more updates to preferences dialog and supporting code. almost done.

tools/lammps-gui/lammpsgui.cpp

@@ -81,9 +81,11 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
     // restorge and initialize settings
     QSettings settings;
 
+    // check and initialize nthreads setting. Default is to use max,
+    // but not override OMP_NUM_THREADS and preferences setting.
 #if defined(_OPENMP)
     // use maximum number of available threads unless OMP_NUM_THREADS was set
-    nthreads = settings.value("nthreads", omp_get_max_threads()).toInt();
+    int nthreads = settings.value("nthreads", omp_get_max_threads()).toInt();
 #if _WIN32
     if (!getenv("OMP_NUM_THREADS")) {
         _putenv_s("OMP_NUM_THREADS", std::to_string(nthreads).c_str());
@@ -92,8 +94,9 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
     setenv("OMP_NUM_THREADS", std::to_string(nthreads).c_str(), 0);
 #endif
 #else
-    nthreads = settings.value("nthreads", 1).toInt();
+    int nthreads = settings.value("nthreads", 1).toInt();
 #endif
+    settings.setValue("nthreads", QString::number(nthreads));
 
     const char *tmpdir = getenv("TMPDIR");
     if (!tmpdir) tmpdir = getenv("TMP");
@@ -110,8 +113,6 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
     lammps_args.push_back(mystrdup("LAMMPS-GUI"));
     lammps_args.push_back(mystrdup("-log"));
     lammps_args.push_back(mystrdup("none"));
-    //    lammps_args.push_back(mystrdup("-suffix"));
-    //    lammps_args.push_back(mystrdup("omp"));
 
     setWindowIcon(QIcon(":/lammps-icon-128x128.png"));
 #if (__APPLE__)
@@ -431,9 +432,11 @@ void LammpsGui::run_done()
 
 void LammpsGui::run_buffer()
 {
+    QSettings settings;
     progress->setValue(0);
     dirstatus->hide();
     progress->show();
+    int nthreads = settings.value("nthreads", 1).toInt();
     status->setText(QString("Running LAMMPS with %1 thread(s)...").arg(nthreads));
     status->repaint();
     start_lammps();
@@ -620,18 +623,61 @@ void LammpsGui::preferences()
 {
     Preferences prefs(&lammps);
     if (prefs.exec() == QDialog::Accepted) {
-        
+        // must delete LAMMPS instance after setting may be changed so we can apply different
-        // extract and apply settings as needed
+        // suffixes
+        lammps.close();
     }
 }
 
 void LammpsGui::start_lammps()
 {
+    // temporary extend lammps_args with additional arguments
+    int initial_narg = lammps_args.size();
+    QSettings settings;
+    int nthreads = settings.value("nthreads", 1).toInt();
+    int accel    = settings.value("accelerator", AcceleratorTab::None).toInt();
+    if (accel == AcceleratorTab::Opt) {
+        lammps_args.push_back(mystrdup("-suffix"));
+        lammps_args.push_back(mystrdup("opt"));
+    } else if (accel == AcceleratorTab::OpenMP) {
+        lammps_args.push_back(mystrdup("-suffix"));
+        lammps_args.push_back(mystrdup("omp"));
+        lammps_args.push_back(mystrdup("-pk"));
+        lammps_args.push_back(mystrdup("omp"));
+        lammps_args.push_back(mystrdup(std::to_string(nthreads)));
+    } else if (accel == AcceleratorTab::Intel) {
+        lammps_args.push_back(mystrdup("-suffix"));
+        lammps_args.push_back(mystrdup("intel"));
+        lammps_args.push_back(mystrdup("-pk"));
+        lammps_args.push_back(mystrdup("intel"));
+        lammps_args.push_back(mystrdup(std::to_string(nthreads)));
+    } else if (accel == AcceleratorTab::Gpu) {
+        lammps_args.push_back(mystrdup("-suffix"));
+        lammps_args.push_back(mystrdup("gpu"));
+        lammps_args.push_back(mystrdup("-pk"));
+        lammps_args.push_back(mystrdup("gpu"));
+        lammps_args.push_back(mystrdup("0"));
+    }
+
+    if (settings.value("echo", "0").toInt()) {
+        lammps_args.push_back(mystrdup("-echo"));
+        lammps_args.push_back(mystrdup("screen"));
+    }
+    if (settings.value("cite", "0").toInt()) {
+        lammps_args.push_back(mystrdup("-cite"));
+        lammps_args.push_back(mystrdup("screen"));
+    }
+
     char **args = lammps_args.data();
     int narg    = lammps_args.size();
-
     lammps.open(narg, args);
 
