add chart viewer window to show graphs of ongoing runs from thermo data

tools/lammps-gui/CMakeLists.txt

@@ -1,6 +1,6 @@
 cmake_minimum_required(VERSION 3.16)
 
-project(lammps-gui VERSION 1.0.0 LANGUAGES CXX)
+project(lammps-gui VERSION 1.1.0 LANGUAGES CXX)
 
 set(CMAKE_AUTOUIC ON)
 set(CMAKE_AUTOMOC ON)
@@ -13,10 +13,6 @@ option(LAMMPS_GUI_USE_PLUGIN "Load LAMMPS library dynamically at runtime" OFF)
 mark_as_advanced(LAMMPS_GUI_USE_PLUGIN)
 
 # checks
-if(BUILD_MPI)
-  message(FATAL_ERROR "Must disable BUILD_MPI for building the LAMMPS GUI")
-endif()
-
 # when this file is included as subdirectory in the LAMMPS build, many settings are directly imported
 if(LAMMPS_DIR)
   set(LAMMPS_HEADER_DIR ${LAMMPS_SOURCE_DIR})
@@ -62,7 +58,7 @@ if(LAMMPS_GUI_USE_PLUGIN)
 endif()
 
 # we require Qt 5 and at least version 5.12 at that.
-find_package(Qt5 5.12 REQUIRED COMPONENTS Widgets)
+find_package(Qt5 5.12 REQUIRED COMPONENTS Widgets Charts)
 
 set(PROJECT_SOURCES
   main.cpp
@@ -72,6 +68,8 @@ set(PROJECT_SOURCES
   highlighter.h
   imageviewer.cpp
   imageviewer.h
+  chartviewer.cpp
+  chartviewer.h
   lammpsgui.cpp
   lammpsgui.h
   lammpsgui.ui
@@ -109,7 +107,7 @@ else()
 endif()
 target_include_directories(lammps-gui PRIVATE ${CMAKE_CURRENT_SOURCE_DIR})
 target_compile_definitions(lammps-gui PRIVATE LAMMPS_GUI_VERSION="${PROJECT_VERSION}")
-target_link_libraries(lammps-gui PRIVATE Qt5::Widgets)
+target_link_libraries(lammps-gui PRIVATE Qt5::Widgets Qt5::Charts)
 if(BUILD_OMP)
   find_package(OpenMP COMPONENTS CXX REQUIRED)
   target_link_libraries(lammps-gui PRIVATE OpenMP::OpenMP_CXX)

tools/lammps-gui/chartviewer.cpp

@@ -0,0 +1,85 @@
+/* ----------------------------------------------------------------------
+   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 "chartviewer.h"
+
+#include <QLineSeries>
+#include <QSettings>
+
+using namespace QtCharts;
+
+ChartViewer::ChartViewer(QWidget *parent) :
+    QChartView(parent), last_step(-1), chart(new QChart), series(new QLineSeries),
+    xaxis(new QValueAxis), yaxis(new QValueAxis)
+{
+    chart->legend()->hide();
+    chart->addAxis(xaxis,Qt::AlignBottom);
+    chart->addAxis(yaxis,Qt::AlignLeft);
+    chart->addSeries(series);
+    series->attachAxis(xaxis);
+    series->attachAxis(yaxis);
+    xaxis->setTitleText("Time step");
+    xaxis->setTickCount(5);
+    yaxis->setTickCount(5);
+    xaxis->setMinorTickCount(5);
+    yaxis->setMinorTickCount(5);
+
+    setRenderHint(QPainter::Antialiasing);
+    setChart(chart);
+    setRubberBand(QChartView::RectangleRubberBand);
+
+    QSettings settings;
+    resize(settings.value("chartx", 500).toInt(), settings.value("charty", 320).toInt());
+}
+
+void ChartViewer::add_column(const QString &title)
+{
+    yaxis->setTitleText(title);
+    series->setName(title);
+}
+
+void ChartViewer::add_data(int step, int column, double data)
+{
+    if (last_step < step) {
+        last_step = step;
+        series->append(step, data);
+        auto points = series->pointsVector();
+
+        qreal xmin = 1.0e100;
+        qreal xmax = -1.0e100;
+        qreal ymin = 1.0e100;
+        qreal ymax = -1.0e100;
+        for (auto &p : points) {
+            xmin = qMin(xmin, p.x());
+            xmax = qMax(xmax, p.x());
+            ymin = qMin(ymin, p.y());
+            ymax = qMax(ymax, p.y());
+        }
+        xaxis->setRange(xmin, xmax);
+        yaxis->setRange(ymin, ymax);
+    }
+}
+
+void ChartViewer::closeEvent(QCloseEvent *event)
+{
+    QSettings settings;
+    if (!isMaximized()) {
+        settings.setValue("chartx", width());
+        settings.setValue("charty", height());
+    }
+    QChartView::closeEvent(event);
+}
+
+// Local Variables:
+// c-basic-offset: 4
+// End:

tools/lammps-gui/chartviewer.h

@@ -0,0 +1,43 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   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.
+------------------------------------------------------------------------- */
+
+#ifndef CHARTVIEWER_H
+#define CHARTVIEWER_H
+
+#include <QtCharts>
+
+class ChartViewer : public QtCharts::QChartView {
+    Q_OBJECT
+
+public:
+    ChartViewer(QWidget *parent = nullptr);
+    bool has_columns() const { return last_step >= 0; }
+    void add_column(const QString &title);
+    void add_data(int step, int column, double data);
+    int get_last_step() const;
+
+protected:
+    void closeEvent(QCloseEvent *event) override;
+
+private:
+    int last_step;
+    QtCharts::QChart *chart;
+    QtCharts::QLineSeries *series;
+    QtCharts::QValueAxis *xaxis;
+    QtCharts::QValueAxis *yaxis;
+};
+#endif
+
+// Local Variables:
+// c-basic-offset: 4
+// End:

tools/lammps-gui/lammpsgui.cpp

@@ -13,6 +13,7 @@
 
 #include "lammpsgui.h"
 
+#include "chartviewer.h"
 #include "highlighter.h"
 #include "imageviewer.h"
 #include "lammpsrunner.h"
@@ -64,8 +65,8 @@ static char *mystrdup(const std::string &text)
 
 LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
     QMainWindow(parent), ui(new Ui::LammpsGui), highlighter(nullptr), capturer(nullptr),
-    status(nullptr), logwindow(nullptr), imagewindow(nullptr), logupdater(nullptr),
+    status(nullptr), logwindow(nullptr), imagewindow(nullptr), chartwindow(nullptr),
-    dirstatus(nullptr), progress(nullptr), prefdialog(nullptr)
+    logupdater(nullptr), dirstatus(nullptr), progress(nullptr), prefdialog(nullptr)
 {
     ui->setupUi(this);
     this->setCentralWidget(ui->textEdit);
@@ -203,6 +204,7 @@ LammpsGui::~LammpsGui()
     delete status;
     delete logwindow;
     delete imagewindow;
+    delete chartwindow;
     delete dirstatus;
 }
 
@@ -384,6 +386,7 @@ void LammpsGui::logupdate()
     double t_elapsed, t_remain, t_total;
     int completed = 1000;
 
+    // estimate completion percentage
     if (lammps.is_running()) {
         t_elapsed = lammps.get_thermo("cpu");
         t_remain  = lammps.get_thermo("cpuremain");
@@ -400,6 +403,28 @@ void LammpsGui::logupdate()
             logwindow->textCursor().deleteChar();
         }
     }
+
+    // extract chache thermo data
+    if (chartwindow) {
+        void *ptr = lammps.last_thermo("step", 0);
+        if (ptr) {
+            int step = 0;
+            if (lammps.extract_setting("bigint") == 4)
+                step = *(int *)ptr;
+            else
+                step = (int)*(int64_t *)ptr;
+            int ncols = *(int *)lammps.last_thermo("num", 0);
+            if (!chartwindow->has_columns()) {
+                // for (int i = 0; i < ncols; ++i) {
+                chartwindow->add_column((const char *)lammps.last_thermo("keyword", 1));
+                // }
+            }
+
+            // for (int i = 0; i < ncols; ++i) {
+            chartwindow->add_data(step, 0, *(double *)lammps.last_thermo("data", 1));
+            // }
+        }
+    }
 }
 
 void LammpsGui::modified()
@@ -424,6 +449,27 @@ void LammpsGui::run_done()
     logwindow->insertPlainText(log.c_str());
     logwindow->moveCursor(QTextCursor::End);
 
