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lammps/tools/lammps-gui/imageviewer.cpp

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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://www.lammps.org/, Sandia National Laboratories
LAMMPS development team: developers@lammps.org
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#include "imageviewer.h"
#include "lammpsgui.h"
#include "lammpswrapper.h"
#include <QAction>
#include <QApplication>
#include <QClipboard>
#include <QDir>
#include <QDoubleValidator>
#include <QFile>
#include <QFileDialog>
#include <QFileInfo>
#include <QFontMetrics>
#include <QGuiApplication>
#include <QHBoxLayout>
#include <QIcon>
#include <QImage>
#include <QImageReader>
#include <QKeySequence>
#include <QLabel>
#include <QLineEdit>
#include <QMenu>
#include <QMenuBar>
#include <QPalette>
#include <QPixmap>
#include <QPushButton>
#include <QScrollArea>
#include <QScrollBar>
#include <QSettings>
#include <QSizePolicy>
#include <QSpinBox>
#include <QVBoxLayout>
#include <QVariant>
#include <cmath>
// clang-format off
/* periodic table of elements for translation of ordinal to atom type */
static const char *pte_label[] = {
"X", "H", "He", "Li", "Be", "B", "C", "N", "O", "F", "Ne",
"Na", "Mg", "Al", "Si", "P" , "S", "Cl", "Ar", "K", "Ca", "Sc",
"Ti", "V", "Cr", "Mn", "Fe", "Co", "Ni", "Cu", "Zn", "Ga", "Ge",
"As", "Se", "Br", "Kr", "Rb", "Sr", "Y", "Zr", "Nb", "Mo", "Tc",
"Ru", "Rh", "Pd", "Ag", "Cd", "In", "Sn", "Sb", "Te", "I", "Xe",
"Cs", "Ba", "La", "Ce", "Pr", "Nd", "Pm", "Sm", "Eu", "Gd", "Tb",
"Dy", "Ho", "Er", "Tm", "Yb", "Lu", "Hf", "Ta", "W", "Re", "Os",
"Ir", "Pt", "Au", "Hg", "Tl", "Pb", "Bi", "Po", "At", "Rn", "Fr",
"Ra", "Ac", "Th", "Pa", "U", "Np", "Pu", "Am", "Cm", "Bk", "Cf",
"Es", "Fm", "Md", "No", "Lr", "Rf", "Db", "Sg", "Bh", "Hs", "Mt",
"Ds", "Rg"
};
static constexpr int nr_pte_entries = sizeof(pte_label) / sizeof(char *);
/* corresponding table of masses. */
static constexpr double pte_mass[] = {
/* X */ 0.00000, 1.00794, 4.00260, 6.941, 9.012182, 10.811,
/* C */ 12.0107, 14.0067, 15.9994, 18.9984032, 20.1797,
/* Na */ 22.989770, 24.3050, 26.981538, 28.0855, 30.973761,
/* S */ 32.065, 35.453, 39.948, 39.0983, 40.078, 44.955910,
/* Ti */ 47.867, 50.9415, 51.9961, 54.938049, 55.845, 58.9332,
/* Ni */ 58.6934, 63.546, 65.409, 69.723, 72.64, 74.92160,
/* Se */ 78.96, 79.904, 83.798, 85.4678, 87.62, 88.90585,
/* Zr */ 91.224, 92.90638, 95.94, 98.0, 101.07, 102.90550,
/* Pd */ 106.42, 107.8682, 112.411, 114.818, 118.710, 121.760,
/* Te */ 127.60, 126.90447, 131.293, 132.90545, 137.327,
/* La */ 138.9055, 140.116, 140.90765, 144.24, 145.0, 150.36,
/* Eu */ 151.964, 157.25, 158.92534, 162.500, 164.93032,
/* Er */ 167.259, 168.93421, 173.04, 174.967, 178.49, 180.9479,
/* W */ 183.84, 186.207, 190.23, 192.217, 195.078, 196.96655,
/* Hg */ 200.59, 204.3833, 207.2, 208.98038, 209.0, 210.0, 222.0,
/* Fr */ 223.0, 226.0, 227.0, 232.0381, 231.03588, 238.02891,
/* Np */ 237.0, 244.0, 243.0, 247.0, 247.0, 251.0, 252.0, 257.0,
/* Md */ 258.0, 259.0, 262.0, 261.0, 262.0, 266.0, 264.0, 269.0,
/* Mt */ 268.0, 271.0, 272.0
};
/*
* corresponding table of VDW radii.