+    // delete additional arguments again (3 were there initially
+    while (lammps_args.size() > initial_narg) {
+        delete lammps_args.back();
+        lammps_args.pop_back();
+    }
+
     if (lammps.has_error()) {
         constexpr int BUFLEN = 1024;
         char errorbuf[BUFLEN];

tools/lammps-gui/lammpsgui.h

@@ -94,7 +94,6 @@ private:
     LammpsWrapper lammps;
     std::string plugin_path;
     bool is_running;
-    int nthreads;
     QList<QString> recent_files;
     std::vector<char *> lammps_args;
 };

tools/lammps-gui/lammpswrapper.cpp

@@ -151,6 +151,24 @@ void LammpsWrapper::finalize()
 #endif
 }
 
+bool LammpsWrapper::config_has_package(const char *package) const
+{
+#if defined(LAMMPS_GUI_USE_PLUGIN)
+    return ((liblammpsplugin_t *)plugin_handle)->config_has_package(package) != 0;
+#else
+    return lammps_config_has_package(package) != 0;
+#endif
+}
+
+bool LammpsWrapper::has_gpu_device() const
+{
+#if defined(LAMMPS_GUI_USE_PLUGIN)
+    return ((liblammpsplugin_t *)plugin_handle)->has_gpu_device() != 0;
+#else
+    return lammps_has_gpu_device() != 0;
+#endif
+}
+
 #if defined(LAMMPS_GUI_USE_PLUGIN)
 bool LammpsWrapper::has_plugin() const
 {

tools/lammps-gui/lammpswrapper.h

@@ -34,6 +34,8 @@ public:
     bool is_running();
     bool has_error() const;
     int get_last_error_message(char *errorbuf, int buflen);
+    bool config_has_package(const char *pkg) const;
+    bool has_gpu_device() const;
 
     bool load_lib(const char *lammpslib);
     bool has_plugin() const;

tools/lammps-gui/preferences.cpp

@@ -13,9 +13,11 @@
 
 #include "preferences.h"
 
+#include <QCheckBox>
 #include <QDialogButtonBox>
 #include <QDoubleValidator>
 #include <QGroupBox>
+#include <QHBoxLayout>
 #include <QIntValidator>
 #include <QLabel>
 #include <QLineEdit>
@@ -26,11 +28,16 @@
 
 #include "lammpswrapper.h"
 
+#if defined(_OPENMP)
+#include <omp.h>
+#endif
+
 Preferences::Preferences(LammpsWrapper *_lammps, QWidget *parent) :
     QDialog(parent), tabWidget(new QTabWidget),
     buttonBox(new QDialogButtonBox(QDialogButtonBox::Ok | QDialogButtonBox::Cancel)),
     settings(new QSettings), lammps(_lammps)
 {
+    tabWidget->addTab(new GeneralTab(settings), "General Settings");
     tabWidget->addTab(new AcceleratorTab(settings, lammps), "Accelerators");
     tabWidget->addTab(new SnapshotTab(settings), "Snapshot Image");
 
@@ -42,7 +49,7 @@ Preferences::Preferences(LammpsWrapper *_lammps, QWidget *parent) :
     layout->addWidget(buttonBox);
     setLayout(layout);
     setWindowTitle("LAMMPS-GUI - Preferences");
-    resize(400, 320);
+    resize(500, 400);
 }
 
