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avoid write_dump image failing when not all elements can be recognized

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Axel Kohlmeyer
2023-08-21 12:26:08 -04:00
parent 3192b11cb8
commit 1d749594cb
1 changed files with 5 additions and 1 deletions
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4
tools/lammps-gui/imageviewer.cpp
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@ -376,13 +376,17 @@ void ImageViewer::createImage()
QString units = (const char *)lammps->extract_global("units"); QString units = (const char *)lammps->extract_global("units");
QString elements = "element "; QString elements = "element ";
QString adiams; QString adiams;
bool unknown_elements = false;
if ((units == "real") || (units == "metal")) { if ((units == "real") || (units == "metal")) {
for (int i = 1; i <= ntypes; ++i) { for (int i = 1; i <= ntypes; ++i) {
int idx = get_pte_from_mass(masses[i]); int idx = get_pte_from_mass(masses[i]);
if (idx == 0) unknown_elements = true;
elements += QString(pte_label[idx]) + blank; elements += QString(pte_label[idx]) + blank;
adiams += QString("adiam %1 %2 ").arg(i).arg(vdwfactor * pte_vdw_radius[idx]); 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();
if (!adiams.isEmpty()) if (!adiams.isEmpty())
dumpcmd += blank + "element"; dumpcmd += blank + "element";