Edited files

mathmech/Makefile

@@ -1,6 +1,6 @@
 #############################################################################
 # Makefile for building: mathmech
-# Generated by qmake (2.01a) (Qt 4.8.5) on: ?? ??? 6 23:41:09 2013
+# Generated by qmake (2.01a) (Qt 4.8.5) on: ?? ??? 8 04:28:38 2013
 # Project:  mathmech.pro
 # Template: app
 # Command: /usr/lib/qt4/bin/qmake -o Makefile mathmech.pro
@@ -47,19 +47,23 @@ SOURCES       = main.cpp \
 		mainwindow.cpp \
 		errorwindow.cpp \
 		clear_items.cpp \
-		start_events.cpp moc_mainwindow.cpp \
+		start_events.cpp \
+		update_fields.cpp moc_mainwindow.cpp \
 		moc_errorwindow.cpp \
 		moc_clear_items.cpp \
-		moc_start_events.cpp
+		moc_start_events.cpp \
+		moc_update_fields.cpp
 OBJECTS       = main.o \
 		mainwindow.o \
 		errorwindow.o \
 		clear_items.o \
 		start_events.o \
+		update_fields.o \
 		moc_mainwindow.o \
 		moc_errorwindow.o \
 		moc_clear_items.o \
-		moc_start_events.o
+		moc_start_events.o \
+		moc_update_fields.o
 DIST          = /usr/share/qt4/mkspecs/common/unix.conf \
 		/usr/share/qt4/mkspecs/common/linux.conf \
 		/usr/share/qt4/mkspecs/common/gcc-base.conf \
@@ -180,7 +184,7 @@ qmake:  FORCE
 
 dist: 
 	@$(CHK_DIR_EXISTS) .tmp/mathmech1.0.0 || $(MKDIR) .tmp/mathmech1.0.0 
-	$(COPY_FILE) --parents $(SOURCES) $(DIST) .tmp/mathmech1.0.0/ && $(COPY_FILE) --parents mainwindow.h errorwindow.h clear_items.h start_events.h .tmp/mathmech1.0.0/ && $(COPY_FILE) --parents main.cpp mainwindow.cpp errorwindow.cpp clear_items.cpp start_events.cpp .tmp/mathmech1.0.0/ && $(COPY_FILE) --parents mainwindow.ui errorwindow.ui .tmp/mathmech1.0.0/ && (cd `dirname .tmp/mathmech1.0.0` && $(TAR) mathmech1.0.0.tar mathmech1.0.0 && $(COMPRESS) mathmech1.0.0.tar) && $(MOVE) `dirname .tmp/mathmech1.0.0`/mathmech1.0.0.tar.gz . && $(DEL_FILE) -r .tmp/mathmech1.0.0
+	$(COPY_FILE) --parents $(SOURCES) $(DIST) .tmp/mathmech1.0.0/ && $(COPY_FILE) --parents mainwindow.h errorwindow.h clear_items.h start_events.h update_fields.h .tmp/mathmech1.0.0/ && $(COPY_FILE) --parents main.cpp mainwindow.cpp errorwindow.cpp clear_items.cpp start_events.cpp update_fields.cpp .tmp/mathmech1.0.0/ && $(COPY_FILE) --parents mainwindow.ui errorwindow.ui .tmp/mathmech1.0.0/ && (cd `dirname .tmp/mathmech1.0.0` && $(TAR) mathmech1.0.0.tar mathmech1.0.0 && $(COMPRESS) mathmech1.0.0.tar) && $(MOVE) `dirname .tmp/mathmech1.0.0`/mathmech1.0.0.tar.gz . && $(DEL_FILE) -r .tmp/mathmech1.0.0
 
 
 clean:compiler_clean 
@@ -201,9 +205,9 @@ mocclean: compiler_moc_header_clean compiler_moc_source_clean
 
