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Merge pull request #4287 from akohlmey/collected-small-fixes

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Collected small fixes and updates for LAMMPS and LAMMPS-GUI
This commit is contained in:
Axel Kohlmeyer
2024-08-21 17:51:58 -04:00
committed by GitHub
parent b4eb027851 47b5b2dfa3
commit f36e09720a
22 changed files with 572 additions and 418 deletions
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85
tools/lammps-gui/chartviewer.cpp
View File

@ -18,7 +18,6 @@
#include <QAction>
#include <QApplication>
#include <QChart>
#include <QCheckBox>
#include <QCloseEvent>
#include <QComboBox>
#include <QEvent>
@ -57,17 +56,23 @@ ChartWindow::ChartWindow(const QString &_filename, QWidget *parent) :
auto *dummy = new QPushButton(QIcon(), "");
dummy->hide();
smooth = new QCheckBox("Show smooth graph");
smooth->setCheckState(Qt::Unchecked);
do_raw = true;
do_smooth = true;
smooth = new QComboBox;
smooth->addItem("Raw");
smooth->addItem("Smooth");
smooth->addItem("Both");
smooth->setCurrentIndex(2);
smooth->show();
window = new QSpinBox;
window->setRange(5, 100);
window->setRange(5, 999);
window->setValue(10);
window->setEnabled(false);
window->setEnabled(true);
window->setToolTip("Smoothing Window Size");
order = new QSpinBox;
order->setRange(1, 10);
order->setRange(1, 20);
order->setValue(4);
order->setEnabled(false);
order->setEnabled(true);
order->setToolTip("Smoothing Order");
auto *normal = new QPushButton(QIcon(":/icons/gtk-zoom-fit.png"), "");
@ -78,12 +83,12 @@ ChartWindow::ChartWindow(const QString &_filename, QWidget *parent) :
top->addSpacerItem(new QSpacerItem(1, 1, QSizePolicy::Expanding, QSizePolicy::Minimum));
top->addWidget(dummy);
top->addWidget(smooth);
top->addWidget(new QLabel(" Smooth:"));
top->addWidget(window);
top->addWidget(order);
top->addWidget(new QLabel(" "));
top->addWidget(new QLabel(" "));
top->addWidget(normal);
top->addWidget(new QLabel(" "));
top->addWidget(new QLabel("Select data:"));
top->addWidget(new QLabel(" Data:"));
top->addWidget(columns);
saveAsAct = file->addAction("&Save Graph As...", this, &ChartWindow::saveAs);
saveAsAct->setIcon(QIcon(":/icons/document-save-as.png"));
@ -107,7 +112,7 @@ ChartWindow::ChartWindow(const QString &_filename, QWidget *parent) :
layout->addLayout(top);
setLayout(layout);
connect(smooth, &QPushButton::released, this, &ChartWindow::update_smooth);
connect(smooth, SIGNAL(currentIndexChanged(int)), this, SLOT(select_smooth(int)));
connect(window, &QAbstractSpinBox::editingFinished, this, &ChartWindow::update_smooth);
connect(order, &QAbstractSpinBox::editingFinished, this, &ChartWindow::update_smooth);
connect(window, QOverload<int>::of(&QSpinBox::valueChanged), this, &ChartWindow::update_smooth);
@ -174,8 +179,11 @@ void ChartWindow::quit()
void ChartWindow::reset_zoom()
{
int choice = columns->currentData().toInt() - 1;
if ((choice >= 0) && (choice < charts.size())) charts[choice]->reset_zoom();
int choice = columns->currentData().toInt();
if ((choice >= 0) && (choice < charts.size())) {
charts[choice]->update_smooth();
charts[choice]->reset_zoom();
}
}
void ChartWindow::stop_run()
@ -186,17 +194,35 @@ void ChartWindow::stop_run()
if (main) main->stop_run();
}
void ChartWindow::update_smooth()
void ChartWindow::select_smooth(int)
{
bool do_smooth = smooth->isChecked();
switch (smooth->currentIndex()) {
case 0:
do_raw = true;
do_smooth = false;
break;
case 1:
do_raw = false;
do_smooth = true;
break;
case 2: // fallthrough
default:
do_raw = true;
do_smooth = true;
break;
}
window->setEnabled(do_smooth);
order->setEnabled(do_smooth);
update_smooth();
}
void ChartWindow::update_smooth()
{
int wval = window->value();
int oval = order->value();
for (auto &c : charts)
c->smooth_param(do_smooth, wval, oval);
c->smooth_param(do_raw, do_smooth, wval, oval);
}
void ChartWindow::saveAs()
@ -358,14 +384,11 @@ bool ChartWindow::eventFilter(QObject *watched, QEvent *event)
ChartViewer::ChartViewer(const QString &title, int _index, QWidget *parent) :
QChartView(parent), last_step(-1), index(_index), window(10), order(4), chart(new QChart),
series(new QLineSeries), smooth(nullptr), xaxis(new QValueAxis), yaxis(new QValueAxis),
do_smooth(false)
do_raw(true), do_smooth(true)
{
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);
xaxis->setLabelFormat("%d");
@ -379,6 +402,7 @@ ChartViewer::ChartViewer(const QString &title, int _index, QWidget *parent) :
setChart(chart);
setRubberBand(QChartView::RectangleRubberBand);
last_update = QTime::currentTime();
update_smooth();
}
/* -------------------------------------------------------------------- */
@ -425,8 +449,8 @@ void ChartViewer::add_data(int step, double data)
// update the chart display only after at least updchart milliseconds have passed
if (last_update.msecsTo(QTime::currentTime()) > settings.value("updchart", "500").toInt()) {
last_update = QTime::currentTime();
reset_zoom();
update_smooth();
reset_zoom();
}
}
}
@ -489,8 +513,12 @@ void ChartViewer::reset_zoom()
/* -------------------------------------------------------------------- */
void ChartViewer::smooth_param(bool _do_smooth, int _window, int _order)
void ChartViewer::smooth_param(bool _do_raw, bool _do_smooth, int _window, int _order)
{
// turn off raw plot
if (!_do_raw) {
if (do_raw) chart->removeSeries(series);
}
// turn off smooth plot
if (!_do_smooth) {
if (smooth) {
@ -499,6 +527,7 @@ void ChartViewer::smooth_param(bool _do_smooth, int _window, int _order)
smooth = nullptr;
}
}
do_raw = _do_raw;
do_smooth = _do_smooth;
window = _window;
order = _order;
@ -513,10 +542,22 @@ static QList<QPointF> calc_sgsmooth(const QList<QPointF> &input, const int windo
void ChartViewer::update_smooth()
{
auto allseries = chart->series();
if (do_raw) {
// add raw data if not in chart
if (!allseries.contains(series)) {
series->setPen(QPen(QBrush(QColor(100, 150, 255)), 3, Qt::SolidLine, Qt::RoundCap));
chart->addSeries(series);
series->attachAxis(xaxis);
series->attachAxis(yaxis);
}
}
if (do_smooth) {
if (series->count() > (2 * window)) {
if (!smooth) {
smooth = new QLineSeries;
smooth->setPen(QPen(QBrush(QColor(255, 125, 125)), 3, Qt::SolidLine, Qt::RoundCap));
chart->addSeries(smooth);
smooth->attachAxis(xaxis);
smooth->attachAxis(yaxis);