* van der Waals radii are taken from A. Bondi,
* J. Phys. Chem., 68, 441 - 452, 1964,
* except the value for H, which is taken from R.S. Rowland & R. Taylor,
* J.Phys.Chem., 100, 7384 - 7391, 1996. Radii that are not available in
* either of these publications have RvdW = 2.00 \AA
* The radii for Ions (Na, K, Cl, Ca, Mg, and Cs are based on the CHARMM27
* Rmin/2 parameters for (SOD, POT, CLA, CAL, MG, CES) by default.
*/
static constexpr double pte_vdw_radius[] = {
/* X */ 1.5, 1.2, 1.4, 1.82, 2.0, 2.0,
/* C */ 1.7, 1.55, 1.52, 1.47, 1.54,
/* Na */ 1.36, 1.18, 2.0, 2.1, 1.8,
/* S */ 1.8, 2.27, 1.88, 1.76, 1.37, 2.0,
/* Ti */ 2.0, 2.0, 2.0, 2.0, 2.0, 2.0,
/* Ni */ 1.63, 1.4, 1.39, 1.07, 2.0, 1.85,
/* Se */ 1.9, 1.85, 2.02, 2.0, 2.0, 2.0,
/* Zr */ 2.0, 2.0, 2.0, 2.0, 2.0, 2.0,
/* Pd */ 1.63, 1.72, 1.58, 1.93, 2.17, 2.0,
/* Te */ 2.06, 1.98, 2.16, 2.1, 2.0,
/* La */ 2.0, 2.0, 2.0, 2.0, 2.0, 2.0,
/* Eu */ 2.0, 2.0, 2.0, 2.0, 2.0,
/* Er */ 2.0, 2.0, 2.0, 2.0, 2.0, 2.0,
/* W */ 2.0, 2.0, 2.0, 2.0, 1.72, 1.66,
/* Hg */ 1.55, 1.96, 2.02, 2.0, 2.0, 2.0, 2.0,
/* Fr */ 2.0, 2.0, 2.0, 2.0, 2.0, 1.86,
/* Np */ 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0,
/* Md */ 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0,
/* Mt */ 2.0, 2.0, 2.0
};
// clang-format on
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) :
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)
{
imageLabel->setBackgroundRole(QPalette::Base);
imageLabel->setSizePolicy(QSizePolicy::Ignored, QSizePolicy::Ignored);
imageLabel->setScaledContents(true);
imageLabel->minimumSizeHint();
scrollArea->setBackgroundRole(QPalette::Dark);
scrollArea->setWidget(imageLabel);
scrollArea->setVisible(false);
auto *mainLayout = new QVBoxLayout;
QSettings settings;
vdwfactor = 0.5;
shinyfactor = 0.6;
auto pix = QPixmap(":/icons/emblem-photos.png");
xcenter = ycenter = zcenter = 0.5;
auto bsize = QFontMetrics(QApplication::font()).size(Qt::TextSingleLine, "Height: 200");
auto *renderstatus = new QLabel(QString());
renderstatus->setPixmap(pix.scaled(22, 22, Qt::KeepAspectRatio));
renderstatus->setEnabled(false);
renderstatus->setToolTip("Render status");
renderstatus->setObjectName("renderstatus");
auto *asize = new QLineEdit(QString::number(atomSize));
auto *valid = new QDoubleValidator(1.0e-10, 1.0e10, 10, asize);
asize->setValidator(valid);
asize->setObjectName("atomSize");
asize->setToolTip("Set Atom size");
asize->setEnabled(false);
asize->hide();
settings.beginGroup("snapshot");
auto *xval = new QSpinBox;
xval->setRange(100, 10000);
xval->setStepType(QAbstractSpinBox::AdaptiveDecimalStepType);
xval->setValue(settings.value("xsize", "600").toInt());
xval->setObjectName("xsize");
xval->setToolTip("Set rendered image width");
xval->setMinimumSize(bsize);
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");
yval->setMinimumSize(bsize);
settings.endGroup();
connect(asize, &QLineEdit::editingFinished, this, &ImageViewer::set_atom_size);
connect(xval, &QAbstractSpinBox::editingFinished, this, &ImageViewer::edit_size);
connect(yval, &QAbstractSpinBox::editingFinished, this, &ImageViewer::edit_size);
// workaround for incorrect highlight bug on macOS
auto *dummy1 = new QPushButton(QIcon(), "");
dummy1->hide();
auto *dummy2 = new QPushButton(QIcon(), "");
dummy2->hide();
auto *dossao = new QPushButton(QIcon(":/icons/hd-img.png"), "");
