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lammps/tools/lammps-gui/lammpsgui.cpp

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/* ----------------------------------------------------------------------
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 "lammpsgui.h"
#include "highlighter.h"
#include "imageviewer.h"
#include "lammpsrunner.h"
#include "preferences.h"
#include "stdcapture.h"
#include "ui_lammpsgui.h"
#include <QDesktopServices>
#include <QFileDialog>
#include <QFileInfo>
#include <QFont>
#include <QLabel>
#include <QMessageBox>
#include <QPlainTextEdit>
#include <QProgressBar>
#include <QShortcut>
#include <QStatusBar>
#include <QTextStream>
#include <QTimer>
#include <QUrl>
#include <cstring>
#include <string>
#if defined(LAMMPS_GUI_USE_PLUGIN)
#include "liblammpsplugin.h"
#else
#include "library.h"
#endif
#if defined(_OPENMP)
#include <cstdlib>
#include <omp.h>
#endif
#if defined(_WIN32)
#include <io.h>
#else
#include <unistd.h>
#endif
// duplicate string
static char *mystrdup(const std::string &text)
{
auto tmp = new char[text.size() + 1];
memcpy(tmp, text.c_str(), text.size() + 1);
return tmp;
}
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), lammps_handle(nullptr),
plugin_handle(nullptr), plugin_path(nullptr), is_running(false)
{
ui->setupUi(this);
this->setCentralWidget(ui->textEdit);
highlighter = new Highlighter(ui->textEdit->document());
prefdialog = new Preferences(this);
capturer = new StdCapture;
current_file.clear();
current_dir = QDir(".").absolutePath();
recent_files.clear();
#if defined(_OPENMP)
// use maximum number of available threads unless OMP_NUM_THREADS was set
auto nthreads = std::to_string(omp_get_max_threads());
#if _WIN32
if (!getenv("OMP_NUM_THREADS")) {
_putenv_s("OMP_NUM_THREADS", nthreads.c_str());
}
#else
setenv("OMP_NUM_THREADS", nthreads.c_str(), 0);
#endif
#endif
const char *tmpdir = getenv("TMPDIR");
if (!tmpdir) tmpdir = getenv("TMP");
if (!tmpdir) tmpdir = getenv("TEMPDIR");
if (!tmpdir) tmpdir = getenv("TEMP");
#if _WIN32
if (!tmpdir) tmpdir = "C:\\Windows\\Temp";
#else
if (!tmpdir) tmpdir = "/tmp";
#endif
temp_dir = tmpdir;
lammps_args.clear();
lammps_args.push_back(mystrdup("LAMMPS-GUI"));
lammps_args.push_back(mystrdup("-log"));
lammps_args.push_back(mystrdup("none"));
lammps_args.push_back(mystrdup("-suffix"));
lammps_args.push_back(mystrdup("omp"));
setWindowIcon(QIcon(":/lammps-icon-128x128.png"));
#if (__APPLE__)
QFont text_font("Menlo");
#else
QFont text_font(":/Monospace.ttf");
#endif
text_font.setStyleHint(QFont::TypeWriter);
ui->textEdit->document()->setDefaultFont(text_font);
ui->textEdit->setMinimumSize(600, 400);
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);
connect(ui->actionSave_As, &QAction::triggered, this, &LammpsGui::save_as);
connect(ui->actionQuit, &QAction::triggered, this, &LammpsGui::quit);
connect(ui->actionCopy, &QAction::triggered, this, &LammpsGui::copy);
connect(ui->actionCut, &QAction::triggered, this, &LammpsGui::cut);
connect(ui->actionPaste, &QAction::triggered, this, &LammpsGui::paste);
connect(ui->actionUndo, &QAction::triggered, this, &LammpsGui::undo);
connect(ui->actionRedo, &QAction::triggered, this, &LammpsGui::redo);
connect(ui->actionRun_Buffer, &QAction::triggered, this, &LammpsGui::run_buffer);
connect(ui->actionStop_LAMMPS, &QAction::triggered, this, &LammpsGui::stop_run);
connect(ui->actionImage, &QAction::triggered, this, &LammpsGui::view_image);
connect(ui->actionAbout_LAMMPS_GUI, &QAction::triggered, this, &LammpsGui::about);
connect(ui->action_Help, &QAction::triggered, this, &LammpsGui::help);
connect(ui->actionLAMMPS_Manual, &QAction::triggered, this, &LammpsGui::manual);
connect(ui->actionEdit_Preferences, &QAction::triggered, this, &LammpsGui::preferences);
connect(ui->textEdit->document(), &QTextDocument::modificationChanged, this,
&LammpsGui::modified);
#if !QT_CONFIG(clipboard)
ui->actionCut->setEnabled(false);
