Added mathmech

+ added files * bug fix in mm_trj
2025-06-30 23:55:48 +00:00 · 2013-08-07 23:30:56 +04:00
parent 9b4390f452
commit 3e5dc1ab07
28 changed files with 8129 additions and 1 deletions
--- a/mathmech/start_events.cpp
+++ b/mathmech/start_events.cpp
@ -0,0 +1,296 @@
+#include <QDir>
+
+#include "start_events.h"
+
+#include "mainwindow.h"
+#include "ui_mainwindow.h"
+#include "errorwindow.h"
+#include "ui_errorwindow.h"
+
+#include <stdio.h>
+#include <unistd.h>
+
+Start_events::Start_events(MainWindow *wid) :
+  parent(wid)
+{
+
+}
+
+void Start_events::start_trj(QString mm_trj_path)
+{
+  errorwin = new ErrorWindow(parent);
+  parent->ui->statusBar->showMessage(QApplication::translate("MainWindow", "Processing 'trj'..."));
+  parent->ui->statusBar->showMessage(QApplication::translate("MainWindow", "Processing 'trj'..."));
+
+// read variables
+  QString workDir = parent->ui->trj_lineEdit_workDir->text();
+  QString input = parent->ui->trj_lineEdit_input->text();
+  QString type;
+  switch (parent->ui->trj_comboBox_type->currentIndex())
+  {
+    case 0:
+      type = QString("gmx");
+      break;
+    case 1:
+      type = QString("puma");
+      break;
+  }
+  QString steps = QString::number(parent->ui->trj_spinBox_steps->value());
+  QString atomType = parent->ui->trj_lineEdit_atoms->text();
+  QString mask = parent->ui->trj_lineEdit_output->text();
+  QString totalTypes = QString::number(parent->ui->trj_spinBox_totalTypes->value());
+  QString log;
+  if (parent->ui->trj_checkBox_log->checkState() == 2)
+    log = parent->ui->trj_lineEdit_log->text();
+
+// error check
+  if ((workDir == "") || (!QDir(workDir).exists()))
+  {
+    errorwin->set_message(parent->language, 0);
+    errorwin->show();
+    return;
+  }
+  if ((input == "") || (!QFile(input).exists()))
+  {
+    errorwin->set_message(parent->language, 1);
+    errorwin->show();
+    return;
+  }
+  if (steps == "")
+  {
+    errorwin->set_message(parent->language, 2);
+    errorwin->show();
+    return;
+  }
+  if ((atomType == "") || (!QFile(atomType).exists()))
+  {
+    errorwin->set_message(parent->language, 3);
+    errorwin->show();
+    return;
+  }
+  if (mask == "")
+  {
+    errorwin->set_message(parent->language, 4);
+    errorwin->show();
+    return;
+  }
+  if (totalTypes == "")
+  {
+    errorwin->set_message(parent->language, 5);
+    errorwin->show();
+    return;
+  }
+  if ((parent->ui->trj_checkBox_log->checkState() == 2) && (log == ""))
+  {
+    errorwin->set_message(parent->language, 6);
+    errorwin->show();
+    return;
+  }
+  if (!QFile(mm_trj_path).exists())
+  {
+    errorwin->set_message(parent->language, 7);
+    errorwin->show();
+    return;
+  }
+
+// exec
+  parent->ui->tabWidget->setDisabled(true);
+  QString command;
+  command.append(mm_trj_path);
+#ifdef _WIN32
+  if (input.contains("\\"))
+#elif __linux
+  if (input.contains("/"))
+#else
+  return;
+#endif
+    command.append(" -i " + QFileInfo(input).absoluteFilePath());
+  else
+    command.append(" -i " + QFileInfo(QDir(workDir), input).absoluteFilePath());
+  command.append(" -t " + type);
+  command.append(" -s " + steps);
+#ifdef _WIN32
+  if (atomType.contains("\\"))
+#elif __linux
+  if (atomType.contains("/"))
+#else
+  return;
+#endif
+    command.append(" -a " + QFileInfo(atomType).absoluteFilePath());
+  else
+    command.append(" -a " + QFileInfo(QDir(workDir), atomType).absoluteFilePath());
+  command.append(" -o " + QFileInfo(QDir(workDir), mask).absoluteFilePath());
+  command.append(" -tt " + totalTypes);
+  if (parent->ui->trj_checkBox_log->checkState() == 2)
+#ifdef _WIN32
+    if (log.contains("\\"))
+#elif __linux
+    if (log.contains("/"))
+#else
+  return;
+#endif
+      command.append(" -l " + QFileInfo(log).absoluteFilePath());
+    else
+      command.append(" -l " + QFileInfo(QDir(workDir), log).absoluteFilePath());
+  command.append(" -q");
+
+  system(command.toStdString().c_str());
+  parent->ui->tabWidget->setEnabled(true);
+  parent->ui->statusBar->showMessage(QApplication::translate("MainWindow", "Done"));
+  delete errorwin;
+}
+
+void Start_events::start_statgen(QString mm_statgen_path)
+{
+  errorwin = new ErrorWindow(parent);
+  parent->ui->statusBar->showMessage(QApplication::translate("MainWindow", "Processing 'statgen'..."));
+  parent->ui->statusBar->showMessage(QApplication::translate("MainWindow", "Processing 'statgen'..."));
+
+// read variables
+  QString workDir = parent->ui->statgen_lineEdit_workDir->text();
+  QString mask = parent->ui->statgen_lineEdit_input->text();
+  QString firstStep = QString::number(parent->ui->statgen_spinBox_stepsFirst->value());
+  QString lastStep = QString::number(parent->ui->statgen_spinBox_stepsLast->value());
+  QString cellX, cellY, cellZ;
