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add option to toggle between VDW style representation and licorice style

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This commit is contained in:
Axel Kohlmeyer
2023-08-17 01:20:07 -04:00
parent 23f9615ef2
commit b2a8bc07a0
4 changed files with 55 additions and 23 deletions
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54
tools/lammps-gui/imageviewer.cpp
View File

@ -78,6 +78,7 @@ ImageViewer::ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QWidge
QSettings settings;
vdwfactor = 0.4;
auto *renderstatus = new QLabel(QString());
auto pix = QPixmap(":/emblem-photos.png");
renderstatus->setPixmap(pix.scaled(22, 22, Qt::KeepAspectRatio));
@ -106,6 +107,9 @@ ImageViewer::ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QWidge
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");
@ -145,6 +149,7 @@ ImageViewer::ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QWidge
menuLayout->addWidget(yval);
menuLayout->addWidget(dossao);
menuLayout->addWidget(doanti);
menuLayout->addWidget(dovdw);
menuLayout->addWidget(dobox);
menuLayout->addWidget(doaxes);
menuLayout->addWidget(zoomin);
@ -159,6 +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);
@ -178,6 +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);
@ -201,6 +208,7 @@ void ImageViewer::reset_view()
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();
@ -223,8 +231,10 @@ void ImageViewer::reset_view()
button = qobject_cast<QPushButton *>(lo->itemAt(7)->widget());
button->setChecked(antialias);
button = qobject_cast<QPushButton *>(lo->itemAt(8)->widget());
button->setChecked(showbox);
button->setChecked(vdwfactor > 1.0);
button = qobject_cast<QPushButton *>(lo->itemAt(9)->widget());
button->setChecked(showbox);
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());
@ -261,6 +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());
@ -333,19 +354,6 @@ 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());
@ -358,6 +366,20 @@ void ImageViewer::createImage()
int tmpysize = ysize * aa;
int hhrot = (hrot > 180) ? 360 - hrot : hrot;
// determine elements from masses and set their covalent radii
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(vdwfactor * pte_vdw_radius[idx]);
}
}
if (!adiams.isEmpty())
dumpcmd += blank + "element";
else
@ -365,7 +387,7 @@ void ImageViewer::createImage()
dumpcmd += blank + settings.value("diameter", "type").toString();
dumpcmd += QString(" size ") + QString::number(tmpxsize) + blank + QString::number(tmpysize);
dumpcmd += QString(" zoom ") + QString::number(zoom);
dumpcmd += " shiny 0.5 ";
dumpcmd += " shiny 0.5 bond atom 0.4 ";
if (lammps->extract_setting("dimension") == 3) {
dumpcmd += QString(" view ") + QString::number(hhrot) + blank + QString::number(vrot);
@ -383,7 +405,7 @@ void ImageViewer::createImage()
dumpcmd += " modify boxcolor " + settings.value("boxcolor", "yellow").toString();
dumpcmd += " backcolor " + settings.value("background", "black").toString();
if (!adiams.isEmpty()) dumpcmd += blank + elements + blank + adiams;
if (!adiams.isEmpty()) dumpcmd += blank + elements + blank + adiams + blank;
settings.endGroup();
lammps->command(dumpcmd.toLocal8Bit());

3
tools/lammps-gui/imageviewer.h
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@ -49,6 +49,7 @@ private slots:
void reset_view();
void toggle_ssao();
void toggle_anti();
void toggle_vdw();
void toggle_box();
void toggle_axes();
void do_zoom_in();
@ -89,7 +90,7 @@ private:
QString filename;
int xsize, ysize;
int hrot, vrot;
double zoom;
double zoom, vdwfactor;
bool showbox, showaxes, antialias, usessao;
};
#endif

1
tools/lammps-gui/lammpsgui.qrc
View File

@ -43,5 +43,6 @@
<file>antialias.png</file>
<file>ovito.png</file>
<file>vmd.png</file>
<file>vdw-style.png</file>
</qresource>
</RCC>