 Preferences::~Preferences()
@@ -56,46 +63,172 @@ void Preferences::accept()
 {
     // store all data in settings class
     // and then confirm accepting
+
+    // store selected accelerator
+    QList<QRadioButton *> allButtons = tabWidget->findChildren<QRadioButton *>();
+    for (int i = 0; i < allButtons.size(); ++i) {
+        if (allButtons[i]->isChecked()) {
+            if (allButtons[i]->objectName() == "none")
+                settings->setValue("accelerator", QString::number(AcceleratorTab::None));
+            if (allButtons[i]->objectName() == "opt")
+                settings->setValue("accelerator", QString::number(AcceleratorTab::Opt));
+            if (allButtons[i]->objectName() == "openmp")
+                settings->setValue("accelerator", QString::number(AcceleratorTab::OpenMP));
+            if (allButtons[i]->objectName() == "intel")
+                settings->setValue("accelerator", QString::number(AcceleratorTab::Intel));
+            if (allButtons[i]->objectName() == "kokkos")
+                settings->setValue("accelerator", QString::number(AcceleratorTab::Kokkos));
+            if (allButtons[i]->objectName() == "gpu")
+                settings->setValue("accelerator", QString::number(AcceleratorTab::Gpu));
+        }
+    }
+
+    // store number of threads
+    QLineEdit *field = tabWidget->findChild<QLineEdit *>("nthreads");
+    if (field)
+        if (field->hasAcceptableInput()) settings->setValue("nthreads", field->text());
+
+    // store image width, height, and zoom
+
+    settings->beginGroup("snapshot");
+    field = tabWidget->findChild<QLineEdit *>("xsize");
+    if (field)
+        if (field->hasAcceptableInput()) settings->setValue("xsize", field->text());
+    field = tabWidget->findChild<QLineEdit *>("ysize");
+    if (field)
+        if (field->hasAcceptableInput()) settings->setValue("ysize", field->text());
+    field = tabWidget->findChild<QLineEdit *>("zoom");
+    if (field)
+        if (field->hasAcceptableInput()) settings->setValue("zoom", field->text());
+    settings->endGroup();
+
+    // general settings
+    QCheckBox *box = tabWidget->findChild<QCheckBox *>("echo");
+    if (box) settings->setValue("echo", box->isChecked() ? "1" : "0");
+    box = tabWidget->findChild<QCheckBox *>("cite");
+    if (box) settings->setValue("cite", box->isChecked() ? "1" : "0");
+
     QDialog::accept();
 }
 
+GeneralTab::GeneralTab(QSettings *_settings, QWidget *parent) : QWidget(parent), settings(_settings)
+{
+    auto *layout = new QVBoxLayout;
+
+    auto *echo = new QCheckBox("Echo input to log");
+    echo->setCheckState(settings->value("echo", "0").toInt() ? Qt::Checked : Qt::Unchecked);
+    echo->setObjectName("echo");
+    auto *cite = new QCheckBox("Include Citations");
+    cite->setCheckState(settings->value("cite", "0").toInt() ? Qt::Checked : Qt::Unchecked);
+    cite->setObjectName("cite");
+
+    layout->addWidget(echo);
+    layout->addWidget(cite);
+    layout->addStretch(1);
+    setLayout(layout);
+}
+
 AcceleratorTab::AcceleratorTab(QSettings *_settings, LammpsWrapper *_lammps, QWidget *parent) :
     QWidget(parent), settings(_settings), lammps(_lammps)
 {
-    QGroupBox *accelerator = new QGroupBox("Choose Accelerator");
+    auto *mainLayout  = new QHBoxLayout;
-    QRadioButton *none     = new QRadioButton("&None");
+    auto *accelerator = new QGroupBox("Choose Accelerator:");
-    QRadioButton *kokkos   = new QRadioButton("&Kokkos");
+    auto *none        = new QRadioButton("&None");
-    QRadioButton *intel    = new QRadioButton("&Intel");
+    auto *opt         = new QRadioButton("O&pt");
-    QRadioButton *openmp   = new QRadioButton("&OpenMP");
+    auto *openmp      = new QRadioButton("&OpenMP");
-    QRadioButton *opt      = new QRadioButton("O&pt");
+    auto *intel       = new QRadioButton("&Intel");
+    auto *kokkos      = new QRadioButton("&Kokkos");
+    auto *gpu         = new QRadioButton("&GPU");
 
