576 lines
18 KiB
C++
576 lines
18 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, Sandia National Laboratories
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LAMMPS development team: developers@lammps.org
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#include "lammpsgui.h"
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#include "highlighter.h"
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#include "lammpsrunner.h"
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#include "preferences.h"
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#include "stdcapture.h"
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#include "ui_lammpsgui.h"
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#include <QFileDialog>
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#include <QFileInfo>
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#include <QFont>
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#include <QLabel>
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#include <QMessageBox>
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#include <QPlainTextEdit>
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#include <QProgressBar>
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#include <QShortcut>
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#include <QStatusBar>
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#include <QTextStream>
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#include <QTimer>
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#include <cstring>
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#include <string>
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#if defined(LAMMPS_GUI_USE_PLUGIN)
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#include "liblammpsplugin.h"
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#else
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#include "library.h"
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#endif
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#if defined(_OPENMP)
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#include <cstdlib>
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#include <omp.h>
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#endif
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// duplicate string
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static char *mystrdup(const std::string &text)
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{
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auto tmp = new char[text.size() + 1];
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memcpy(tmp, text.c_str(), text.size() + 1);
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return tmp;
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}
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LammpsGui::LammpsGui(QWidget *parent, const char *filename) :
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QMainWindow(parent), ui(new Ui::LammpsGui), highlighter(nullptr), capturer(nullptr),
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status(nullptr), logwindow(nullptr), logupdater(nullptr), progress(nullptr),
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prefdialog(nullptr), lammps_handle(nullptr), plugin_handle(nullptr), plugin_path(nullptr),
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is_running(false)
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{
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ui->setupUi(this);
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this->setCentralWidget(ui->textEdit);
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highlighter = new Highlighter(ui->textEdit->document());
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prefdialog = new Preferences(this);
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capturer = new StdCapture;
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current_file.clear();
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recent_files.clear();
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#if defined(_OPENMP)
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// use maximum number of available threads unless OMP_NUM_THREADS was set
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auto nthreads = std::to_string(omp_get_max_threads());
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#if _WIN32
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if (!getenv("OMP_NUM_THREADS")) {
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_putenv_s("OMP_NUM_THREADS", nthreads.c_str());
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}
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#else
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setenv("OMP_NUM_THREADS", nthreads.c_str(), 0);
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#endif
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#endif
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lammps_args.clear();
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lammps_args.push_back(mystrdup("LAMMPS-GUI"));
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lammps_args.push_back(mystrdup("-log"));
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lammps_args.push_back(mystrdup("none"));
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lammps_args.push_back(mystrdup("-suffix"));
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lammps_args.push_back(mystrdup("omp"));
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setWindowIcon(QIcon(":/lammps-icon-128x128.png"));
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#if (__APPLE__)
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QFont text_font("Menlo");
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#else
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QFont text_font(":/Monospace.ttf");
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#endif
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text_font.setStyleHint(QFont::TypeWriter);
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ui->textEdit->document()->setDefaultFont(text_font);
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ui->textEdit->setMinimumSize(600, 400);
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connect(ui->actionNew, &QAction::triggered, this, &LammpsGui::new_document);
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connect(ui->actionOpen, &QAction::triggered, this, &LammpsGui::open);
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connect(ui->actionSave, &QAction::triggered, this, &LammpsGui::save);
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connect(ui->actionSave_As, &QAction::triggered, this, &LammpsGui::save_as);
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connect(ui->actionQuit, &QAction::triggered, this, &LammpsGui::quit);
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connect(ui->actionCopy, &QAction::triggered, this, &LammpsGui::copy);
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connect(ui->actionCut, &QAction::triggered, this, &LammpsGui::cut);
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connect(ui->actionPaste, &QAction::triggered, this, &LammpsGui::paste);
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connect(ui->actionUndo, &QAction::triggered, this, &LammpsGui::undo);
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connect(ui->actionRedo, &QAction::triggered, this, &LammpsGui::redo);
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connect(ui->actionRun_Buffer, &QAction::triggered, this, &LammpsGui::run_buffer);
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connect(ui->actionStop_LAMMPS, &QAction::triggered, this, &LammpsGui::stop_run);
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connect(ui->actionAbout_LAMMPS_GUI, &QAction::triggered, this, &LammpsGui::about);
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connect(ui->action_Help, &QAction::triggered, this, &LammpsGui::help);
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connect(ui->actionEdit_Preferences, &QAction::triggered, this, &LammpsGui::preferences);
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connect(ui->textEdit->document(), &QTextDocument::modificationChanged, this,
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&LammpsGui::modified);
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#if !QT_CONFIG(clipboard)
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ui->actionCut->setEnabled(false);
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ui->actionCopy->setEnabled(false);
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ui->actionPaste->setEnabled(false);
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#endif
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#if defined(LAMMPS_GUI_USE_PLUGIN)
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liblammpsplugin_t *lammps = nullptr;
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for (const auto libfile : {"liblammps.so", "./liblammps.so", "liblammps.dylib",
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"./liblammps.dylib", "liblammps.dll"}) {
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if (!lammps) lammps = liblammpsplugin_load(libfile);
