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initial attempt to allow viewing molecules.

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This commit is contained in:
Axel Kohlmeyer
2025-04-10 08:23:04 -04:00
parent f2bf0d0a8b
commit bc031bdd7a
2 changed files with 74 additions and 8 deletions
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80
tools/lammps-gui/imageviewer.cpp
View File

@ -139,8 +139,8 @@ ImageViewer::ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QWidge
QDialog(parent), menuBar(new QMenuBar), imageLabel(new QLabel), scrollArea(new QScrollArea),
buttonBox(nullptr), scaleFactor(1.0), atomSize(1.0), saveAsAct(nullptr), copyAct(nullptr),
cmdAct(nullptr), zoomInAct(nullptr), zoomOutAct(nullptr), normalSizeAct(nullptr),
lammps(_lammps), group("all"), filename(fileName), useelements(false), usediameter(false),
usesigma(false)
lammps(_lammps), group("all"), molecule("none"), filename(fileName), useelements(false),
usediameter(false), usesigma(false)
{
imageLabel->setBackgroundRole(QPalette::Base);
imageLabel->setSizePolicy(QSizePolicy::Ignored, QSizePolicy::Ignored);
@ -239,19 +239,30 @@ ImageViewer::ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QWidge
recenter->setToolTip("Recenter on group");
auto *reset = new QPushButton(QIcon(":/icons/gtk-zoom-fit.png"), "");
reset->setToolTip("Reset view to defaults");
auto *combo = new QComboBox;
combo->setObjectName("group");
combo->setToolTip("Select group to display");
combo->setObjectName("group");
int ngroup = lammps->id_count("group");
constexpr int BUFLEN = 256;
char gname[BUFLEN];
auto *combo = new QComboBox;
combo->setToolTip("Select group to display");
combo->setObjectName("group");
int ngroup = lammps->id_count("group");
for (int i = 0; i < ngroup; ++i) {
memset(gname, 0, BUFLEN);
lammps->id_name("group", i, gname, BUFLEN);
combo->addItem(gname);
}
auto *molbox = new QComboBox;
molbox->setToolTip("Select molecule to display");
molbox->setObjectName("molecule");
molbox->addItem("none");
int nmols = lammps->id_count("molecule");
for (int i = 0; i < nmols; ++i) {
memset(gname, 0, BUFLEN);
lammps->id_name("molecule", i, gname, BUFLEN);
molbox->addItem(gname);
}
auto *menuLayout = new QHBoxLayout;
auto *buttonLayout = new QHBoxLayout;
auto *topLayout = new QVBoxLayout;
@ -272,6 +283,8 @@ ImageViewer::ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QWidge
menuLayout->addWidget(dummy1);
menuLayout->addWidget(new QLabel(" Group: "));
menuLayout->addWidget(combo);
menuLayout->addWidget(new QLabel(" Molecule: "));
menuLayout->addWidget(molbox);
buttonLayout->addWidget(dummy2);
buttonLayout->addWidget(dossao);
buttonLayout->addWidget(doanti);
@ -304,6 +317,7 @@ ImageViewer::ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QWidge
connect(recenter, &QPushButton::released, this, &ImageViewer::do_recenter);
connect(reset, &QPushButton::released, this, &ImageViewer::reset_view);
connect(combo, SIGNAL(currentIndexChanged(int)), this, SLOT(change_group(int)));
connect(molbox, SIGNAL(currentIndexChanged(int)), this, SLOT(change_molecule(int)));
mainLayout->addLayout(topLayout);
mainLayout->addWidget(scrollArea);
@ -529,16 +543,60 @@ void ImageViewer::cmd_to_clipboard()
void ImageViewer::change_group(int)
{
auto *box = findChild<QComboBox *>("group");
if (box) group = box->currentText();
group = box ? box->currentText() : "all";
// reset molecule to "none" when changing group
box = findChild<QComboBox *>("molecule");
if (box && (box->currentIndex() > 0)) {
box->setCurrentIndex(0); // triggers call to createImage()
} else {
createImage();
}
}
void ImageViewer::change_molecule(int)
{
auto *box = findChild<QComboBox *>("molecule");
molecule = box ? box->currentText() : "none";
createImage();
}
// This function creates a visualization of the current system using the
// "dump image" command and reads and displays the renderd image.
// To visualize molecules we create new atoms with create_atoms and
// put them into a new, temporary group and then visualize that group.
// After rendering the image, the atoms and group are deleted.
// to update bond data, we also need to issue a "run 0" command.
void ImageViewer::createImage()
{
auto *renderstatus = findChild<QLabel *>("renderstatus");
if (renderstatus) renderstatus->setEnabled(true);
repaint();
QString oldgroup = group;
if (molecule != "none") {
// get center of box
double *boxlo, *boxhi, xmid, ymid, zmid;
boxlo = (double *)lammps->extract_global("boxlo");
boxhi = (double *)lammps->extract_global("boxhi");
if (boxlo && boxhi) {
xmid = 0.5 * (boxhi[0] + boxlo[0]);
ymid = 0.5 * (boxhi[1] + boxlo[1]);
zmid = 0.5 * (boxhi[2] + boxlo[2]);
} else {
xmid = ymid = zmid = 0.0;
}
QString molcreate = "create_atoms 0 single %1 %2 %3 mol %4 312944 group %5 units box";
group = "imgviewer_tmp_mol";
lammps->command(molcreate.arg(xmid).arg(ymid).arg(zmid).arg(molecule).arg(group));
lammps->command("run 0 post no");
}
QSettings settings;
QString dumpcmd = QString("write_dump ") + group + " image ";
QDir dumpdir(QDir::tempPath());
@ -683,6 +741,12 @@ void ImageViewer::createImage()
imageLabel->adjustSize();
if (renderstatus) renderstatus->setEnabled(false);
repaint();
if (molecule != "none") {
lammps->command(QString("delete_atoms group %1 compress no").arg(group));
lammps->command(QString("group %1 delete").arg(group));
group = oldgroup;
}
}
void ImageViewer::saveAs()

2
tools/lammps-gui/imageviewer.h
View File

@ -60,6 +60,7 @@ private slots:
void do_recenter();
void cmd_to_clipboard();
void change_group(int);
void change_molecule(int);
public:
void createImage();
@ -89,6 +90,7 @@ private:
LammpsWrapper *lammps;
QString group;
QString molecule;
QString filename;
QString last_dump_cmd;
int xsize, ysize;