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update LAMMPS GUI code with PR 3890 content

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This commit is contained in:
Axel Kohlmeyer
2023-08-17 22:50:10 -04:00
parent 84168fc84d
commit ee16f6503e
24 changed files with 534 additions and 106 deletions
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180
tools/lammps-gui/imageviewer.cpp
View File

@ -22,6 +22,7 @@
#include <QImage>
#include <QImageReader>
#include <QLabel>
#include <QLineEdit>
#include <QMenuBar>
#include <QMessageBox>
#include <QPalette>
@ -31,11 +32,28 @@
#include <QScrollArea>
#include <QScrollBar>
#include <QSettings>
#include <QSpinBox>
#include <QStatusBar>
#include <QVBoxLayout>
#include <QWheelEvent>
#include <QWidgetAction>
#include <cmath>
extern "C" {
#include "periodic_table.h"
static int get_pte_from_mass(double mass)
{
int idx = 0;
for (int i = 0; i < nr_pte_entries; ++i)
if (fabs(mass - pte_mass[i]) < 0.65) idx = i;
if ((mass > 0.0) && (mass < 2.2)) idx = 1;
// discriminate between Cobalt and Nickel. The loop will detect Nickel
if ((mass < 61.24) && (mass > 58.8133)) idx = 27;
return idx;
}
}
static const QString blank(" ");
ImageViewer::ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QWidget *parent) :
@ -58,23 +76,63 @@ ImageViewer::ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QWidge
QVBoxLayout *mainLayout = new QVBoxLayout;
QSettings settings;
vdwfactor = 0.4;
auto *renderstatus = new QLabel(QString());
auto pix = QPixmap(":/emblem-photos.png");
renderstatus->setPixmap(pix.scaled(22, 22, Qt::KeepAspectRatio));
renderstatus->setEnabled(false);
renderstatus->setToolTip("Render status");
settings.beginGroup("snapshot");
auto *xval = new QSpinBox;
xval->setRange(100, 10000);
xval->setStepType(QAbstractSpinBox::AdaptiveDecimalStepType);
xval->setValue(settings.value("xsize", "800").toInt());
xval->setObjectName("xsize");
xval->setToolTip("Set rendered image width");
auto *yval = new QSpinBox;
yval->setRange(100, 10000);
yval->setStepType(QAbstractSpinBox::AdaptiveDecimalStepType);
yval->setValue(settings.value("ysize", "600").toInt());
yval->setObjectName("ysize");
yval->setToolTip("Set rendered image height");
settings.endGroup();
connect(xval, &QAbstractSpinBox::editingFinished, this, &ImageViewer::edit_size);
connect(yval, &QAbstractSpinBox::editingFinished, this, &ImageViewer::edit_size);
auto *dossao = new QPushButton(QIcon(":/hd-img.png"), "");
dossao->setCheckable(true);
dossao->setToolTip("Toggle SSAO rendering");
auto *doanti = new QPushButton(QIcon(":/antialias.png"), "");
doanti->setCheckable(true);
doanti->setToolTip("Toggle anti-aliasing");
auto *dovdw = new QPushButton(QIcon(":/vdw-style.png"), "");
dovdw->setCheckable(true);
dovdw->setToolTip("Toggle VDW style representation");
auto *dobox = new QPushButton(QIcon(":/system-box.png"), "");
dobox->setCheckable(true);
dobox->setToolTip("Toggle displaying box");
auto *doaxes = new QPushButton(QIcon(":/axes-img.png"), "");
doaxes->setCheckable(true);
auto *zoomin = new QPushButton(QIcon(":/gtk-zoom-in.png"), "");
auto *zoomout = new QPushButton(QIcon(":/gtk-zoom-out.png"), "");
auto *rotleft = new QPushButton(QIcon(":/object-rotate-left.png"), "");
doaxes->setToolTip("Toggle displaying axes");
auto *zoomin = new QPushButton(QIcon(":/gtk-zoom-in.png"), "");
zoomin->setToolTip("Zoom in by 10 percent");
auto *zoomout = new QPushButton(QIcon(":/gtk-zoom-out.png"), "");
zoomout->setToolTip("Zoom out by 10 percent");
auto *rotleft = new QPushButton(QIcon(":/object-rotate-left.png"), "");
rotleft->setToolTip("Rotate left by 15 degrees");