dossao->setCheckable(true);
dossao->setToolTip("Toggle SSAO rendering");
dossao->setObjectName("ssao");
auto *doanti = new QPushButton(QIcon(":/icons/antialias.png"), "");
doanti->setCheckable(true);
doanti->setToolTip("Toggle anti-aliasing");
doanti->setObjectName("antialias");
auto *doshiny = new QPushButton(QIcon(":/icons/image-shiny.png"), "");
doshiny->setCheckable(true);
doshiny->setToolTip("Toggle shininess");
doshiny->setObjectName("shiny");
auto *dovdw = new QPushButton(QIcon(":/icons/vdw-style.png"), "");
dovdw->setCheckable(true);
dovdw->setToolTip("Toggle VDW style representation");
dovdw->setObjectName("vdw");
auto *dobox = new QPushButton(QIcon(":/icons/system-box.png"), "");
dobox->setCheckable(true);
dobox->setToolTip("Toggle displaying box");
dobox->setObjectName("box");
auto *doaxes = new QPushButton(QIcon(":/icons/axes-img.png"), "");
doaxes->setCheckable(true);
doaxes->setToolTip("Toggle displaying axes");
doaxes->setObjectName("axes");
auto *zoomin = new QPushButton(QIcon(":/icons/gtk-zoom-in.png"), "");
zoomin->setToolTip("Zoom in by 10 percent");
auto *zoomout = new QPushButton(QIcon(":/icons/gtk-zoom-out.png"), "");
zoomout->setToolTip("Zoom out by 10 percent");
auto *rotleft = new QPushButton(QIcon(":/icons/object-rotate-left.png"), "");
rotleft->setToolTip("Rotate left by 15 degrees");
auto *rotright = new QPushButton(QIcon(":/icons/object-rotate-right.png"), "");
rotright->setToolTip("Rotate right by 15 degrees");
auto *rotup = new QPushButton(QIcon(":/icons/gtk-go-up.png"), "");
rotup->setToolTip("Rotate up by 15 degrees");
auto *rotdown = new QPushButton(QIcon(":/icons/gtk-go-down.png"), "");
rotdown->setToolTip("Rotate down by 15 degrees");
auto *recenter = new QPushButton(QIcon(":/icons/move-recenter.png"), "");
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];
for (int i = 0; i < ngroup; ++i) {
memset(gname, 0, BUFLEN);
lammps->id_name("group", i, gname, BUFLEN);
combo->addItem(gname);
}
auto *menuLayout = new QHBoxLayout;
auto *buttonLayout = new QHBoxLayout;
auto *topLayout = new QVBoxLayout;
topLayout->addLayout(menuLayout);
topLayout->addLayout(buttonLayout);
menuLayout->addWidget(menuBar);
menuLayout->addWidget(renderstatus);
menuLayout->addWidget(new QLabel(" Atom Size: "));
menuLayout->addWidget(asize);
// hide item initially
menuLayout->itemAt(2)->widget()->setObjectName("AtomLabel");
menuLayout->itemAt(2)->widget()->hide();
menuLayout->addWidget(new QLabel(" Width: "));
menuLayout->addWidget(xval);
menuLayout->addWidget(new QLabel(" Height: "));
menuLayout->addWidget(yval);
menuLayout->addWidget(dummy1);
menuLayout->addWidget(new QLabel(" Group: "));
menuLayout->addWidget(combo);
buttonLayout->addWidget(dummy2);
buttonLayout->addWidget(dossao);
buttonLayout->addWidget(doanti);
buttonLayout->addWidget(doshiny);
buttonLayout->addWidget(dovdw);
buttonLayout->addWidget(dobox);
buttonLayout->addWidget(doaxes);
buttonLayout->addWidget(zoomin);
buttonLayout->addWidget(zoomout);
buttonLayout->addWidget(rotleft);
buttonLayout->addWidget(rotright);
buttonLayout->addWidget(rotup);
buttonLayout->addWidget(rotdown);
buttonLayout->addWidget(recenter);
buttonLayout->addWidget(reset);
buttonLayout->addStretch(1);
connect(dossao, &QPushButton::released, this, &ImageViewer::toggle_ssao);
connect(doanti, &QPushButton::released, this, &ImageViewer::toggle_anti);
