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

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This commit is contained in:
Axel Kohlmeyer
2023-08-05 14:27:26 -04:00
parent d414dd52d5
commit fe7681d0b3
8 changed files with 213 additions and 13 deletions
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68
tools/lammps-gui/lammpsgui.cpp
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@ -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),
dirstatus(nullptr), progress(nullptr), prefdialog(nullptr)
status(nullptr), logwindow(nullptr), imagewindow(nullptr), chartwindow(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()