ui->actionCopy->setEnabled(false);
ui->actionPaste->setEnabled(false);
#endif
status = new QLabel("Ready.");
status->setFixedWidth(250);
ui->statusbar->addWidget(status);
dirstatus = new QLabel(QString(" Directory: ") + current_dir);
dirstatus->setMinimumWidth(500);
ui->statusbar->addWidget(dirstatus);
progress = new QProgressBar();
progress->setRange(0, 1000);
progress->setMinimumWidth(500);
progress->hide();
dirstatus->show();
ui->statusbar->addWidget(progress);
#if defined(LAMMPS_GUI_USE_PLUGIN)
liblammpsplugin_t *lammps = nullptr;
for (const auto libfile : {"liblammps.so", "./liblammps.so", "liblammps.dylib",
"./liblammps.dylib", "liblammps.dll"}) {
if (!lammps) lammps = liblammpsplugin_load(libfile);
if (lammps) {
plugin_path = libfile;
break;
}
}
bool do_exit = !lammps || (lammps && lammps->abiversion != LAMMPSPLUGIN_ABI_VERSION);
if (!lammps) QMessageBox::critical(this, "Error", "Cannot open LAMMPS shared library file");
if (lammps && (lammps->abiversion != LAMMPSPLUGIN_ABI_VERSION))
QMessageBox::critical(this, "Warning",
"ERROR: LAMMPS lib plugin ABI version does not match");
plugin_handle = lammps;
if (do_exit) exit(1);
#endif
if (filename) {
open_file(filename);
} else {
setWindowTitle(QString("LAMMPS-GUI - *unknown*"));
}
}
LammpsGui::~LammpsGui()
{
delete ui;
delete highlighter;
delete capturer;
delete status;
delete logwindow;
delete imagewindow;
delete dirstatus;
}
void LammpsGui::new_document()
{
current_file.clear();
ui->textEdit->document()->setPlainText(QString());
#if defined(LAMMPS_GUI_USE_PLUGIN)
if (lammps_handle) ((liblammpsplugin_t *)plugin_handle)->close(lammps_handle);
#else
if (lammps_handle) lammps_close(lammps_handle);
#endif
lammps_handle = nullptr;
setWindowTitle(QString("LAMMPS-GUI - *unknown*"));
}
void LammpsGui::open()
{
QString fileName = QFileDialog::getOpenFileName(this, "Open the file");
open_file(fileName);
}
// open file and switch CWD to path of file
void LammpsGui::open_file(const QString &fileName)
{
if (ui->textEdit->document()->isModified()) {
QMessageBox msg;
msg.setWindowTitle("Unsaved Changes");
msg.setWindowIcon(windowIcon());
msg.setText(QString("The buffer ") + current_file + " has changes");
msg.setInformativeText("Do you want to save the file before opening a new file?");
msg.setIcon(QMessageBox::Question);
msg.setStandardButtons(QMessageBox::Yes | QMessageBox::No | QMessageBox::Cancel);
int rv = msg.exec();
switch (rv) {
case QMessageBox::Yes:
save();
break;
case QMessageBox::Cancel:
return;
break;
case QMessageBox::No: // fallthrough
default:
// do nothing
break;
}
}
QFileInfo path(fileName);
current_file = path.fileName();
current_dir = path.absolutePath();
QFile file(path.absoluteFilePath());
QDir::setCurrent(current_dir);
if (!file.open(QIODevice::ReadOnly | QFile::Text)) {
QMessageBox::warning(this, "Warning",
"Cannot open file " + path.absoluteFilePath() + ": " +
file.errorString());
return;
}
setWindowTitle(QString("LAMMPS-GUI - " + current_file));
QTextStream in(&file);
QString text = in.readAll();
ui->textEdit->document()->setPlainText(text);
ui->textEdit->moveCursor(QTextCursor::Start, QTextCursor::MoveAnchor);
ui->textEdit->document()->setModified(false);
file.close();
dirstatus->setText(QString(" Directory: ") + current_dir);
}
void LammpsGui::write_file(const QString &fileName)
{
QFile file(fileName);
QFileInfo path(file);
current_file = path.fileName();
current_dir = path.absolutePath();
if (!file.open(QIODevice::WriteOnly | QFile::Text)) {
QMessageBox::warning(this, "Warning", "Cannot save file: " + file.errorString());
return;
}
setWindowTitle(QString("LAMMPS-GUI - " + current_file));
QTextStream out(&file);
QString text = ui->textEdit->toPlainText();
out << text;
file.close();
dirstatus->setText(QString(" Directory: ") + current_dir);
ui->textEdit->document()->setModified(false);
}
void LammpsGui::save()
{
QString fileName = current_file;
// If we don't have a filename from before, get one.
