add option to toggle between VDW style representation and licorice style

tools/lammps-gui/imageviewer.cpp

@@ -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());

tools/lammps-gui/imageviewer.h

@@ -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

tools/lammps-gui/lammpsgui.qrc

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

tools/lammps-gui/preferences.cpp

@@ -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(vdw, 7, 0, Qt::AlignTop);
-    grid->addWidget(cbox, 8, 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), 10, 0);
-    grid->addItem(new QSpacerItem(100, 100, QSizePolicy::Minimum, QSizePolicy::Expanding), 9, 1);
+    grid->addItem(new QSpacerItem(100, 100, QSizePolicy::Minimum, QSizePolicy::Expanding), 10, 1);
-    grid->addItem(new QSpacerItem(100, 100, QSizePolicy::Expanding, QSizePolicy::Expanding), 9, 2);
+    grid->addItem(new QSpacerItem(100, 100, QSizePolicy::Expanding, QSizePolicy::Expanding), 10, 2);
     setLayout(grid);
 }