connect(doshiny, &QPushButton::released, this, &ImageViewer::toggle_shiny);
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);
connect(zoomout, &QPushButton::released, this, &ImageViewer::do_zoom_out);
connect(rotleft, &QPushButton::released, this, &ImageViewer::do_rot_left);
connect(rotright, &QPushButton::released, this, &ImageViewer::do_rot_right);
connect(rotup, &QPushButton::released, this, &ImageViewer::do_rot_up);
connect(rotdown, &QPushButton::released, this, &ImageViewer::do_rot_down);
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)));
mainLayout->addLayout(topLayout);
mainLayout->addWidget(scrollArea);
setWindowIcon(QIcon(":/icons/lammps-icon-128x128.png"));
setWindowTitle(QString("LAMMPS-GUI - Image Viewer - ") + QFileInfo(fileName).fileName());
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);
doshiny->setChecked(shinyfactor > 0.4);
dovdw->setChecked(vdwfactor > 1.0);
dovdw->setEnabled(useelements || usediameter || usesigma);
doaxes->setChecked(showaxes);
dossao->setChecked(usessao);
doanti->setChecked(antialias);
scaleFactor = 1.0;
resize(image.width() + 25, image.height() + 80);
scrollArea->setVisible(true);
updateActions();
setLayout(mainLayout);
}
void ImageViewer::reset_view()
{
QSettings settings;
settings.beginGroup("snapshot");
xsize = settings.value("xsize", "600").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();
shinyfactor = settings.value("shinystyle", true).toBool() ? 0.6 : 0.2;
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();
antialias = settings.value("antialias", false).toBool();
xcenter = ycenter = zcenter = 0.5;
settings.endGroup();
// reset state of checkable push buttons and combo box (if accessible)
auto *field = findChild<QSpinBox *>("xsize");
if (field) field->setValue(xsize);
field = findChild<QSpinBox *>("ysize");
if (field) field->setValue(ysize);
auto *button = findChild<QPushButton *>("ssao");
if (button) button->setChecked(usessao);
button = findChild<QPushButton *>("antialias");
if (button) button->setChecked(antialias);
button = findChild<QPushButton *>("shiny");
if (button) button->setChecked(shinyfactor > 0.4);
button = findChild<QPushButton *>("vdw");
if (button) button->setChecked(vdwfactor > 1.0);
button = findChild<QPushButton *>("box");
if (button) button->setChecked(showbox);
button = findChild<QPushButton *>("axes");
if (button) button->setChecked(showaxes);
auto *cb = findChild<QComboBox *>("combo");
if (cb) cb->setCurrentText("all");
createImage();
}
void ImageViewer::set_atom_size()
{
auto *field = qobject_cast<QLineEdit *>(sender());
atomSize = field->text().toDouble();
createImage();
}
void ImageViewer::edit_size()
{
auto *field = qobject_cast<QSpinBox *>(sender());
if (field->objectName() == "xsize") {
xsize = field->value();
} else if (field->objectName() == "ysize") {
ysize = field->value();
}
createImage();
}
void ImageViewer::toggle_ssao()
{
auto *button = qobject_cast<QPushButton *>(sender());
usessao = !usessao;
button->setChecked(usessao);
createImage();
}
void ImageViewer::toggle_anti()
{
auto *button = qobject_cast<QPushButton *>(sender());
antialias = !antialias;
button->setChecked(antialias);
createImage();
}
void ImageViewer::toggle_shiny()
{
auto *button = qobject_cast<QPushButton *>(sender());
if (shinyfactor > 0.4)
shinyfactor = 0.2;
else
shinyfactor = 0.6;
button->setChecked(shinyfactor > 0.4);
createImage();
