VDW mode pushbutton depending on whether valid element info is present

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This commit is contained in:
Axel Kohlmeyer
2023-08-21 13:24:12 -04:00
parent 1d749594cb
commit 532e365331
2 changed files with 18 additions and 6 deletions
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22
tools/lammps-gui/imageviewer.cpp
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@ -58,7 +58,7 @@ static const QString blank(" ");
ImageViewer::ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QWidget *parent) :
QDialog(parent), imageLabel(new QLabel), scrollArea(new QScrollArea), menuBar(new QMenuBar),
lammps(_lammps), group("all"), filename(fileName)
lammps(_lammps), group("all"), filename(fileName), useelements(false)
{
imageLabel->setBackgroundRole(QPalette::Base);
imageLabel->setSizePolicy(QSizePolicy::Ignored, QSizePolicy::Ignored);
@ -194,8 +194,11 @@ ImageViewer::ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QWidge
createActions();
reset_view();
// layout has not yet be established, so we need to fix up some pushbutton
// properties directly since lookup in reset_view() will have failed
dobox->setChecked(showbox);
dovdw->setChecked(vdwfactor > 1.0);
dovdw->setEnabled(useelements);
doaxes->setChecked(showaxes);
dossao->setChecked(usessao);
doanti->setChecked(antialias);
@ -376,17 +379,26 @@ void ImageViewer::createImage()
QString units = (const char *)lammps->extract_global("units");
QString elements = "element ";
QString adiams;
bool unknown_elements = false;
useelements = false;
if ((units == "real") || (units == "metal")) {
useelements = true;
for (int i = 1; i <= ntypes; ++i) {
int idx = get_pte_from_mass(masses[i]);
if (idx == 0) unknown_elements = true;
if (idx == 0) useelements = false;
elements += QString(pte_label[idx]) + blank;
adiams += QString("adiam %1 %2 ").arg(i).arg(vdwfactor * pte_vdw_radius[idx]);
}
}
// could not detect (some) elements. clear adiams string to disable VDW display
if (unknown_elements) adiams.clear();
// adjust pushbutton state and clear adiams string to disable VDW display, if needed
if (useelements) {
auto *button = findChild<QPushButton *>("vdw");
if (button) button->setEnabled(true);
} else {
adiams.clear();
auto *button = findChild<QPushButton *>("vdw");
if (button) button->setEnabled(false);
}
if (!adiams.isEmpty())
dumpcmd += blank + "element";