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if (lammps) {
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plugin_path = libfile;
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break;
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}
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}
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bool do_exit = !lammps || (lammps && lammps->abiversion != LAMMPSPLUGIN_ABI_VERSION);
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if (!lammps) QMessageBox::critical(this, "Error", "Cannot open LAMMPS shared library file");
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if (lammps && (lammps->abiversion != LAMMPSPLUGIN_ABI_VERSION))
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QMessageBox::critical(this, "Warning",
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"ERROR: LAMMPS lib plugin ABI version does not match");
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plugin_handle = lammps;
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if (do_exit) exit(1);
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#endif
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if (filename)
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open_file(filename);
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else
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setWindowTitle(QString("LAMMPS-GUI - *unknown*"));
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status = new QLabel("Ready.");
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status->setFixedWidth(300);
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ui->statusbar->addWidget(status);
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progress = new QProgressBar();
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progress->setRange(0, 1000);
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progress->setFixedWidth(500);
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ui->statusbar->addWidget(progress);
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}
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LammpsGui::~LammpsGui()
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{
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delete ui;
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delete highlighter;
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delete capturer;
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delete status;
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delete logwindow;
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}
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void LammpsGui::new_document()
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{
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current_file.clear();
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ui->textEdit->document()->setPlainText(QString());
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#if defined(LAMMPS_GUI_USE_PLUGIN)
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if (lammps_handle) ((liblammpsplugin_t *)plugin_handle)->close(lammps_handle);
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#else
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if (lammps_handle) lammps_close(lammps_handle);
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#endif
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lammps_handle = nullptr;
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setWindowTitle(QString("LAMMPS-GUI - *unknown*"));
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}
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void LammpsGui::open()
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{
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QString fileName = QFileDialog::getOpenFileName(this, "Open the file");
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open_file(fileName);
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}
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// open file and switch CWD to path of file
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void LammpsGui::open_file(const QString &fileName)
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{
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if (ui->textEdit->document()->isModified()) {
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QMessageBox msg;
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msg.setWindowTitle("Unsaved Changes");
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msg.setWindowIcon(windowIcon());
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msg.setText(QString("The buffer ") + current_file + " has changes");
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msg.setInformativeText("Do you want to save the file before opening a new file?");
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msg.setIcon(QMessageBox::Question);
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msg.setStandardButtons(QMessageBox::Yes | QMessageBox::No | QMessageBox::Cancel);
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int rv = msg.exec();
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switch (rv) {
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case QMessageBox::Yes:
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save();
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break;
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case QMessageBox::Cancel:
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return;
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break;
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case QMessageBox::No: // fallthrough
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default:
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// do nothing
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break;
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}
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}
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QFileInfo path(fileName);
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current_file = path.fileName();
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current_dir = path.absolutePath();
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QFile file(path.absoluteFilePath());
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QDir::setCurrent(current_dir);
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if (!file.open(QIODevice::ReadOnly | QFile::Text)) {
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QMessageBox::warning(this, "Warning",
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"Cannot open file " + path.absoluteFilePath() + ": " +
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file.errorString());
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return;
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}
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setWindowTitle(QString("LAMMPS-GUI - " + current_file));
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QTextStream in(&file);
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QString text = in.readAll();
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ui->textEdit->document()->setPlainText(text);
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ui->textEdit->moveCursor(QTextCursor::Start, QTextCursor::MoveAnchor);
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ui->textEdit->document()->setModified(false);
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file.close();
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}
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void LammpsGui::write_file(const QString &fileName)
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{
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QFile file(fileName);
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QFileInfo path(file);
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current_file = path.fileName();
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if (!file.open(QIODevice::WriteOnly | QFile::Text)) {
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QMessageBox::warning(this, "Warning", "Cannot save file: " + file.errorString());
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return;
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}
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setWindowTitle(QString("LAMMPS-GUI - " + current_file));
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QTextStream out(&file);
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QString text = ui->textEdit->toPlainText();
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out << text;
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file.close();
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ui->textEdit->document()->setModified(false);
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}
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void LammpsGui::save()
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{
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QString fileName = current_file;
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// If we don't have a filename from before, get one.