if (fileName.isEmpty()) fileName = QFileDialog::getSaveFileName(this, "Save");
write_file(fileName);
}
void LammpsGui::save_as()
{
QString fileName = QFileDialog::getSaveFileName(this, "Save as");
write_file(fileName);
}
void LammpsGui::quit()
{
#if defined(LAMMPS_GUI_USE_PLUGIN)
if (lammps_handle) {
liblammpsplugin_t *lammps = (liblammpsplugin_t *)plugin_handle;
lammps->close(lammps_handle);
lammps->mpi_finalize();
lammps->kokkos_finalize();
lammps->python_finalize();
}
#else
if (lammps_handle) {
lammps_close(lammps_handle);
lammps_mpi_finalize();
lammps_kokkos_finalize();
lammps_python_finalize();
}
#endif
if (ui->textEdit->document()->isModified()) {
QMessageBox msg;
msg.setWindowTitle("Unsaved Changes");
msg.setWindowIcon(windowIcon());
msg.setText(QString("The buffer ") + current_file + " has changes");
msg.setInformativeText("Do you want to save the file before exiting?");
msg.setIcon(QMessageBox::Question);
msg.setStandardButtons(QMessageBox::Yes | QMessageBox::No | QMessageBox::Cancel);
int rv = msg.exec();
switch (rv) {
case QMessageBox::Yes:
save();
break;
case QMessageBox::Cancel:
return;
break;
case QMessageBox::No: // fallthrough
default:
// do nothing
break;
}
}
QCoreApplication::quit();
}
void LammpsGui::copy()
{
#if QT_CONFIG(clipboard)
ui->textEdit->copy();
#endif
}
void LammpsGui::cut()
{
#if QT_CONFIG(clipboard)
ui->textEdit->cut();
#endif
}
void LammpsGui::paste()
{
#if QT_CONFIG(clipboard)
ui->textEdit->paste();
#endif
}
void LammpsGui::undo()
{
ui->textEdit->undo();
}
void LammpsGui::redo()
{
ui->textEdit->redo();
}
void LammpsGui::stop_run()
{
#if defined(LAMMPS_GUI_USE_PLUGIN)
((liblammpsplugin_t *)plugin_handle)->force_timeout(lammps_handle);
#else
lammps_force_timeout(lammps_handle);
#endif
}
void LammpsGui::logupdate()
{
double t_elapsed, t_remain, t_total;
int completed = 1000;
#if defined(LAMMPS_GUI_USE_PLUGIN)
liblammpsplugin_t *lammps = (liblammpsplugin_t *)plugin_handle;
if (lammps->is_running(lammps_handle)) {
t_elapsed = lammps->get_thermo(lammps_handle, "cpu");
t_remain = lammps->get_thermo(lammps_handle, "cpuremain");
t_total = t_elapsed + t_remain + 1.0e-10;
completed = t_elapsed / t_total * 1000.0;
}
#else
if (lammps_is_running(lammps_handle)) {
t_elapsed = lammps_get_thermo(lammps_handle, "cpu");
t_remain = lammps_get_thermo(lammps_handle, "cpuremain");
t_total = t_elapsed + t_remain + 1.0e-10;
completed = t_elapsed / t_total * 1000.0;
}
#endif
progress->setValue(completed);
if (logwindow) {
const auto text = capturer->GetChunk();
if (text.size() > 0) {
logwindow->insertPlainText(text.c_str());
logwindow->moveCursor(QTextCursor::End);
logwindow->textCursor().deleteChar();
}
}
}
void LammpsGui::modified()
{
const QString modflag(" - *modified*");
auto title = windowTitle().remove(modflag);
if (ui->textEdit->document()->isModified())
setWindowTitle(title + modflag);
else
setWindowTitle(title);
}
void LammpsGui::run_done()
{
logupdater->stop();
delete logupdater;
logupdater = nullptr;
progress->setValue(1000);
capturer->EndCapture();
auto log = capturer->GetCapture();
logwindow->insertPlainText(log.c_str());
logwindow->moveCursor(QTextCursor::End);
bool success = true;
constexpr int BUFLEN = 1024;
char errorbuf[BUFLEN];
#if defined(LAMMPS_GUI_USE_PLUGIN)