9
tools/lammps-gui/chartviewer.h
View File

@ -25,7 +25,6 @@ class QCloseEvent;
class QEvent;
class QMenuBar;
class QMenu;
class QCheckBox;
class QSpinBox;
namespace QtCharts {
class ChartViewer;
@ -51,6 +50,7 @@ private slots:
void quit();
void reset_zoom();
void stop_run();
void select_smooth(int selection);
void update_smooth();
void saveAs();
@ -65,12 +65,13 @@ protected:
bool eventFilter(QObject *watched, QEvent *event) override;
private:
bool do_raw, do_smooth;
QMenuBar *menu;
QMenu *file;
QComboBox *columns;
QAction *saveAsAct, *exportCsvAct, *exportDatAct, *exportYamlAct;
QAction *closeAct, *stopAct, *quitAct;
QCheckBox *smooth;
QComboBox *smooth;
QSpinBox *window, *order;
QString filename;
@ -94,7 +95,7 @@ public:
void add_data(int step, double data);
void reset_zoom();
void smooth_param(bool _do_smooth, int _window, int _order);
void smooth_param(bool _do_raw, bool _do_smooth, int _window, int _order);
void update_smooth();
int get_index() const { return index; };
@ -111,7 +112,7 @@ private:
QValueAxis *xaxis;
QValueAxis *yaxis;
QTime last_update;
bool do_smooth;
bool do_raw, do_smooth;
};
} // namespace QtCharts
#endif

2
tools/lammps-gui/imageviewer.cpp
View File

@ -133,7 +133,7 @@ static int get_pte_from_mass(double mass)
static const QString blank(" ");
ImageViewer::ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QString title, QWidget *parent) :
ImageViewer::ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QWidget *parent) :
QDialog(parent), menuBar(new QMenuBar), imageLabel(new QLabel), scrollArea(new QScrollArea),
saveAsAct(nullptr), copyAct(nullptr), cmdAct(nullptr), zoomInAct(nullptr), zoomOutAct(nullptr),
normalSizeAct(nullptr), lammps(_lammps), group("all"), filename(fileName), useelements(false),

3
tools/lammps-gui/imageviewer.h
View File

@ -34,8 +34,7 @@ class ImageViewer : public QDialog {
Q_OBJECT
public:
explicit ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QString title = "",
QWidget *parent = nullptr);
explicit ImageViewer(const QString &fileName, LammpsWrapper *_lammps, QWidget *parent = nullptr);
private slots:
void saveAs();

3
tools/lammps-gui/lammpsgui.cpp
View File

@ -823,8 +823,7 @@ void LammpsGui::inspect_file(const QString &fileName)
dataviewer->show();
ilist->data = dataviewer;
QFile(infodata).remove();
auto *inspect_image = new ImageViewer(
fileName, &lammps, QString("LAMMPS-GUI: Image for %1").arg(shortName));
auto *inspect_image = new ImageViewer(fileName, &lammps);
inspect_image->setFont(font());
inspect_image->show();
ilist->image = inspect_image;