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if (fileName.isEmpty()) fileName = QFileDialog::getSaveFileName(this, "Save");
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write_file(fileName);
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}
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void LammpsGui::save_as()
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{
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QString fileName = QFileDialog::getSaveFileName(this, "Save as");
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write_file(fileName);
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}
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void LammpsGui::quit()
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{
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#if defined(LAMMPS_GUI_USE_PLUGIN)
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if (lammps_handle) {
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liblammpsplugin_t *lammps = (liblammpsplugin_t *)plugin_handle;
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lammps->close(lammps_handle);
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lammps->mpi_finalize();
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lammps->kokkos_finalize();
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lammps->python_finalize();
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}
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#else
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if (lammps_handle) {
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lammps_close(lammps_handle);
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lammps_mpi_finalize();
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lammps_kokkos_finalize();
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lammps_python_finalize();
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}
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#endif
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if (ui->textEdit->document()->isModified()) {
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QMessageBox msg;
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msg.setWindowTitle("Unsaved Changes");
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msg.setWindowIcon(windowIcon());
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msg.setText(QString("The buffer ") + current_file + " has changes");
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msg.setInformativeText("Do you want to save the file before exiting?");
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msg.setIcon(QMessageBox::Question);
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msg.setStandardButtons(QMessageBox::Yes | QMessageBox::No | QMessageBox::Cancel);
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int rv = msg.exec();
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switch (rv) {
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case QMessageBox::Yes:
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save();
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break;
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case QMessageBox::Cancel:
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return;
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break;
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case QMessageBox::No: // fallthrough
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default:
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// do nothing
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break;
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}
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}
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QCoreApplication::quit();
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}
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void LammpsGui::copy()
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{
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#if QT_CONFIG(clipboard)
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ui->textEdit->copy();
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#endif
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}
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void LammpsGui::cut()
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{
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#if QT_CONFIG(clipboard)
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ui->textEdit->cut();
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#endif
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}
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void LammpsGui::paste()
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{
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#if QT_CONFIG(clipboard)
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ui->textEdit->paste();
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#endif
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}
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void LammpsGui::undo()
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{
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ui->textEdit->undo();
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}
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void LammpsGui::redo()
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{
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ui->textEdit->redo();
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}
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void LammpsGui::stop_run()
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{
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#if defined(LAMMPS_GUI_USE_PLUGIN)
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((liblammpsplugin_t *)plugin_handle)->force_timeout(lammps_handle);
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#else
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lammps_force_timeout(lammps_handle);
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#endif
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}
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void LammpsGui::logupdate()
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{
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double t_elapsed, t_remain, t_total;
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int completed = 1000;
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#if defined(LAMMPS_GUI_USE_PLUGIN)
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liblammpsplugin_t *lammps = (liblammpsplugin_t *)plugin_handle;
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if (lammps->is_running(lammps_handle)) {
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t_elapsed = lammps->get_thermo(lammps_handle, "cpu");
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t_remain = lammps->get_thermo(lammps_handle, "cpuremain");
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t_total = t_elapsed + t_remain + 1.0e-10;
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completed = t_elapsed / t_total * 1000.0;
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}
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#else
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if (lammps_is_running(lammps_handle)) {
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t_elapsed = lammps_get_thermo(lammps_handle, "cpu");
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t_remain = lammps_get_thermo(lammps_handle, "cpuremain");
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t_total = t_elapsed + t_remain + 1.0e-10;
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completed = t_elapsed / t_total * 1000.0;
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}
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#endif
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progress->setValue(completed);
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if (logwindow) {
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const auto text = capturer->GetChunk();
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if (text.size() > 0) {
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logwindow->insertPlainText(text.c_str());
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logwindow->moveCursor(QTextCursor::End);
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logwindow->textCursor().deleteChar();
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}
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}
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}
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void LammpsGui::modified()