liblammpsplugin_t *lammps = (liblammpsplugin_t *)plugin_handle;
if (lammps->has_error(lammps_handle)) {
lammps->get_last_error_message(lammps_handle, errorbuf, BUFLEN);
success = false;
}
#else
if (lammps_has_error(lammps_handle)) {
lammps_get_last_error_message(lammps_handle, errorbuf, BUFLEN);
success = false;
}
#endif
if (success) {
status->setText("Ready.");
} else {
status->setText("Failed.");
QMessageBox::critical(this, "LAMMPS-GUI Error",
QString("Error running LAMMPS:\n\n") + errorbuf);
}
is_running = false;
progress->hide();
dirstatus->show();
}
void LammpsGui::run_buffer()
{
progress->setValue(0);
dirstatus->hide();
progress->show();
status->setText("Running LAMMPS. Please wait...");
status->repaint();
start_lammps();
if (!lammps_handle) return;
clear();
capturer->BeginCapture();
char *input = mystrdup(ui->textEdit->toPlainText().toStdString());
is_running = true;
LammpsRunner *runner = new LammpsRunner(this);
runner->setup_run(lammps_handle, input, plugin_handle);
connect(runner, &LammpsRunner::resultReady, this, &LammpsGui::run_done);
connect(runner, &LammpsRunner::finished, runner, &QObject::deleteLater);
runner->start();
logwindow = new QPlainTextEdit();
logwindow->setReadOnly(true);
logwindow->setCenterOnScroll(true);
logwindow->moveCursor(QTextCursor::End);
logwindow->setWindowTitle("LAMMPS-GUI - Output from running LAMMPS on buffer - " +
current_file);
logwindow->setWindowIcon(QIcon(":/lammps-icon-128x128.png"));
#if (__APPLE__)
QFont text_font("Menlo");
#else
QFont text_font(":/Monospace.ttf");
#endif
text_font.setStyleHint(QFont::TypeWriter);
logwindow->document()->setDefaultFont(text_font);
logwindow->setLineWrapMode(QPlainTextEdit::NoWrap);
logwindow->setMinimumSize(600, 400);
QShortcut *shortcut = new QShortcut(QKeySequence(Qt::CTRL + Qt::Key_W), logwindow);
QObject::connect(shortcut, &QShortcut::activated, logwindow, &QPlainTextEdit::close);
shortcut = new QShortcut(QKeySequence(Qt::CTRL + Qt::Key_Slash), logwindow);
QObject::connect(shortcut, &QShortcut::activated, this, &LammpsGui::stop_run);
logwindow->show();
logupdater = new QTimer(this);
connect(logupdater, &QTimer::timeout, this, &LammpsGui::logupdate);
logupdater->start(1000);
}
void LammpsGui::view_image()
{
// LAMMPS is not re-entrant, so we can only query LAMMPS when it is not running
if (!is_running) {
start_lammps();
int box = 0;
#if defined(LAMMPS_GUI_USE_PLUGIN)
box = ((liblammpsplugin_t *)plugin_handle)->extract_setting(lammps_handle, "box_exists");
#else
box = lammps_extract_setting(lammps_handle, "box_exist");
#endif
if (!box) {
QMessageBox::warning(this, "ImageViewer Error",
"Cannot create snapshot image without a system box");
return;
}
std::string dumpcmd = "write_dump all image '";
QString dumpfile = temp_dir;
#if defined(_WIN32)
dumpfile += '\\';
#else
dumpfile += '/';
#endif
dumpfile += current_file + ".ppm";
dumpcmd += dumpfile.toStdString() + "' type type size 800 600";
#if defined(LAMMPS_GUI_USE_PLUGIN)
((liblammpsplugin_t *)plugin_handle)->command(lammps_handle, dumpcmd.c_str());
#else
lammps_command(lammps_handle, dumpcmd.c_str());
#endif
imagewindow = new ImageViewer(dumpfile);
#if 0
#if defined(_WIN32)
_unlink(dumpfile.toLocal8Bit());
#else
unlink(dumpfile.toLocal8Bit());
#endif