auto *rotright = new QPushButton(QIcon(":/object-rotate-right.png"), "");
auto *rotup = new QPushButton(QIcon(":/gtk-go-up.png"), "");
auto *rotdown = new QPushButton(QIcon(":/gtk-go-down.png"), "");
auto *reset = new QPushButton(QIcon(":/gtk-zoom-fit.png"), "");
auto *combo = new QComboBox;
rotright->setToolTip("Rotate right by 15 degrees");
auto *rotup = new QPushButton(QIcon(":/gtk-go-up.png"), "");
rotup->setToolTip("Rotate up by 15 degrees");
auto *rotdown = new QPushButton(QIcon(":/gtk-go-down.png"), "");
rotdown->setToolTip("Rotate down by 15 degrees");
auto *reset = new QPushButton(QIcon(":/gtk-zoom-fit.png"), "");
reset->setToolTip("Reset view to defaults");
auto *combo = new QComboBox;
combo->setObjectName("group");
combo->setToolTip("Select group to display");
int ngroup = lammps->id_count("group");
char gname[64];
for (int i = 0; i < ngroup; ++i) {
@ -84,8 +142,14 @@ ImageViewer::ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QWidge
QHBoxLayout *menuLayout = new QHBoxLayout;
menuLayout->addWidget(menuBar);
menuLayout->addWidget(renderstatus);
menuLayout->addWidget(new QLabel(" Width: "));
menuLayout->addWidget(xval);
menuLayout->addWidget(new QLabel(" Height: "));
menuLayout->addWidget(yval);
menuLayout->addWidget(dossao);
menuLayout->addWidget(doanti);
menuLayout->addWidget(dovdw);
menuLayout->addWidget(dobox);
menuLayout->addWidget(doaxes);
menuLayout->addWidget(zoomin);
@ -100,6 +164,7 @@ ImageViewer::ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QWidge
connect(dossao, &QPushButton::released, this, &ImageViewer::toggle_ssao);
connect(doanti, &QPushButton::released, this, &ImageViewer::toggle_anti);
connect(dovdw, &QPushButton::released, this, &ImageViewer::toggle_vdw);
connect(dobox, &QPushButton::released, this, &ImageViewer::toggle_box);
connect(doaxes, &QPushButton::released, this, &ImageViewer::toggle_axes);
connect(zoomin, &QPushButton::released, this, &ImageViewer::do_zoom_in);
@ -119,6 +184,7 @@ ImageViewer::ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QWidge
reset_view();
dobox->setChecked(showbox);
dovdw->setChecked(vdwfactor > 1.0);
doaxes->setChecked(showaxes);
dossao->setChecked(usessao);
doanti->setChecked(antialias);
@ -137,9 +203,12 @@ void ImageViewer::reset_view()
{
QSettings settings;
settings.beginGroup("snapshot");
xsize = settings.value("xsize", "800").toInt();
ysize = settings.value("ysize", "600").toInt();
zoom = settings.value("zoom", 1.0).toDouble();
hrot = settings.value("hrot", 60).toInt();
vrot = settings.value("vrot", 30).toInt();
vdwfactor = settings.value("vdwstyle", false).toBool() ? 1.6 : 0.5;
showbox = settings.value("box", true).toBool();
showaxes = settings.value("axes", false).toBool();
usessao = settings.value("ssao", false).toBool();
@ -151,18 +220,37 @@ void ImageViewer::reset_view()
if (lo) {
// grab layout manager for the top bar
lo = lo->itemAt(0)->layout();
// grab the first 4 buttons after the menu bar
auto *button = qobject_cast<QPushButton *>(lo->itemAt(1)->widget());
auto *field = qobject_cast<QSpinBox *>(lo->itemAt(3)->widget());
field->setValue(xsize);
field = qobject_cast<QSpinBox *>(lo->itemAt(5)->widget());
field->setValue(ysize);
auto *button = qobject_cast<QPushButton *>(lo->itemAt(6)->widget());
button->setChecked(usessao);
button = qobject_cast<QPushButton *>(lo->itemAt(2)->widget());
button = qobject_cast<QPushButton *>(lo->itemAt(7)->widget());
button->setChecked(antialias);
button = qobject_cast<QPushButton *>(lo->itemAt(3)->widget());
button = qobject_cast<QPushButton *>(lo->itemAt(8)->widget());
button->setChecked(vdwfactor > 1.0);