 mocables: compiler_moc_header_make_all compiler_moc_source_make_all
 
-compiler_moc_header_make_all: moc_mainwindow.cpp moc_errorwindow.cpp moc_clear_items.cpp moc_start_events.cpp
+compiler_moc_header_make_all: moc_mainwindow.cpp moc_errorwindow.cpp moc_clear_items.cpp moc_start_events.cpp moc_update_fields.cpp
 compiler_moc_header_clean:
-	-$(DEL_FILE) moc_mainwindow.cpp moc_errorwindow.cpp moc_clear_items.cpp moc_start_events.cpp
+	-$(DEL_FILE) moc_mainwindow.cpp moc_errorwindow.cpp moc_clear_items.cpp moc_start_events.cpp moc_update_fields.cpp
 moc_mainwindow.cpp: mainwindow.h
 	/usr/lib/qt4/bin/moc $(DEFINES) $(INCPATH) mainwindow.h -o moc_mainwindow.cpp
 
@@ -216,6 +220,9 @@ moc_clear_items.cpp: clear_items.h
 moc_start_events.cpp: start_events.h
 	/usr/lib/qt4/bin/moc $(DEFINES) $(INCPATH) start_events.h -o moc_start_events.cpp
 
+moc_update_fields.cpp: update_fields.h
+	/usr/lib/qt4/bin/moc $(DEFINES) $(INCPATH) update_fields.h -o moc_update_fields.cpp
+
 compiler_rcc_make_all:
 compiler_rcc_clean:
 compiler_image_collection_make_all: qmake_image_collection.cpp
@@ -267,6 +274,11 @@ start_events.o: start_events.cpp start_events.h \
 		ui_errorwindow.h
 	$(CXX) -c $(CXXFLAGS) $(INCPATH) -o start_events.o start_events.cpp
 
+update_fields.o: update_fields.cpp update_fields.h \
+		mainwindow.h \
+		ui_mainwindow.h
+	$(CXX) -c $(CXXFLAGS) $(INCPATH) -o update_fields.o update_fields.cpp
+
 moc_mainwindow.o: moc_mainwindow.cpp 
 	$(CXX) -c $(CXXFLAGS) $(INCPATH) -o moc_mainwindow.o moc_mainwindow.cpp
 
@@ -279,6 +291,9 @@ moc_clear_items.o: moc_clear_items.cpp
 moc_start_events.o: moc_start_events.cpp 
 	$(CXX) -c $(CXXFLAGS) $(INCPATH) -o moc_start_events.o moc_start_events.cpp
 
+moc_update_fields.o: moc_update_fields.cpp 
+	$(CXX) -c $(CXXFLAGS) $(INCPATH) -o moc_update_fields.o moc_update_fields.cpp
+
 ####### Install
 
 install:   FORCE

mathmech/mainwindow.cpp

@@ -5,12 +5,14 @@
 #include "ui_mainwindow.h"
 #include "clear_items.h"
 #include "start_events.h"
+#include "update_fields.h"
 
 MainWindow::MainWindow(QWidget *parent) :
   QMainWindow(parent),
   ui(new Ui::MainWindow),
   clear_items(new Clear_items(this)),
-  start_events(new Start_events(this))
+  start_events(new Start_events(this)),
+  update_fields(new Update_fields(this))
 {
   ui->setupUi(this);
   statgen_crit = new float[10];
@@ -32,6 +34,7 @@ MainWindow::~MainWindow()
   delete ui;
   delete clear_items;
   delete start_events;
+  delete update_fields;
   delete statgen_crit;
 }
 
@@ -47,7 +50,6 @@ void MainWindow::on_trj_checkBox_log_stateChanged(int arg1)
   {
     ui->trj_lineEdit_log->setEnabled(true);
     ui->trj_pushButton_log->setEnabled(true);
-    ui->trj_lineEdit_log->clear();
   }
 }
 