#endif
} else {
QMessageBox::warning(this, "ImageViewer Error",
"Cannot create snapshot image while LAMMPS is running");
return;
}
imagewindow->show();
}
void LammpsGui::clear()
{
if (lammps_handle) {
#if defined(LAMMPS_GUI_USE_PLUGIN)
((liblammpsplugin_t *)plugin_handle)->command(lammps_handle, "clear");
#else
lammps_command(lammps_handle, "clear");
#endif
}
ui->textEdit->moveCursor(QTextCursor::Start, QTextCursor::MoveAnchor);
}
void LammpsGui::about()
{
std::string version = "This is LAMMPS-GUI version " LAMMPS_GUI_VERSION;
#if defined(LAMMPS_GUI_USE_PLUGIN)
version += " - LAMMPS linked dynamically";
if (plugin_path) {
version += " from file ";
version += plugin_path;
}
#else
version += " - LAMMPS linked statically";
#endif
std::string info = "LAMMPS is currently running. LAMMPS config info not available.";
// LAMMPS is not re-entrant, so we can only query LAMMPS when it is not running
if (!is_running) {
start_lammps();
capturer->BeginCapture();
#if defined(LAMMPS_GUI_USE_PLUGIN)
((liblammpsplugin_t *)plugin_handle)->commands(lammps_handle, "info config");
#else
lammps_command(lammps_handle, "info config");
#endif
capturer->EndCapture();
info = capturer->GetCapture();
auto start = info.find("LAMMPS version:");
auto end = info.find("Info-Info-Info", start);
info = std::string(info, start, end - start);
}
QMessageBox msg;
msg.setWindowTitle("About LAMMPS-GUI");
msg.setText(version.c_str());
msg.setInformativeText(info.c_str());
msg.setIconPixmap(QPixmap(":/lammps-icon-128x128.png").scaled(64, 64));
msg.setStandardButtons(QMessageBox::Ok);
QFont font;
font.setFixedPitch(true);
font.setStyleHint(QFont::TypeWriter);
font.setFamilies(QStringList({"Arial", "Helvetica"}));
font.setPointSize(8);
msg.setFont(font);
msg.exec();
}
void LammpsGui::help()
{
QString helpmsg = "This is LAMMPS-GUI version " LAMMPS_GUI_VERSION;
QMessageBox::information(this, "LAMMPS-GUI Help", helpmsg);
}
void LammpsGui::manual()
{
QDesktopServices::openUrl(QUrl("https://docs.lammps.org/"));
}
void LammpsGui::preferences()
{
QString helpmsg = "This is LAMMPS-GUI version " LAMMPS_GUI_VERSION;
QMessageBox::information(this, "LAMMPS-GUI Help", helpmsg);
}
void LammpsGui::start_lammps()
{
char **args = lammps_args.data();
int nargs = lammps_args.size();
#if defined(LAMMPS_GUI_USE_PLUGIN)
liblammpsplugin_t *lammps = (liblammpsplugin_t *)plugin_handle;
// Create LAMMPS instance if not already present
if (!lammps_handle) lammps_handle = lammps->open_no_mpi(nargs, args, nullptr);
if (lammps->has_error(lammps_handle)) {
constexpr int BUFLEN = 1024;
char errorbuf[BUFLEN];
lammps->get_last_error_message(lammps_handle, errorbuf, BUFLEN);
QMessageBox::critical(this, "LAMMPS-GUI Error",
QString("Error launching LAMMPS:\n\n") + errorbuf);
}
#else
// Create LAMMPS instance if not already present
if (!lammps_handle) lammps_handle = lammps_open_no_mpi(nargs, args, nullptr);
if (lammps_has_error(lammps_handle)) {
constexpr int BUFLEN = 1024;
char errorbuf[BUFLEN];
lammps_get_last_error_message(lammps_handle, errorbuf, BUFLEN);
QMessageBox::critical(this, "LAMMPS-GUI Error",
QString("Error launching LAMMPS:\n\n") + errorbuf);
}
#endif
}
// Local Variables:
// c-basic-offset: 4
// End:
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