ICODE-ADC/lammps
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add restart file inspector showing system info, data file, and snapshot image

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This commit is contained in:
Axel Kohlmeyer
2024-08-05 20:04:44 -04:00
parent 7561e05218
commit 0216692698
10 changed files with 117 additions and 15 deletions
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61
tools/lammps-gui/lammpsgui.cpp
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@ -26,8 +26,10 @@
#include "stdcapture.h"
#include "ui_lammpsgui.h"
#include <QByteArray>
#include <QClipboard>
#include <QCoreApplication>
#include <QDataStream>
#include <QDesktopServices>
#include <QEvent>
#include <QFileDialog>
@ -198,6 +200,7 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
connect(ui->actionSave, &QAction::triggered, this, &LammpsGui::save);
connect(ui->actionSave_As, &QAction::triggered, this, &LammpsGui::save_as);
connect(ui->actionView, &QAction::triggered, this, &LammpsGui::view);
connect(ui->actionInspect, &QAction::triggered, this, &LammpsGui::inspect);
connect(ui->actionQuit, &QAction::triggered, this, &LammpsGui::quit);
connect(ui->actionCopy, &QAction::triggered, this, &LammpsGui::copy);
connect(ui->actionCut, &QAction::triggered, this, &LammpsGui::cut);
@ -406,6 +409,12 @@ void LammpsGui::view()
view_file(fileName);
}
void LammpsGui::inspect()
{
QString fileName = QFileDialog::getOpenFileName(this, "Open the restart file");
inspect_file(fileName);
}
void LammpsGui::open_recent()
{
auto *act = qobject_cast<QAction *>(sender());
@ -666,6 +675,58 @@ void LammpsGui::view_file(const QString &fileName)
}
}
// read restart file into LAMMPS instance and launch image viewer
void LammpsGui::inspect_file(const QString &fileName)
{
QFile file(fileName);
if (!file.open(QIODevice::ReadOnly)) {
QMessageBox::warning(this, "Warning",
"Cannot open file " + fileName + ": " + file.errorString() + ".\n");
return;
}
char magic[16] = " ";
QDataStream in(&file);
in.readRawData(magic, 16);
file.close();
if (strcmp(magic, LAMMPS_MAGIC) != 0) {
QMessageBox::warning(this, "Warning",
"File " + fileName + " is not a LAMMPS restart file.\n");
return;
}
// LAMMPS is not re-entrant, so we can only query LAMMPS when it is not running a simulation
if (!lammps.is_running()) {
start_lammps();
lammps.command("clear");
lammps.command(QString("read_restart %1").arg(fileName).toLocal8Bit());
capturer->BeginCapture();
lammps.command("info system comm group compute fix");
capturer->EndCapture();
auto info = capturer->GetCapture();
auto infolog = QString("%1.info.log").arg(fileName);
QFile dumpinfo(infolog);
if (dumpinfo.open(QIODevice::WriteOnly)) {
auto shortName = QFileInfo(fileName).fileName();
auto infodata = QString("%1.tmp.data").arg(fileName);
dumpinfo.write(info.c_str(), info.size());
dumpinfo.close();
auto *infoviewer =
new FileViewer(infolog, QString("LAMMPS-GUI: restart info for %1").arg(shortName));
infoviewer->show();
dumpinfo.remove();
lammps.command(QString("write_data %1 noinit").arg(infodata).toLocal8Bit());
auto *dataviewer =
new FileViewer(infodata, QString("LAMMPS-GUI: data file for %1").arg(shortName));
dataviewer->show();
QFile(infodata).remove();
auto *inspect_image = new ImageViewer(
fileName, &lammps, QString("LAMMPS-GUI: Image for %1").arg(shortName));
inspect_image->show();
}
}
}
// write file and update CWD to its folder
void LammpsGui::write_file(const QString &fileName)