@@ -56,10 +58,7 @@ void MainWindow::on_statgen_checkBox_depth_stateChanged(int arg1)
   if (arg1 == 0)
     ui->statgen_spinBox_depth->setDisabled(true);
   else if (arg1 == 2)
-  {
     ui->statgen_spinBox_depth->setEnabled(true);
-    ui->statgen_spinBox_depth->setValue(10);
-  }
 }
 
 void MainWindow::on_statgen_checkBox_log_stateChanged(int arg1)
@@ -73,7 +72,6 @@ void MainWindow::on_statgen_checkBox_log_stateChanged(int arg1)
   {
     ui->statgen_lineEdit_log->setEnabled(true);
     ui->statgen_pushButton_log->setEnabled(true);
-    ui->statgen_lineEdit_log->clear();
   }
 }
 
@@ -88,7 +86,6 @@ void MainWindow::on_statgen_checkBox_atoms1_stateChanged(int arg1)
   else if (arg1 == 2)
   {
     ui->statgen_spinBox_atoms1->setEnabled(true);
-    ui->statgen_spinBox_atoms1->setValue(0);
     ui->statgen_checkBox_atoms2->setEnabled(true);
   }
   update_interaction();
@@ -105,7 +102,6 @@ void MainWindow::on_statgen_checkBox_atoms2_stateChanged(int arg1)
   else if (arg1 == 2)
   {
     ui->statgen_spinBox_atoms2->setEnabled(true);
-    ui->statgen_spinBox_atoms2->setValue(0);
     ui->statgen_checkBox_atoms3->setEnabled(true);
   }
   update_interaction();
@@ -116,10 +112,7 @@ void MainWindow::on_statgen_checkBox_atoms3_stateChanged(int arg1)
   if (arg1 == 0)
     ui->statgen_spinBox_atoms3->setDisabled(true);
   else if (arg1 == 2)
-  {
     ui->statgen_spinBox_atoms3->setEnabled(true);
-    ui->statgen_spinBox_atoms3->setValue(0);
-  }
   update_interaction();
 }
 
@@ -134,7 +127,6 @@ void MainWindow::on_envir_checkBox_log_stateChanged(int arg1)
   {
     ui->envir_lineEdit_log->setEnabled(true);
     ui->envir_pushButton_log->setEnabled(true);
-    ui->envir_lineEdit_log->clear();
   }
 }
 
@@ -153,10 +145,6 @@ void MainWindow::on_radf_comboBox_atom_currentIndexChanged(int index)
     ui->radf_spinBox_atoms2->setEnabled(true);
     ui->radf_spinBox_atoms4->setEnabled(true);
     ui->radf_spinBox_atoms5->setEnabled(true);
-    ui->radf_spinBox_atoms1->setValue(0);
-    ui->radf_spinBox_atoms2->setValue(0);
-    ui->radf_spinBox_atoms4->setValue(0);
-    ui->radf_spinBox_atoms5->setValue(0);
   }
 }
 
@@ -173,9 +161,6 @@ void MainWindow::on_radf_checkBox_ang_stateChanged(int arg1)
     ui->radf_doubleSpinBox_angMax->setEnabled(true);
     ui->radf_doubleSpinBox_angMin->setEnabled(true);
     ui->radf_doubleSpinBox_angStep->setEnabled(true);
-    ui->radf_doubleSpinBox_angMax->setValue(90.0);
-    ui->radf_doubleSpinBox_angMin->setValue(0.0);
-    ui->radf_doubleSpinBox_angStep->setValue(15.0);
   }
 }
 
@@ -190,7 +175,6 @@ void MainWindow::on_radf_checkBox_log_stateChanged(int arg1)
   {
     ui->radf_lineEdit_log->setEnabled(true);
     ui->radf_pushButton_log->setEnabled(true);
-    ui->radf_lineEdit_log->clear();
   }
 }
 
@@ -206,10 +190,6 @@ void MainWindow::on_pdb_comboBox_mode_currentIndexChanged(int index)
   }
   else if (index == 0)
   {
-    ui->pdb_lineEdit_agl->clear();
-    ui->pdb_doubleSpinBox_cellX->setValue(0.1);
-    ui->pdb_doubleSpinBox_cellY->setValue(0.1);
-    ui->pdb_doubleSpinBox_cellZ->setValue(0.1);
     ui->pdb_lineEdit_agl->setEnabled(true);
     ui->pdb_pushButton_agl->setEnabled(true);
     ui->pdb_doubleSpinBox_cellX->setEnabled(true);
@@ -229,7 +209,6 @@ void MainWindow::on_pdb_checkBox_log_stateChanged(int arg1)
   {
     ui->pdb_lineEdit_log->setEnabled(true);
     ui->pdb_pushButton_log->setEnabled(true);
-    ui->pdb_lineEdit_log->clear();
   }
 }
 
@@ -575,3 +554,23 @@ void MainWindow::on_pdb_pushButton_start_clicked()
   else if (ui->pdb_comboBox_mode->currentIndex() == 1)
     start_events->start_pdb(mm_trj2pdb_path);
 }
+
+// completion
+void MainWindow::on_tabWidget_currentChanged(int index)
+{
+  switch(index)
+  {
+    case 1:
+      update_fields->setup_def_statgen();
+      break;
+    case 2:
+      update_fields->setup_def_envir();
+      break;
+    case 3:
+      update_fields->setup_def_radf();
+      break;
+    case 4:
+      update_fields->setup_def_pdb();
+      break;
+  }
+}

mathmech/mainwindow.h

@@ -5,6 +5,7 @@
 
 class Clear_items;
 class Start_events;
+class Update_fields;
 
 namespace Ui {
 class MainWindow;
@@ -70,6 +71,8 @@ private slots:
   void on_envir_pushButton_start_clicked();
   void on_radf_pushButton_start_clicked();
   void on_pdb_pushButton_start_clicked();
+// completion
+  void on_tabWidget_currentChanged(int index);
 
 private:
   Ui::MainWindow *ui;
@@ -86,6 +89,8 @@ private:
   friend class Clear_items;
   Start_events *start_events;
   friend class Start_events;
+  Update_fields *update_fields;
+  friend class Update_fields;
 };
 
 #endif /* MAINWINDOW_H */

mathmech/mathmech.pro

@@ -11,10 +11,12 @@ INCLUDEPATH += .
 HEADERS += mainwindow.h \
     errorwindow.h \
     clear_items.h \
-    start_events.h
+    start_events.h \
+    update_fields.h
 FORMS += mainwindow.ui \
     errorwindow.ui
 SOURCES += main.cpp mainwindow.cpp \
     errorwindow.cpp \
     clear_items.cpp \
-    start_events.cpp
+    start_events.cpp \
+    update_fields.cpp

mathmech/mathmech.pro.user

@@ -1,6 +1,6 @@
 <?xml version="1.0" encoding="UTF-8"?>
 <!DOCTYPE QtCreatorProject>
-<!-- Written by QtCreator 2.8.0, 2013-08-07T23:34:47. -->
+<!-- Written by QtCreator 2.8.0, 2013-08-08T06:17:50. -->
 <qtcreator>
  <data>
   <variable>ProjectExplorer.Project.ActiveTarget</variable>

mathmech/start_events.cpp

@@ -7,8 +7,6 @@
 #include "errorwindow.h"
 #include "ui_errorwindow.h"
 
-#include <stdio.h>
-
 Start_events::Start_events(MainWindow *wid) :
   parent(wid)
 {
@@ -109,6 +107,7 @@ void Start_events::start_trj(QString mm_trj_path)
   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
@@ -119,6 +118,7 @@ void Start_events::start_trj(QString mm_trj_path)
       command.append(" -l " + QFileInfo(log).absoluteFilePath());
     else
       command.append(" -l " + QFileInfo(QDir(workDir), log).absoluteFilePath());
+  }
   command.append(" -q");
 
   system(command.toStdString().c_str());
@@ -236,6 +236,7 @@ void Start_events::start_statgen(QString mm_statgen_path)
   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
@@ -246,6 +247,7 @@ void Start_events::start_statgen(QString mm_statgen_path)
       command.append(" -l " + QFileInfo(log).absoluteFilePath());
     else
       command.append(" -l " + QFileInfo(QDir(workDir), log).absoluteFilePath());
+  }
   command.append(" -q");
 
   system(command.toStdString().c_str());
@@ -334,6 +336,7 @@ void Start_events::start_envir(QString mm_envir_path)
   command.append(" -n " + molecule);
   command.append(" -r " + radius);
   if (parent->ui->statgen_checkBox_log->checkState() == 2)
+  {
 #ifdef _WIN32
     if (log.contains("\\"))
 #elif __linux
@@ -344,6 +347,7 @@ void Start_events::start_envir(QString mm_envir_path)
       command.append(" -l " + QFileInfo(log).absoluteFilePath());
     else
       command.append(" -l " + QFileInfo(QDir(workDir), log).absoluteFilePath());
+  }
   command.append(" -q");
 
   system(command.toStdString().c_str());
@@ -472,16 +476,19 @@ void Start_events::start_radf(QString mm_radf_path)
   }
   if (parent->ui->radf_checkBox_matrix->checkState() == 2)
     command.append(" -m ");
+  if (parent->ui->radf_checkBox_log->checkState() == 2)
+  {
 #ifdef _WIN32
-  if (log.contains("\\"))
+    if (log.contains("\\"))
 #elif __linux
-  if (log.contains("/"))
+    if (log.contains("/"))
 #else
-  return;
+    return;
 #endif
-    command.append(" -l " + QFileInfo(log).absoluteFilePath());
+      command.append(" -l " + QFileInfo(log).absoluteFilePath());
-  else
+    else
-    command.append(" -l " + QFileInfo(QDir(workDir), log).absoluteFilePath());
+      command.append(" -l " + QFileInfo(QDir(workDir), log).absoluteFilePath());
+  }
   command.append(" -q");
 
   system(command.toStdString().c_str());
@@ -563,6 +570,7 @@ void Start_events::start_pdb(QString mm_pdb_path)
   QString command;
   command.append(mm_pdb_path);
   if (parent->ui->pdb_comboBox_mode->currentIndex() == 0)
+  {
 #ifdef _WIN32
     if (agl.contains("\\"))
 #elif __linux
@@ -573,6 +581,7 @@ void Start_events::start_pdb(QString mm_pdb_path)
       command.append(" -a " + QFileInfo(agl).absoluteFilePath());
     else
       command.append(" -a " + QFileInfo(QDir(workDir), agl).absoluteFilePath());
+  }
 #ifdef _WIN32
   if (input.contains("\\"))
 #elif __linux
@@ -595,16 +604,19 @@ void Start_events::start_pdb(QString mm_pdb_path)
     command.append(" -o " + QFileInfo(output).absoluteFilePath());
   else
     command.append(" -o " + QFileInfo(QDir(workDir), output).absoluteFilePath());
+  if (parent->ui->statgen_checkBox_log->checkState() == 2)
+  {
 #ifdef _WIN32
-  if (log.contains("\\"))
+    if (log.contains("\\"))
 #elif __linux
-  if (log.contains("/"))
+    if (log.contains("/"))
 #else
-  return;
+    return;
 #endif
-    command.append(" -l " + QFileInfo(log).absoluteFilePath());
+      command.append(" -l " + QFileInfo(log).absoluteFilePath());
-  else
+    else
-    command.append(" -l " + QFileInfo(QDir(workDir), log).absoluteFilePath());
+      command.append(" -l " + QFileInfo(QDir(workDir), log).absoluteFilePath());
+  }
   command.append(" -q");
 