+  cellX.setNum(parent->ui->statgen_doubleSpinBox_cellX->value(), 'f', 4);
+  cellY.setNum(parent->ui->statgen_doubleSpinBox_cellY->value(), 'f', 4);
+  cellZ.setNum(parent->ui->statgen_doubleSpinBox_cellZ->value(), 'f', 4);
+  QString atom0 = QString::number(parent->ui->statgen_spinBox_atoms0->value());
+  QString atom1, atom2, atom3;
+  if (parent->ui->statgen_checkBox_atoms1->checkState() == 2)
+    atom1.setNum(parent->ui->statgen_spinBox_atoms1->value());
+  if (parent->ui->statgen_checkBox_atoms2->checkState() == 2)
+    atom2.setNum(parent->ui->statgen_spinBox_atoms2->value());
+  if (parent->ui->statgen_checkBox_atoms3->checkState() == 2)
+    atom3.setNum(parent->ui->statgen_spinBox_atoms3->value());
+  QString inter;
+  for (int i=0; i<parent->ui->statgen_listWidget_int->count(); i++)
+    inter.append(" -r " + parent->ui->statgen_listWidget_int->item(i)->text());
+  QString output = parent->ui->statgen_lineEdit_output->text();
+  QString depth;
+  if (parent->ui->statgen_checkBox_depth->checkState() == 2)
+    depth.setNum(parent->ui->statgen_spinBox_depth->value());
+  QString log;
+  if (parent->ui->statgen_checkBox_log->checkState() == 2)
+    log = parent->ui->statgen_lineEdit_log->text();
+
+// error check
+  if ((workDir == "") || (!QDir(workDir).exists()))
+  {
+    errorwin->set_message(parent->language, 0);
+    errorwin->show();
+    return;
+  }
+  if (mask == "")
+  {
+    errorwin->set_message(parent->language, 1);
+    errorwin->show();
+    return;
+  }
+  if ((firstStep == "") || (lastStep == ""))
+  {
+    errorwin->set_message(parent->language, 2);
+    errorwin->show();
+    return;
+  }
+  if ((cellX == "") || (cellY == "") || (cellZ == ""))
+  {
+    errorwin->set_message(parent->language, 8);
+    errorwin->show();
+    return;
+  }
+  if ((atom0 == "") ||
+    ((atom1 == "") && (parent->ui->statgen_checkBox_atoms1->checkState() == 2)) ||
+    ((atom2 == "") && (parent->ui->statgen_checkBox_atoms2->checkState() == 2)) ||
+    ((atom3 == "") && (parent->ui->statgen_checkBox_atoms3->checkState() == 2)))
+  {
+    errorwin->set_message(parent->language, 9);
+    errorwin->show();
+    return;
+  }
+  if (parent->ui->statgen_listWidget_int->count() == 0)
+  {
+    errorwin->set_message(parent->language, 10);
+    errorwin->show();
+    return;
+  }
+  if (output == "")
+  {
+    errorwin->set_message(parent->language, 4);
+    errorwin->show();
+    return;
+  }
+  if ((parent->ui->statgen_checkBox_depth->checkState() == 2) && (depth == ""))
+  {
+    errorwin->set_message(parent->language, 11);
+    errorwin->show();
+    return;
+  }
+  if ((parent->ui->statgen_checkBox_log->checkState() == 2) && (log == ""))
+  {
+    errorwin->set_message(parent->language, 6);
+    errorwin->show();
+    return;
+  }
+  if (!QFile(mm_statgen_path).exists())
+  {
+    errorwin->set_message(parent->language, 7);
+    errorwin->show();
+    return;
+  }
+
+// exec
+  parent->ui->tabWidget->setDisabled(true);
+  QString command;
+  command.append(mm_statgen_path);
+#ifdef _WIN32
+  if (mask.contains("\\"))
+#elif __linux
+  if (mask.contains("/"))
+#else
+  return;
+#endif
+    command.append(" -i " + QFileInfo(mask).absoluteFilePath());
+  else
+    command.append(" -i " + QFileInfo(QDir(workDir), mask).absoluteFilePath());
+  command.append(" -s " + firstStep + "," + lastStep);
+  command.append(" -c " + cellX + "," + cellY + "," + cellZ);
+  command.append(" -a " + atom0);
+  if (parent->ui->statgen_checkBox_atoms1->checkState() == 2)
+    command.append("," + atom1);
+  if (parent->ui->statgen_checkBox_atoms2->checkState() == 2)
+    command.append("," + atom2);
+  if (parent->ui->statgen_checkBox_atoms3->checkState() == 2)
+    command.append("," + atom3);
+  command.append(inter);
+#ifdef _WIN32
+  if (output.contains("\\"))
+#elif __linux
+  if (output.contains("/"))
+#else
+  return;
+#endif
+    command.append(" -o " + QFileInfo(output).absoluteFilePath());
+  else
+    command.append(" -o " + QFileInfo(QDir(workDir), output).absoluteFilePath());
+  if (parent->ui->statgen_checkBox_depth->checkState() == 2)
+    command.append(" -g " + depth);
+  if (parent->ui->statgen_checkBox_log->checkState() == 2)
+#ifdef _WIN32
+    if (log.contains("\\"))
+#elif __linux
+    if (log.contains("/"))
+#else
+  return;
+#endif
+      command.append(" -l " + QFileInfo(log).absoluteFilePath());
+    else
+      command.append(" -l " + QFileInfo(QDir(workDir), log).absoluteFilePath());
+  command.append(" -q");
+
+  system(command.toStdString().c_str());
+//  execv(command.toStdString().c_str(), NULL);
+  parent->ui->tabWidget->setEnabled(true);
+  parent->ui->statusBar->showMessage(QApplication::translate("MainWindow", "Done"));
+  delete errorwin;
+}