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{
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const QString modflag(" - *modified*");
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auto title = windowTitle().remove(modflag);
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if (ui->textEdit->document()->isModified())
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setWindowTitle(title + modflag);
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else
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setWindowTitle(title);
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}
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void LammpsGui::run_done()
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{
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logupdater->stop();
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delete logupdater;
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logupdater = nullptr;
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progress->setValue(1000);
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capturer->EndCapture();
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auto log = capturer->GetCapture();
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logwindow->insertPlainText(log.c_str());
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logwindow->moveCursor(QTextCursor::End);
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bool success = true;
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constexpr int BUFLEN = 1024;
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char errorbuf[BUFLEN];
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#if defined(LAMMPS_GUI_USE_PLUGIN)
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liblammpsplugin_t *lammps = (liblammpsplugin_t *)plugin_handle;
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if (lammps->has_error(lammps_handle)) {
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lammps->get_last_error_message(lammps_handle, errorbuf, BUFLEN);
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success = false;
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}
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#else
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if (lammps_has_error(lammps_handle)) {
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lammps_get_last_error_message(lammps_handle, errorbuf, BUFLEN);
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success = false;
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}
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#endif
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if (success) {
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status->setText("Ready.");
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} else {
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status->setText("Failed.");
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QMessageBox::critical(this, "LAMMPS-GUI Error",
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QString("Error running LAMMPS:\n\n") + errorbuf);
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}
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is_running = false;
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}
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void LammpsGui::run_buffer()
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{
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status->setText("Running LAMMPS. Please wait...");
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status->repaint();
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start_lammps();
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if (!lammps_handle) return;
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clear();
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capturer->BeginCapture();
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char *input = mystrdup(ui->textEdit->toPlainText().toStdString());
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is_running = true;
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LammpsRunner *runner = new LammpsRunner(this);
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runner->setup_run(lammps_handle, input, plugin_handle);
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connect(runner, &LammpsRunner::resultReady, this, &LammpsGui::run_done);
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connect(runner, &LammpsRunner::finished, runner, &QObject::deleteLater);
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runner->start();
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logwindow = new QPlainTextEdit();
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logwindow->setReadOnly(true);
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logwindow->setCenterOnScroll(true);
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logwindow->moveCursor(QTextCursor::End);
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logwindow->setWindowTitle("LAMMPS-GUI - Output from running LAMMPS on buffer - " +
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current_file);
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logwindow->setWindowIcon(QIcon(":/lammps-icon-128x128.png"));
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#if (__APPLE__)
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QFont text_font("Menlo");
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#else
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QFont text_font(":/Monospace.ttf");
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#endif
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text_font.setStyleHint(QFont::TypeWriter);
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logwindow->document()->setDefaultFont(text_font);
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logwindow->setLineWrapMode(QPlainTextEdit::NoWrap);
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logwindow->setMinimumSize(600, 400);
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QShortcut *shortcut = new QShortcut(QKeySequence(Qt::CTRL + Qt::Key_W), logwindow);
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QObject::connect(shortcut, &QShortcut::activated, logwindow, &QPlainTextEdit::close);
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shortcut = new QShortcut(QKeySequence(Qt::CTRL + Qt::Key_Slash), logwindow);
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QObject::connect(shortcut, &QShortcut::activated, this, &LammpsGui::stop_run);
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logwindow->show();
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logupdater = new QTimer(this);
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connect(logupdater, &QTimer::timeout, this, &LammpsGui::logupdate);
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logupdater->start(1000);
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}
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void LammpsGui::clear()
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{
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if (lammps_handle) {
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#if defined(LAMMPS_GUI_USE_PLUGIN)
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((liblammpsplugin_t *)plugin_handle)->command(lammps_handle, "clear");
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#else
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lammps_command(lammps_handle, "clear");
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#endif
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}
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ui->textEdit->moveCursor(QTextCursor::Start, QTextCursor::MoveAnchor);
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}
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void LammpsGui::about()
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{
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std::string version = "This is LAMMPS-GUI version " LAMMPS_GUI_VERSION;
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#if defined(LAMMPS_GUI_USE_PLUGIN)
|
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version += " - LAMMPS linked dynamically";
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|
if (plugin_path) {
|
|
version += " from file ";
|
|
version += plugin_path;
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|
}
|
|
#else
|
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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_string(lammps_handle, "info config");
|
|
#else
|
|
lammps_commands_string(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::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:
|