}
void ImageViewer::toggle_vdw()
{
auto *button = qobject_cast<QPushButton *>(sender());
if (vdwfactor > 1.0)
vdwfactor = 0.5;
else
vdwfactor = 1.6;
button->setChecked(vdwfactor > 1.0);
createImage();
}
void ImageViewer::toggle_box()
{
auto *button = qobject_cast<QPushButton *>(sender());
showbox = !showbox;
button->setChecked(showbox);
createImage();
}
void ImageViewer::toggle_axes()
{
auto *button = qobject_cast<QPushButton *>(sender());
showaxes = !showaxes;
button->setChecked(showaxes);
createImage();
}
void ImageViewer::do_zoom_in()
{
zoom = zoom * 1.1;
if (zoom > 5.0) zoom = 5.0;
createImage();
}
void ImageViewer::do_zoom_out()
{
zoom = zoom / 1.1;
if (zoom < 0.5) zoom = 0.5;
createImage();
}
void ImageViewer::do_rot_left()
{
vrot -= 10;
if (vrot < -180) vrot += 360;
createImage();
}
void ImageViewer::do_rot_right()
{
vrot += 10;
if (vrot > 180) vrot -= 360;
createImage();
}
void ImageViewer::do_rot_down()
{
hrot -= 10;
if (hrot < 0) hrot += 360;
createImage();
}
void ImageViewer::do_rot_up()
{
hrot += 10;
if (hrot > 360) hrot -= 360;
createImage();
}
void ImageViewer::do_recenter()
{
QString commands = QString("variable LAMMPSGUI_CX delete\n"
"variable LAMMPSGUI_CY delete\n"
"variable LAMMPSGUI_CZ delete\n"
"variable LAMMPSGUI_CX equal (xcm(%1,x)-xlo)/lx\n"
"variable LAMMPSGUI_CY equal (xcm(%1,y)-ylo)/ly\n"
"variable LAMMPSGUI_CZ equal (xcm(%1,z)-zlo)/lz\n").arg(group);
lammps->commands_string(commands.toLocal8Bit());
xcenter = lammps->extract_variable("LAMMPSGUI_CX");
ycenter = lammps->extract_variable("LAMMPSGUI_CZ");
zcenter = lammps->extract_variable("LAMMPSGUI_CZ");
lammps->commands_string("variable LAMMPSGUI_CX delete\n"
"variable LAMMPSGUI_CY delete\n"
"variable LAMMPSGUI_CZ delete\n");
createImage();
}
void ImageViewer::cmd_to_clipboard()
{
auto words = last_dump_cmd.split(" ");
QString blank = QStringLiteral(" ");
int modidx = words.indexOf("modify");
int maxidx = words.size();
QString dumpcmd = "dump viz ";
dumpcmd += words[1] + " image 100 myimage-*.ppm";
for (int i = 4; i < modidx; ++i)
if (words[i] != "noinit") dumpcmd += blank + words[i];
dumpcmd += '\n';
dumpcmd += "dump_modify viz pad 9";
for (int i = modidx + 1; i < maxidx; ++i)
dumpcmd += blank + words[i];
dumpcmd += '\n';
#if QT_CONFIG(clipboard)
QGuiApplication::clipboard()->setText(dumpcmd);
#endif
}
void ImageViewer::change_group(int)
{
auto *box = findChild<QComboBox *>("group");
if (box) group = box->currentText();
createImage();
}
void ImageViewer::createImage()
{
auto *renderstatus = findChild<QLabel *>("renderstatus");
if (renderstatus) renderstatus->setEnabled(true);
repaint();
QSettings settings;
QString dumpcmd = QString("write_dump ") + group + " image ";
QDir dumpdir(QDir::tempPath());
QFile dumpfile(dumpdir.absoluteFilePath(filename + ".ppm"));
dumpcmd += "'" + dumpfile.fileName() + "'";
settings.beginGroup("snapshot");
int hhrot = (hrot > 180) ? 360 - hrot : hrot;
// determine elements from masses and set their covalent radii
int ntypes = lammps->extract_setting("ntypes");
int nbondtypes = lammps->extract_setting("nbondtypes");
auto *masses = (double *)lammps->extract_atom("mass");
QString units = (const char *)lammps->extract_global("units");
QString elements = "element ";
QString adiams;
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) useelements = false;
elements += QString(pte_label[idx]) + blank;
