/* ---------------------------------------------------------------------- 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 "runwham.h" #include #include #include #include #include #include #include RunWHAM::RunWHAM(QWidget *parent) : QDialog(parent) { int irow = 0; auto *layout = new QGridLayout; auto *top = new QLabel("Run WHAM Utility:"); layout->addWidget(top, irow++, 0, 1, 2, Qt::AlignHCenter); auto *label = new QLabel("Units: "); layout->addWidget(label, irow, 0, 1, 1, Qt::AlignLeft); auto *field = new QLineEdit("real"); layout->addWidget(field, irow++, 1, 1, 1); label = new QLabel("Mininum value: "); layout->addWidget(label, irow, 0, 1, 1, Qt::AlignLeft); field = new QLineEdit(""); layout->addWidget(field, irow++, 1, 1, 1); label = new QLabel("Maximum value: "); layout->addWidget(label, irow, 0, 1, 1, Qt::AlignLeft); field = new QLineEdit(""); layout->addWidget(field, irow++, 1, 1, 1); label = new QLabel("Number of bins: "); layout->addWidget(label, irow, 0, 1, 1, Qt::AlignLeft); field = new QLineEdit("50"); layout->addWidget(field, irow++, 1, 1, 1); label = new QLabel("Tolerance: "); layout->addWidget(label, irow, 0, 1, 1, Qt::AlignLeft); field = new QLineEdit("1.0e-8"); layout->addWidget(field, irow++, 1, 1, 1); label = new QLabel("Temperature: "); layout->addWidget(label, irow, 0, 1, 1, Qt::AlignLeft); field = new QLineEdit("300.0"); layout->addWidget(field, irow++, 1, 1, 1); label = new QLabel("Metadata file: "); layout->addWidget(label, irow, 0, 1, 1, Qt::AlignLeft); field = new QLineEdit(""); layout->addWidget(field, irow++, 1, 1, 1); label = new QLabel("Output file: "); layout->addWidget(label, irow, 0, 1, 1, Qt::AlignLeft); field = new QLineEdit(""); layout->addWidget(field, irow++, 1, 1, 1); auto *buttonBox = new QDialogButtonBox(QDialogButtonBox::Cancel); auto *add = new QPushButton("&Run WHAM"); add->setObjectName("run_wham"); buttonBox->addButton(add, QDialogButtonBox::ActionRole); connect(add, &QPushButton::released, this, &RunWHAM::accept); connect(buttonBox, &QDialogButtonBox::rejected, this, &QDialog::reject); layout->addWidget(buttonBox, irow++, 0, 1, 2, Qt::AlignHCenter); setLayout(layout); setWindowIcon(QIcon(":/icons/lammps-icon-128x128.png")); setWindowTitle("LAMMPS-GUI - Run WHAM Utility"); resize(300, 200); } void RunWHAM::accept() { // assemble command line and run WHAM fprintf(stderr, "Running WHAM\n"); QDialog::accept(); } // Local Variables: // c-basic-offset: 4 // End: