// Copyright 2008 Nanorex, Inc. See LICENSE file for details. #include "DataWindow.h" /* CONSTRUCTOR */ DataWindow::DataWindow(QWidget *parent) : QWidget(parent) { //setAttribute(Qt::WA_DeleteOnClose); static int sequenceNumber = 1; QString curFile = tr("document%1").arg(sequenceNumber++); setWindowTitle(curFile); } /* FUNCTION: closeEvent */ void DataWindow::closeEvent(QCloseEvent *event) { event->accept(); } /* FUNCTION: formatParamter */ void DataWindow::formatParameter(string& key, string& value, string& units) { string originalValue = value; value = "" + value; units = ""; // // Results parameters // if (key == "RunResult") { key = "Run Result"; if (originalValue == "0") value = "Success"; else if (originalValue == "1") value = "Still running"; else if (originalValue == "2") value = "Failure"; else if (originalValue == "3") value = "Aborted"; } else if (key == "RunResultMessage") { key = "Run Result Message"; } else if (key == "FinalStep") { key = "Final Step"; } else if (key == "MaximumForce") { key = "Maximum Force"; units = "kJ mol-1 nm-1"; } else if (key == "TotalEnergy") { key = "Total Energy"; units = "kJ mol-1"; // // GROMACS parameters // } else if (key == "GMX.emstep") { key = "Initial step-size (emstep)"; units = "nm"; } else if (key == "GMX.emtol") { key = "Maximum force criteria (emtol)"; units = "kJ mol-1 nm-1"; } else if (key == "GMX.epsilon_r") { key = "Relative dielectric constant (epsilon_r)"; } else if (key == "GMX.integrator") { key = "Integrator (integrator)"; if (originalValue == "cg") value = "Conjugate gradients"; } else if (key == "GMX.ns_type") { key = "Neighbor search (ns_type)"; } else if (key == "GMX.nstcgsteep") { key = "Steep descent frequencty (nstcgsteep)"; units = "steps"; } else if (key == "GMX.nsteps") { key = "Maximum integration steps (nsteps)"; } else if (key == "GMX.nstlist") { key = "Neighbor list update frequency (nstlist)"; units = "steps"; } else if (key == "GMX.pbc") { key = "Periodic boundary conditions (pbc)"; } else if (key == "GMX.rcoulomb") { key = "Coulomb cutoff (rcoulomb)"; units = "nm"; } else if (key == "GMX.rlist") { key = "Neighbor list cutoff (rlist)"; units = "nm"; } else if (key == "GMX.rvdw") { key = "LJ or Buckingham cut-off (rvdw)"; units = "nm"; } }