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add View in OVITO and View in VMD entries to Run menu

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This commit is contained in:
Axel Kohlmeyer
2023-08-15 08:04:01 -04:00
parent a5b2461e36
commit e886d01190
6 changed files with 116 additions and 0 deletions
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89
tools/lammps-gui/lammpsgui.cpp
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@ -32,10 +32,12 @@
#include <QLocale>
#include <QMessageBox>
#include <QPlainTextEdit>
#include <QProcess>
#include <QProgressBar>
#include <QSettings>
#include <QShortcut>
#include <QStatusBar>
#include <QStringList>
#include <QTextStream>
#include <QThread>
#include <QTimer>
@ -60,6 +62,34 @@ static char *mystrdup(const std::string &text)
return tmp;
}
// find if executable is in path
// https://stackoverflow.com/a/51041497
static bool has_exe(const QString &exe)
{
QProcess findProcess;
QStringList arguments;
arguments << exe;
#if defined(_WIN32)
findProcess.start("where", arguments);
#else
findProcess.start("which", arguments);
#endif
findProcess.setReadChannel(QProcess::ProcessChannel::StandardOutput);
if (!findProcess.waitForFinished()) return false; // Not found or which does not work
QString retStr(findProcess.readAll());
retStr = retStr.trimmed();
QFile file(retStr);
QFileInfo check_file(file);
if (check_file.exists() && check_file.isFile())
return true; // Found!
else
return false; // Not found!
}
LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
QMainWindow(parent), ui(new Ui::LammpsGui), highlighter(nullptr), capturer(nullptr),
status(nullptr), logwindow(nullptr), imagewindow(nullptr), chartwindow(nullptr),
@ -140,6 +170,12 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
update_recents();
// check if we have OVITO and VMD installed and deacivate actions if not
ui->actionView_in_OVITO->setEnabled(has_exe("ovito"));
ui->actionView_in_OVITO->setData("ovito");
ui->actionView_in_VMD->setEnabled(has_exe("vmd"));
ui->actionView_in_VMD->setData("vmd");
connect(ui->actionNew, &QAction::triggered, this, &LammpsGui::new_document);
connect(ui->actionOpen, &QAction::triggered, this, &LammpsGui::open);
connect(ui->actionSave, &QAction::triggered, this, &LammpsGui::save);
@ -160,6 +196,8 @@ LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
connect(ui->actionLAMMPS_Manual, &QAction::triggered, this, &LammpsGui::manual);
connect(ui->actionPreferences, &QAction::triggered, this, &LammpsGui::preferences);
connect(ui->actionDefaults, &QAction::triggered, this, &LammpsGui::defaults);
connect(ui->actionView_in_OVITO, &QAction::triggered, this, &LammpsGui::start_exe);
connect(ui->actionView_in_VMD, &QAction::triggered, this, &LammpsGui::start_exe);
connect(ui->actionView_Log_Window, &QAction::triggered, this, &LammpsGui::view_log);
connect(ui->actionView_Graph_Window, &QAction::triggered, this, &LammpsGui::view_chart);
connect(ui->actionView_Image_Window, &QAction::triggered, this, &LammpsGui::view_image);
@ -259,6 +297,57 @@ void LammpsGui::open_recent()
if (act) open_file(act->data().toString());
}
void LammpsGui::start_exe()
{
if (!lammps.extract_setting("box_exists")) return;
QAction *act = qobject_cast<QAction *>(sender());
if (act) {
auto exe = act->data().toString();
QString datacmd = "write_data ";
QDir datadir(QDir::tempPath());
QFile datafile(datadir.absoluteFilePath(current_file + ".data"));
datacmd += datafile.fileName();
if (exe == "vmd") {
QStringList args;
QFile vmdfile(datadir.absoluteFilePath(current_file + ".vmd"));
vmdfile.open(QIODevice::WriteOnly);
vmdfile.write("package require topotools\n");
vmdfile.write("topo readlammpsdata ");
vmdfile.write(datafile.fileName().toLocal8Bit());
vmdfile.write("\ntopo guessatom lammps data\n");
vmdfile.write("animate write psf ");
vmdfile.write(datafile.fileName().toLocal8Bit());
vmdfile.write(".psf\nanimate write dcd ");
vmdfile.write(datafile.fileName().toLocal8Bit());
vmdfile.write(".dcd\nmol delete top\nmol new ");
vmdfile.write(datafile.fileName().toLocal8Bit());
vmdfile.write(".psf type psf waitfor all\nmol addfile ");
vmdfile.write(datafile.fileName().toLocal8Bit());
vmdfile.write(".dcd type dcd waitfor all\nfile delete ");
vmdfile.write(datafile.fileName().toLocal8Bit());
vmdfile.write(" ");
vmdfile.write(vmdfile.fileName().toLocal8Bit());
vmdfile.write(" ");
vmdfile.write(datafile.fileName().toLocal8Bit());
vmdfile.write(".dcd ");
vmdfile.write(datafile.fileName().toLocal8Bit());
vmdfile.write(".psf\n");
vmdfile.close();
args << "-e" << vmdfile.fileName();
lammps.command(datacmd.toLocal8Bit());
auto *vmd = new QProcess(this);
vmd->start(exe, args);
}
if (exe == "ovito") {
QStringList args;
args << datafile.fileName();
lammps.command(datacmd.toLocal8Bit());
auto *ovito = new QProcess(this);
ovito->start(exe, args);
}
}
}
void LammpsGui::update_recents(const QString &filename)
{
QSettings settings;