adiams += QString("adiam %1 %2 ").arg(i).arg(vdwfactor * pte_vdw_radius[idx]);
}
}
usediameter = lammps->extract_setting("radius_flag") != 0;
// use Lennard-Jones sigma for radius, if available
usesigma = false;
const char *pair_style = (const char *)lammps->extract_global("pair_style");
if (!useelements && !usediameter && pair_style && (strncmp(pair_style, "lj/", 3) == 0)) {
double **sigma = (double **)lammps->extract_pair("sigma");
if (sigma) {
usesigma = true;
for (int i = 1; i <= ntypes; ++i) {
if (sigma[i][i] > 0.0)
adiams += QString("adiam %1 %2 ").arg(i).arg(vdwfactor * sigma[i][i]);
}
}
}
// adjust pushbutton state and clear adiams string to disable VDW display, if needed
if (useelements || usediameter || usesigma) {
auto *button = findChild<QPushButton *>("vdw");
if (button) button->setEnabled(true);
auto *edit = findChild<QLineEdit *>("atomSize");
if (edit) {
edit->setEnabled(false);
edit->hide();
}
auto *label = findChild<QLabel *>("AtomLabel");
if (label) {
label->setEnabled(false);
label->hide();
}
} else {
adiams.clear();
auto *button = findChild<QPushButton *>("vdw");
if (button) button->setEnabled(false);
auto *label = findChild<QLabel *>("AtomLabel");
if (label) {
label->setEnabled(true);
label->show();
}
auto *edit = findChild<QLineEdit *>("atomSize");
if (edit) {
if (!edit->isEnabled()) {
edit->setEnabled(true);
edit->show();
// initialize with lattice spacing
auto *xlattice = (const double *)lammps->extract_global("xlattice");
if (xlattice) atomSize = *xlattice;
edit->setText(QString::number(atomSize));
}
atomSize = edit->text().toDouble();
}
if (atomSize != 1.0) {
for (int i = 1; i <= ntypes; ++i)
adiams += QString("adiam %1 %2 ").arg(i).arg(atomSize);
}
}
// color
if (useelements)
dumpcmd += blank + "element";
else
dumpcmd += blank + settings.value("color", "type").toString();
// diameter
if (usediameter && (vdwfactor > 1.0))
dumpcmd += blank + "diameter";
else
dumpcmd += blank + settings.value("diameter", "type").toString();
dumpcmd += QString(" size %1 %2").arg(xsize).arg(ysize);
dumpcmd += QString(" zoom %1").arg(zoom);
dumpcmd += QString(" shiny %1 ").arg(shinyfactor);
dumpcmd += QString(" fsaa %1").arg(antialias ? "yes" : "no");
if (nbondtypes > 0) {
if (vdwfactor > 1.0)
dumpcmd += " bond none none ";
else
dumpcmd += " bond atom 0.5 ";
}
if (lammps->extract_setting("dimension") == 3) {
dumpcmd += QString(" view %1 %2").arg(hhrot).arg(vrot);
}
if (usessao) dumpcmd += " ssao yes 453983 0.75";
if (showbox)
dumpcmd += " box yes 0.025";
else
dumpcmd += " box no 0.0";
if (showaxes)
dumpcmd += " axes yes 0.5 0.025";
else
dumpcmd += " axes no 0.0 0.0";
dumpcmd += QString(" center s %1 %2 %3").arg(xcenter).arg(ycenter).arg(zcenter);
dumpcmd += " noinit";
dumpcmd += " modify boxcolor " + settings.value("boxcolor", "yellow").toString();
dumpcmd += " backcolor " + settings.value("background", "black").toString();
if (useelements) dumpcmd += blank + elements + blank + adiams + blank;
if (usesigma) dumpcmd += blank + adiams + blank;
if (!useelements && !usesigma && (atomSize != 1.0)) dumpcmd += blank + adiams + blank;
settings.endGroup();
last_dump_cmd = dumpcmd;
lammps->command(dumpcmd.toLocal8Bit());
QImageReader reader(dumpfile.fileName());
reader.setAutoTransform(true);
const QImage newImage = reader.read();
dumpfile.remove();
// read of new image failed. nothing left to do.