button = qobject_cast<QPushButton *>(lo->itemAt(9)->widget());
button->setChecked(showbox);
button = qobject_cast<QPushButton *>(lo->itemAt(4)->widget());
button = qobject_cast<QPushButton *>(lo->itemAt(10)->widget());
button->setChecked(showaxes);
// grab the last entry -> group selector
auto *cb = qobject_cast<QComboBox *>(lo->itemAt(lo->count() - 1)->widget());
cb->setCurrentText("all");
this->repaint();
}
createImage();
}
void ImageViewer::edit_size()
{
QSpinBox *field = qobject_cast<QSpinBox *>(sender());
if (field->objectName() == "xsize") {
xsize = field->value();
} else if (field->objectName() == "ysize") {
ysize = field->value();
}
createImage();
}
@ -183,6 +271,17 @@ void ImageViewer::toggle_anti()
createImage();
}
void ImageViewer::toggle_vdw()
{
QPushButton *button = qobject_cast<QPushButton *>(sender());
if (vdwfactor > 1.0)
vdwfactor = 0.4;
else
vdwfactor = 1.6;
button->setChecked(vdwfactor > 1.0);
createImage();
}
void ImageViewer::toggle_box()
{
QPushButton *button = qobject_cast<QPushButton *>(sender());
@ -215,28 +314,28 @@ void ImageViewer::do_zoom_out()
void ImageViewer::do_rot_left()
{
vrot -= 15;
vrot -= 10;
if (vrot < -180) vrot += 360;
createImage();
}
void ImageViewer::do_rot_right()
{
vrot += 15;
vrot += 10;
if (vrot > 180) vrot -= 360;
createImage();
}
void ImageViewer::do_rot_down()
{
hrot -= 15;
hrot -= 10;
if (hrot < 0) hrot += 360;
createImage();
}
void ImageViewer::do_rot_up()
{
hrot += 15;
hrot += 10;
if (hrot > 360) hrot -= 360;
createImage();
}
@ -250,6 +349,11 @@ void ImageViewer::change_group(int idx)
void ImageViewer::createImage()
{
auto *lo = layout();
if (lo) lo = lo->itemAt(0)->layout();
if (lo) qobject_cast<QLabel *>(lo->itemAt(1)->widget())->setEnabled(true);
this->repaint();
QSettings settings;
QString dumpcmd = QString("write_dump ") + group + " image ";
QDir dumpdir(QDir::tempPath());
@ -257,16 +361,36 @@ void ImageViewer::createImage()
dumpcmd += dumpfile.fileName();
settings.beginGroup("snapshot");
int aa = antialias ? 2 : 1;
int xsize = settings.value("xsize", 800).toInt() * aa;
int ysize = settings.value("ysize", 600).toInt() * aa;
int hhrot = (hrot > 180) ? 360 - hrot : hrot;
int aa = antialias ? 2 : 1;
int tmpxsize = xsize * aa;
int tmpysize = ysize * aa;
int hhrot = (hrot > 180) ? 360 - hrot : hrot;
dumpcmd += blank + settings.value("color", "type").toString();
// determine elements from masses and set their covalent radii
int ntypes = lammps->extract_setting("ntypes");
int nbondtypes = lammps->extract_setting("nbondtypes");
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(vdwfactor * pte_vdw_radius[idx]);
}
}
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(xsize) + blank + QString::number(ysize);
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 (nbondtypes > 0) dumpcmd += " bond atom 0.4 ";
if (lammps->extract_setting("dimension") == 3) {
dumpcmd += QString(" view ") + QString::number(hhrot) + blank + QString::number(vrot);
}
@ -277,12 +401,13 @@ 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 + blank;
settings.endGroup();
lammps->command(dumpcmd.toLocal8Bit());
@ -299,13 +424,12 @@ void ImageViewer::createImage()
}
dumpfile.remove();
settings.beginGroup("snapshot");
xsize = settings.value("xsize", 800).toInt();
ysize = settings.value("ysize", 600).toInt();
settings.endGroup();
// scale back to achieve antialiasing
image = newImage.scaled(xsize, ysize, Qt::IgnoreAspectRatio, Qt::SmoothTransformation);
imageLabel->setPixmap(QPixmap::fromImage(image));
imageLabel->adjustSize();
if (lo) qobject_cast<QLabel *>(lo->itemAt(1)->widget())->setEnabled(false);
this->repaint();
}
void ImageViewer::saveAs()