20
tools/lammps-gui/preferences.cpp
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@ -138,6 +138,8 @@ void Preferences::accept()
if (box) settings->setValue("box", box->isChecked());
box = tabWidget->findChild<QCheckBox *>("axes");
if (box) settings->setValue("axes", box->isChecked());
box = tabWidget->findChild<QCheckBox *>("vdwstyle");
if (box) settings->setValue("vdwstyle", box->isChecked());
QComboBox *combo = tabWidget->findChild<QComboBox *>("background");
if (combo) settings->setValue("background", combo->currentText());
combo = tabWidget->findChild<QComboBox *>("boxcolor");
@ -395,6 +397,7 @@ SnapshotTab::SnapshotTab(QSettings *_settings, QWidget *parent) :
auto *ssao = new QLabel("HQ Image mode:");
auto *bbox = new QLabel("Show Box:");
auto *axes = new QLabel("Show Axes:");
auto *vdw = new QLabel("VDW Style:");
auto *cback = new QLabel("Background Color:");
auto *cbox = new QLabel("Box Color:");
settings->beginGroup("snapshot");
@ -405,6 +408,7 @@ SnapshotTab::SnapshotTab(QSettings *_settings, QWidget *parent) :
auto *sval = new QCheckBox;
auto *bval = new QCheckBox;
auto *eval = new QCheckBox;
auto *vval = new QCheckBox;
sval->setCheckState(settings->value("ssao", false).toBool() ? Qt::Checked : Qt::Unchecked);
sval->setObjectName("ssao");
aval->setCheckState(settings->value("antialias", false).toBool() ? Qt::Checked : Qt::Unchecked);
@ -413,6 +417,8 @@ SnapshotTab::SnapshotTab(QSettings *_settings, QWidget *parent) :
bval->setObjectName("box");
eval->setCheckState(settings->value("axes", false).toBool() ? Qt::Checked : Qt::Unchecked);
eval->setObjectName("axes");
vval->setCheckState(settings->value("vdwstyle", false).toBool() ? Qt::Checked : Qt::Unchecked);
vval->setObjectName("vdwstyle");
auto *intval = new QIntValidator(100, 100000, this);
xval->setValidator(intval);
@ -449,8 +455,9 @@ SnapshotTab::SnapshotTab(QSettings *_settings, QWidget *parent) :
grid->addWidget(ssao, 4, 0, Qt::AlignTop);
grid->addWidget(bbox, 5, 0, Qt::AlignTop);
grid->addWidget(axes, 6, 0, Qt::AlignTop);
grid->addWidget(cback, 7, 0, Qt::AlignTop);
grid->addWidget(cbox, 8, 0, Qt::AlignTop);
grid->addWidget(vdw, 7, 0, Qt::AlignTop);
grid->addWidget(cback, 8, 0, Qt::AlignTop);
grid->addWidget(cbox, 9, 0, Qt::AlignTop);
grid->addWidget(xval, 0, 1, Qt::AlignTop);
grid->addWidget(yval, 1, 1, Qt::AlignTop);
grid->addWidget(zval, 2, 1, Qt::AlignTop);
@ -458,12 +465,13 @@ SnapshotTab::SnapshotTab(QSettings *_settings, QWidget *parent) :
grid->addWidget(sval, 4, 1, Qt::AlignVCenter);
grid->addWidget(bval, 5, 1, Qt::AlignVCenter);
grid->addWidget(eval, 6, 1, Qt::AlignVCenter);
grid->addWidget(background, 7, 1, Qt::AlignVCenter);
grid->addWidget(vval, 7, 1, Qt::AlignVCenter);
grid->addWidget(background, 8, 1, Qt::AlignVCenter);
grid->addWidget(boxcolor, 8, 1, Qt::AlignVCenter);
grid->addItem(new QSpacerItem(100, 100, QSizePolicy::Minimum, QSizePolicy::Expanding), 9, 0);
grid->addItem(new QSpacerItem(100, 100, QSizePolicy::Minimum, QSizePolicy::Expanding), 9, 1);
grid->addItem(new QSpacerItem(100, 100, QSizePolicy::Expanding, QSizePolicy::Expanding), 9, 2);
grid->addItem(new QSpacerItem(100, 100, QSizePolicy::Minimum, QSizePolicy::Expanding), 10, 0);
grid->addItem(new QSpacerItem(100, 100, QSizePolicy::Minimum, QSizePolicy::Expanding), 10, 1);
grid->addItem(new QSpacerItem(100, 100, QSizePolicy::Expanding, QSizePolicy::Expanding), 10, 2);
setLayout(grid);
}