ICODE-ADC/lammps
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color by element when units setting allows it

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This commit is contained in:
Axel Kohlmeyer
2023-08-17 00:41:30 -04:00
parent 37b0ba1d51
commit 23f9615ef2
1 changed files with 21 additions and 3 deletions
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22
tools/lammps-gui/imageviewer.cpp
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@ -333,6 +333,19 @@ 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());
@ -345,11 +358,15 @@ void ImageViewer::createImage()
int tmpysize = ysize * aa;
int hhrot = (hrot > 180) ? 360 - hrot : hrot;
if (!adiams.isEmpty())
dumpcmd += blank + "element";
else
dumpcmd += blank + settings.value("color", "type").toString();
dumpcmd += blank + settings.value("diameter", "type").toString();
dumpcmd += QString(" size ") + QString::number(tmpxsize) + blank + QString::number(tmpysize);
dumpcmd += QString(" zoom ") + QString::number(zoom);
lammps->command(dumpcmd.toLocal8Bit());
dumpcmd += " shiny 0.5 ";
if (lammps->extract_setting("dimension") == 3) {
dumpcmd += QString(" view ") + QString::number(hhrot) + blank + QString::number(vrot);
}
@ -360,12 +377,13 @@ void ImageViewer::createImage()
dumpcmd += QString(" box no 0.0");
if (showaxes)
dumpcmd += QString(" axes yes 0.2 0.025");
dumpcmd += QString(" axes yes 0.5 0.025");
else
dumpcmd += QString(" axes no 0.0 0.0");
dumpcmd += " modify boxcolor " + settings.value("boxcolor", "yellow").toString();
dumpcmd += " backcolor " + settings.value("background", "black").toString();
if (!adiams.isEmpty()) dumpcmd += blank + elements + blank + adiams;
settings.endGroup();
lammps->command(dumpcmd.toLocal8Bit());