-    none->setChecked(true);
+    auto *buttonLayout = new QVBoxLayout;
-    QVBoxLayout *layout = new QVBoxLayout;
+    buttonLayout->addWidget(none);
-    layout->addWidget(none);
+    buttonLayout->addWidget(opt);
-    layout->addWidget(kokkos);
+    buttonLayout->addWidget(openmp);
-    layout->addWidget(intel);
+    buttonLayout->addWidget(intel);
-    layout->addWidget(openmp);
+    buttonLayout->addWidget(kokkos);
-    layout->addWidget(opt);
+    buttonLayout->addWidget(gpu);
-    layout->addStretch(1);
+    buttonLayout->addStretch(1);
-    setLayout(layout);
+    accelerator->setLayout(buttonLayout);
+    mainLayout->addWidget(accelerator);
+
+    none->setEnabled(true);
+    none->setObjectName("none");
+    opt->setEnabled(lammps->config_has_package("OPT"));
+    opt->setObjectName("opt");
+    openmp->setEnabled(lammps->config_has_package("OPENMP"));
+    openmp->setObjectName("openmp");
+    intel->setEnabled(lammps->config_has_package("INTEL"));
+    intel->setObjectName("intel");
+    kokkos->setEnabled(lammps->config_has_package("KOKKOS"));
+    kokkos->setObjectName("kokkos");
+    gpu->setEnabled(lammps->config_has_package("GPU") && lammps->has_gpu_device());
+    gpu->setObjectName("gpu");
+
+    int choice = settings->value("accelerator", AcceleratorTab::None).toInt();
+    switch (choice) {
+        case AcceleratorTab::Opt:
+            if (opt->isEnabled()) opt->setChecked(true);
+            break;
+        case AcceleratorTab::OpenMP:
+            if (openmp->isEnabled()) openmp->setChecked(true);
+            break;
+        case AcceleratorTab::Intel:
+            if (intel->isEnabled()) intel->setChecked(true);
+            break;
+        case AcceleratorTab::Kokkos:
+            if (kokkos->isEnabled()) kokkos->setChecked(true);
+            break;
+        case AcceleratorTab::Gpu:
+            if (gpu->isEnabled()) gpu->setChecked(true);
+            break;
+        case AcceleratorTab::None: // fallthrough
+        default:
+            none->setChecked(true);
+            break;
+    }
+
+    int maxthreads = 1;
+#if defined(_OPENMP)
+    maxthreads = omp_get_max_threads();
+#endif
+    auto *choices      = new QFrame;
+    auto *choiceLayout = new QVBoxLayout;
+    auto *ntlabel      = new QLabel("Number of threads:");
+    auto *ntchoice     = new QLineEdit(settings->value("nthreads", maxthreads).toString());
+    auto *intval       = new QIntValidator(1, maxthreads, this);
+    ntchoice->setValidator(intval);
+    ntchoice->setObjectName("nthreads");
+
+    choiceLayout->addWidget(ntlabel);
+    choiceLayout->addWidget(ntchoice);
+    choices->setLayout(choiceLayout);
+    choiceLayout->addStretch(1);
+
+    mainLayout->addWidget(choices);
+    setLayout(mainLayout);
 }
 
 SnapshotTab::SnapshotTab(QSettings *_settings, QWidget *parent) :
     QWidget(parent), settings(_settings)
 {
-    QGridLayout *grid = new QGridLayout;
+    auto *grid = new QGridLayout;
 
     auto *xsize = new QLabel("Image width:");
     auto *ysize = new QLabel("Image height:");
     auto *zoom  = new QLabel("Zoom factor:");
-    auto *xval  = new QLineEdit(settings->value("xsize", "800").toString());
+    settings->beginGroup("snapshot");
-    auto *yval  = new QLineEdit(settings->value("ysize", "600").toString());
+    auto *xval = new QLineEdit(settings->value("xsize", "800").toString());
-    auto *zval  = new QLineEdit(settings->value("zoom", "1.0").toString());
+    auto *yval = new QLineEdit(settings->value("ysize", "600").toString());
+    auto *zval = new QLineEdit(settings->value("zoom", "1.0").toString());
+    settings->endGroup();
 
     auto *intval = new QIntValidator(100, 100000, this);
     xval->setValidator(intval);
+    xval->setObjectName("xsize");
     yval->setValidator(intval);
+    yval->setObjectName("ysize");
     zval->setValidator(new QDoubleValidator(0.01, 100.0, 100, this));
+    zval->setObjectName("zoom");
 
     grid->addWidget(xsize, 0, 0);
     grid->addWidget(ysize, 1, 0);

tools/lammps-gui/preferences.h

@@ -30,7 +30,7 @@ public:
 
 protected slots:
     void accept() override;
-    
+
 private:
     QTabWidget *tabWidget;
     QDialogButtonBox *buttonBox;
@@ -40,12 +40,22 @@ private:
 
 // individual tabs
 
+class GeneralTab : public QWidget {
+    Q_OBJECT
+
+public:
+    explicit GeneralTab(QSettings *settings, QWidget *parent = nullptr);
+
+private:
+    QSettings *settings;
+};
+
 class AcceleratorTab : public QWidget {
     Q_OBJECT
 
 public:
     explicit AcceleratorTab(QSettings *settings, LammpsWrapper *lammps, QWidget *parent = nullptr);
-    enum { None, Intel, Kokkos, OpenMP, Opt };
+    enum { None, Opt, OpenMP, Intel, Kokkos, Gpu };
 
 private:
     QSettings *settings;