if (newImage.isNull()) return;
// show show image
image = newImage;
imageLabel->setPixmap(QPixmap::fromImage(image));
imageLabel->adjustSize();
if (renderstatus) renderstatus->setEnabled(false);
repaint();
}
void ImageViewer::saveAs()
{
QString fileName = QFileDialog::getSaveFileName(this, "Save Image File As", QString(),
"Image Files (*.jpg *.png *.bmp *.ppm)");
saveFile(fileName);
}
void ImageViewer::copy() {}
void ImageViewer::quit()
{
LammpsGui *main = nullptr;
for (QWidget *widget : QApplication::topLevelWidgets())
if (widget->objectName() == "LammpsGui") main = dynamic_cast<LammpsGui *>(widget);
if (main) main->quit();
}
void ImageViewer::saveFile(const QString &fileName)
{
if (!fileName.isEmpty()) image.save(fileName);
}
void ImageViewer::createActions()
{
QMenu *fileMenu = menuBar->addMenu("&File");
saveAsAct = fileMenu->addAction("&Save As...", this, &ImageViewer::saveAs);
saveAsAct->setIcon(QIcon(":/icons/document-save-as.png"));
saveAsAct->setEnabled(false);
fileMenu->addSeparator();
copyAct = fileMenu->addAction("&Copy Image", this, &ImageViewer::copy);
copyAct->setIcon(QIcon(":/icons/edit-copy.png"));
copyAct->setShortcut(QKeySequence::Copy);
copyAct->setEnabled(false);
cmdAct = fileMenu->addAction("Copy &dump image command", this, &ImageViewer::cmd_to_clipboard);
cmdAct->setIcon(QIcon(":/icons/file-clipboard.png"));
cmdAct->setShortcut(QKeySequence(Qt::CTRL | Qt::Key_D));
fileMenu->addSeparator();
QAction *exitAct = fileMenu->addAction("&Close", this, &QWidget::close);
exitAct->setIcon(QIcon(":/icons/window-close.png"));
exitAct->setShortcut(QKeySequence(Qt::CTRL | Qt::Key_W));
QAction *quitAct = fileMenu->addAction("&Quit", this, &ImageViewer::quit);
quitAct->setIcon(QIcon(":/icons/application-exit.png"));
quitAct->setShortcut(QKeySequence(Qt::CTRL | Qt::Key_Q));
}
void ImageViewer::updateActions()
{
saveAsAct->setEnabled(!image.isNull());
copyAct->setEnabled(!image.isNull());
}
void ImageViewer::scaleImage(double factor)
{
scaleFactor *= factor;
#if QT_VERSION < QT_VERSION_CHECK(5, 15, 0)
imageLabel->resize(scaleFactor * imageLabel->pixmap()->size());
#else
imageLabel->resize(scaleFactor * imageLabel->pixmap(Qt::ReturnByValue).size());
#endif
adjustScrollBar(scrollArea->horizontalScrollBar(), factor);
adjustScrollBar(scrollArea->verticalScrollBar(), factor);
}
void ImageViewer::adjustScrollBar(QScrollBar *scrollBar, double factor)
{
scrollBar->setValue(
int(factor * scrollBar->value() + ((factor - 1) * scrollBar->pageStep() / 2)));
}
// Local Variables:
// c-basic-offset: 4
// End:
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