+    if (chartwindow) {
+        void *ptr = lammps.last_thermo("step", 0);
+        if (ptr) {
+            int step = 0;
+            if (lammps.extract_setting("bigint") == 4)
+                step = *(int *)ptr;
+            else
+                step = (int)*(int64_t *)ptr;
+            int ncols = *(int *)lammps.last_thermo("num", 0);
+            if (!chartwindow->has_columns()) {
+                // for (int i = 0; i < ncols; ++i) {
+                chartwindow->add_column((const char *)lammps.last_thermo("keyword", 1));
+                // }
+            }
+
+            // for (int i = 0; i < ncols; ++i) {
+            chartwindow->add_data(step, 0, *(double *)lammps.last_thermo("data", 1));
+            // }
+        }
+    }
+    
     bool success         = true;
     constexpr int BUFLEN = 1024;
     char errorbuf[BUFLEN];
@@ -458,7 +504,8 @@ void LammpsGui::run_buffer()
     int nthreads = settings.value("nthreads", 1).toInt();
     int accel    = settings.value("accelerator", AcceleratorTab::None).toInt();
     if ((accel != AcceleratorTab::OpenMP) && (accel != AcceleratorTab::Intel) &&
-        (accel != AcceleratorTab::Kokkos)) nthreads = 1;
+        (accel != AcceleratorTab::Kokkos))
+        nthreads = 1;
     if (nthreads > 1)
         status->setText(QString("Running LAMMPS with %1 thread(s)...").arg(nthreads));
     else
@@ -503,9 +550,22 @@ void LammpsGui::run_buffer()
     QObject::connect(shortcut, &QShortcut::activated, this, &LammpsGui::stop_run);
     logwindow->show();
 
+    // if configured, delete old log window before opening new one
+    if (settings.value("chartreplace", false).toBool()) delete chartwindow;
+    chartwindow = new ChartViewer();
+    chartwindow->setWindowTitle("LAMMPS-GUI - Thermo charts from running LAMMPS on buffer - " +
+                                current_file);
+    chartwindow->setWindowIcon(QIcon(":/lammps-icon-128x128.png"));
+    chartwindow->setMinimumSize(400, 300);
+    shortcut = new QShortcut(QKeySequence(Qt::CTRL + Qt::Key_W), chartwindow);
+    QObject::connect(shortcut, &QShortcut::activated, chartwindow, &ChartViewer::close);
+    shortcut = new QShortcut(QKeySequence(Qt::CTRL + Qt::Key_Slash), chartwindow);
+    QObject::connect(shortcut, &QShortcut::activated, this, &LammpsGui::stop_run);
+    chartwindow->show();
+
     logupdater = new QTimer(this);
     connect(logupdater, &QTimer::timeout, this, &LammpsGui::logupdate);
-    logupdater->start(500);
+    logupdater->start(200);
 }
 
 void LammpsGui::view_image()

tools/lammps-gui/lammpsgui.h

@@ -39,6 +39,7 @@ class Highlighter;
 class StdCapture;
 class Preferences;
 class ImageViewer;
+class ChartViewer;
 
 class LammpsGui : public QMainWindow {
     Q_OBJECT
@@ -85,6 +86,7 @@ private:
     QLabel *status;
     QPlainTextEdit *logwindow;
     ImageViewer *imagewindow;
+    ChartViewer *chartwindow;
     QTimer *logupdater;
     QLabel *dirstatus;
     QProgressBar *progress;

tools/lammps-gui/lammpswrapper.cpp

@@ -58,6 +58,19 @@ double LammpsWrapper::get_thermo(const char *keyword)
     return val;
 }
 
+void *LammpsWrapper::last_thermo(const char *keyword, int index)
+{
+    void *ptr = nullptr;
+    if (lammps_handle) {
+#if defined(LAMMPS_GUI_USE_PLUGIN)
+        ptr = ((liblammpsplugin_t *)plugin_handle)->last_thermo(lammps_handle, keyword, index);
+#else
+        ptr           = lammps_last_thermo(lammps_handle, keyword, index);
+#endif
+    }
+    return ptr;
+}
+
 bool LammpsWrapper::is_running()
 {
     int val = 0;

tools/lammps-gui/lammpswrapper.h

@@ -30,6 +30,7 @@ public:
 
     int extract_setting(const char *keyword);
     double get_thermo(const char *keyword);
+    void *last_thermo(const char *keyword, int idx);
     bool is_open() const { return lammps_handle != nullptr; }
     bool is_running();
     bool has_error() const;

tools/lammps-gui/logwindow.cpp

@@ -13,7 +13,6 @@
 
 #include "logwindow.h"
 #include <QSettings>
-#include <cstdio>
 
 LogWindow::LogWindow(QWidget *parent) : QPlainTextEdit(parent)
 {
@@ -23,7 +22,6 @@ LogWindow::LogWindow(QWidget *parent) : QPlainTextEdit(parent)
 
 void LogWindow::closeEvent(QCloseEvent *event)
 {
-    fprintf(stderr, "log closing\n");
     QSettings settings;
     if (!isMaximized()) {
         settings.setValue("logx", width());