 //  system(command.toStdString().c_str());

mathmech/update_fields.cpp

@@ -0,0 +1,219 @@
+#include <QDir>
+#include <math.h>
+
+#include "update_fields.h"
+
+#include "mainwindow.h"
+#include "ui_mainwindow.h"
+
+#include <stdio.h>
+
+Update_fields::Update_fields(MainWindow *wid) :
+  parent(wid)
+{
+
+}
+
+void Update_fields::setup_def_statgen()
+{
+// set work directory
+  parent->ui->statgen_lineEdit_workDir->setText(parent->ui->trj_lineEdit_workDir->text());
+// set mask
+  parent->ui->statgen_lineEdit_input->setText(parent->ui->trj_lineEdit_output->text());
+// set steps
+  parent->ui->statgen_spinBox_stepsLast->setValue(parent->ui->trj_spinBox_steps->value());
+// set cell size
+  float cellX, cellY, cellZ;
+  QStringList tmp_str;
+  QString input = parent->ui->trj_lineEdit_input->text();
+#ifdef _WIN32
+  if (input.contains("\\"))
+#elif __linux
+  if (input.contains("/"))
+#else
+  return;
+#endif
+    input = QFileInfo(input).absoluteFilePath();
+  else
+    input = QFileInfo(QDir(parent->ui->trj_lineEdit_workDir->text()), input).absoluteFilePath();
+  QFile inp_trj(input);
+  bool exists = inp_trj.open(QIODevice::ReadOnly);
+  if (!exists)
+    return;
+  if (parent->ui->trj_comboBox_type->currentIndex() == 0)
+  {
+    for (int i=0; i<3; i++)
+      inp_trj.readLine();
+    tmp_str = QString(inp_trj.readLine()).split(' ', QString::SkipEmptyParts);
+    cellX = 10 * tmp_str[2].remove(tmp_str[2].count()-1, 1).toFloat();
+    tmp_str = QString(inp_trj.readLine()).split(' ', QString::SkipEmptyParts);
+    cellY = 10 * tmp_str[3].remove(tmp_str[3].count()-1, 1).toFloat();
+    tmp_str = QString(inp_trj.readLine()).split(' ', QString::SkipEmptyParts);
+    cellZ = 10 * tmp_str[4].remove(tmp_str[4].count()-2, 1).toFloat();
+  }
+  else if (parent->ui->trj_comboBox_type->currentIndex() == 1)
+  {
+    inp_trj.readLine();
+    tmp_str = QString(inp_trj.readLine()).split(' ', QString::SkipEmptyParts);
+    cellX = tmp_str[0].toFloat();
+    cellY = tmp_str[1].toFloat();
+    cellZ = tmp_str[2].toFloat();
+  }
+  else
+    return;
+  inp_trj.close();
+  parent->ui->statgen_doubleSpinBox_cellX->setValue(cellX);
+  parent->ui->statgen_doubleSpinBox_cellY->setValue(cellY);
+  parent->ui->statgen_doubleSpinBox_cellZ->setValue(cellZ);
+}
+
+void Update_fields::setup_def_envir()
+{
+// set work directory
+  parent->ui->envir_lineEdit_workDir->setText(parent->ui->trj_lineEdit_workDir->text());
+// set cell size
+  float cellX, cellY, cellZ;
+  QStringList tmp_str;
+  QString input = parent->ui->trj_lineEdit_input->text();
+#ifdef _WIN32
+  if (input.contains("\\"))
+#elif __linux
+  if (input.contains("/"))
+#else
+  return;
+#endif
+    input = QFileInfo(input).absoluteFilePath();
+  else
+    input = QFileInfo(QDir(parent->ui->trj_lineEdit_workDir->text()), input).absoluteFilePath();
+  QFile inp_trj(input);
+  bool exists = inp_trj.open(QIODevice::ReadOnly);
+  if (!exists)
+    return;
+  if (parent->ui->trj_comboBox_type->currentIndex() == 0)
+  {
+    for (int i=0; i<3; i++)
+      inp_trj.readLine();
+    tmp_str = QString(inp_trj.readLine()).split(' ', QString::SkipEmptyParts);
+    cellX = 10 * tmp_str[2].remove(tmp_str[2].count()-1, 1).toFloat();
+    tmp_str = QString(inp_trj.readLine()).split(' ', QString::SkipEmptyParts);
+    cellY = 10 * tmp_str[3].remove(tmp_str[3].count()-1, 1).toFloat();
+    tmp_str = QString(inp_trj.readLine()).split(' ', QString::SkipEmptyParts);
+    cellZ = 10 * tmp_str[4].remove(tmp_str[4].count()-2, 1).toFloat();
+  }
+  else if (parent->ui->trj_comboBox_type->currentIndex() == 1)
+  {
+    inp_trj.readLine();
+    tmp_str = QString(inp_trj.readLine()).split(' ', QString::SkipEmptyParts);
+    cellX = tmp_str[0].toFloat();
+    cellY = tmp_str[1].toFloat();
+    cellZ = tmp_str[2].toFloat();
+  }
+  else
+    return;
+  inp_trj.close();
+  parent->ui->envir_doubleSpinBox_cellX->setValue(cellX);
+  parent->ui->envir_doubleSpinBox_cellY->setValue(cellY);
+  parent->ui->envir_doubleSpinBox_cellZ->setValue(cellZ);
+}
+
+void Update_fields::setup_def_radf()
+{
+// set work directory
+  parent->ui->radf_lineEdit_workDir->setText(parent->ui->trj_lineEdit_workDir->text());
+// set mask
+  parent->ui->radf_lineEdit_input->setText(parent->ui->trj_lineEdit_output->text());
+// set steps
+  parent->ui->radf_spinBox_stepsLast->setValue(parent->ui->trj_spinBox_steps->value());
+// set cell size
+  float cellX, cellY, cellZ;
+  QStringList tmp_str;
+  QString input = parent->ui->trj_lineEdit_input->text();
+#ifdef _WIN32
+  if (input.contains("\\"))
+#elif __linux
+  if (input.contains("/"))
+#else
+  return;
+#endif
+    input = QFileInfo(input).absoluteFilePath();
+  else
+    input = QFileInfo(QDir(parent->ui->trj_lineEdit_workDir->text()), input).absoluteFilePath();
+  QFile inp_trj(input);
+  bool exists = inp_trj.open(QIODevice::ReadOnly);
+  if (!exists)
+    return;
+  if (parent->ui->trj_comboBox_type->currentIndex() == 0)
+  {
+    for (int i=0; i<3; i++)
+      inp_trj.readLine();
+    tmp_str = QString(inp_trj.readLine()).split(' ', QString::SkipEmptyParts);
+    cellX = 10 * tmp_str[2].remove(tmp_str[2].count()-1, 1).toFloat();
+    tmp_str = QString(inp_trj.readLine()).split(' ', QString::SkipEmptyParts);
+    cellY = 10 * tmp_str[3].remove(tmp_str[3].count()-1, 1).toFloat();
+    tmp_str = QString(inp_trj.readLine()).split(' ', QString::SkipEmptyParts);
+    cellZ = 10 * tmp_str[4].remove(tmp_str[4].count()-2, 1).toFloat();
+  }
+  else if (parent->ui->trj_comboBox_type->currentIndex() == 1)
+  {
+    inp_trj.readLine();
+    tmp_str = QString(inp_trj.readLine()).split(' ', QString::SkipEmptyParts);
+    cellX = tmp_str[0].toFloat();
+    cellY = tmp_str[1].toFloat();
+    cellZ = tmp_str[2].toFloat();
+  }
+  else
+    return;
+  inp_trj.close();
+  parent->ui->radf_doubleSpinBox_cellX->setValue(cellX);
+  parent->ui->radf_doubleSpinBox_cellY->setValue(cellY);
+  parent->ui->radf_doubleSpinBox_cellZ->setValue(cellZ);
+}
+
+void Update_fields::setup_def_pdb()
+{
+// set work directory
+  parent->ui->pdb_lineEdit_workDir->setText(parent->ui->trj_lineEdit_workDir->text());
+// set cell size
+  float cellX, cellY, cellZ;
+  QStringList tmp_str;
+  QString input = parent->ui->trj_lineEdit_input->text();
+#ifdef _WIN32
+  if (input.contains("\\"))
+#elif __linux
+  if (input.contains("/"))
+#else
+  return;
+#endif
+    input = QFileInfo(input).absoluteFilePath();
+  else
+    input = QFileInfo(QDir(parent->ui->trj_lineEdit_workDir->text()), input).absoluteFilePath();
+  QFile inp_trj(input);
+  bool exists = inp_trj.open(QIODevice::ReadOnly);
+  if (!exists)
+    return;
+  if (parent->ui->trj_comboBox_type->currentIndex() == 0)
+  {
+    for (int i=0; i<3; i++)
+      inp_trj.readLine();
+    tmp_str = QString(inp_trj.readLine()).split(' ', QString::SkipEmptyParts);
+    cellX = 10 * tmp_str[2].remove(tmp_str[2].count()-1, 1).toFloat();
+    tmp_str = QString(inp_trj.readLine()).split(' ', QString::SkipEmptyParts);
+    cellY = 10 * tmp_str[3].remove(tmp_str[3].count()-1, 1).toFloat();
+    tmp_str = QString(inp_trj.readLine()).split(' ', QString::SkipEmptyParts);
+    cellZ = 10 * tmp_str[4].remove(tmp_str[4].count()-2, 1).toFloat();
+  }
+  else if (parent->ui->trj_comboBox_type->currentIndex() == 1)
+  {
+    inp_trj.readLine();
+    tmp_str = QString(inp_trj.readLine()).split(' ', QString::SkipEmptyParts);
+    cellX = tmp_str[0].toFloat();
+    cellY = tmp_str[1].toFloat();
+    cellZ = tmp_str[2].toFloat();
+  }
+  else
+    return;
+  inp_trj.close();
+  parent->ui->pdb_doubleSpinBox_cellX->setValue(cellX);
+  parent->ui->pdb_doubleSpinBox_cellY->setValue(cellY);
+  parent->ui->pdb_doubleSpinBox_cellZ->setValue(cellZ);
+}

mathmech/update_fields.h

@@ -0,0 +1,27 @@
+#ifndef UPDATE_FIELDS_H
+#define UPDATE_FIELDS_H
+
+#include <QWidget>
+
+class MainWindow;
+
+class Update_fields : public QWidget
+{
+  Q_OBJECT
+public:
+  explicit Update_fields(MainWindow *wid = 0);
+  void setup_def_statgen();
+  void setup_def_envir();
+  void setup_def_radf();
+  void setup_def_pdb();
+  
+signals:
+  
+public slots:
+
+private:
+  MainWindow *parent;
+  
+};
+
+#endif /* UPDATE_FIELDS_H */

mm_statgen/src/stat_print.c

@@ -96,12 +96,12 @@ int printing_agl (const char *input, const char *output, const int *connect,
       {
 // number of tails
         if (j == 0)
-          if (iso[j] > 2)
+          if ((iso[j] == 0) || ((iso[j] <= 2) && (iso[j] == 0))
-// branched
-            type_agl[3]++;
-          else
 // not branched
             type_agl[2]++;
+// branched
+          else
+            type_agl[3]++;
 // number of cycles
         else if (j == 1)
           if (iso[j] > 0)