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Added mathmech

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+ added files
* bug fix in mm_trj
This commit is contained in:
arcan1s
2013-08-07 23:30:56 +04:00
parent 9b4390f452
commit 3e5dc1ab07
28 changed files with 8129 additions and 1 deletions
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289
mathmech/Makefile Normal file
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#############################################################################
# Makefile for building: mathmech
# Generated by qmake (2.01a) (Qt 4.8.5) on: ?? ??? 6 23:41:09 2013
# Project: mathmech.pro
# Template: app
# Command: /usr/lib/qt4/bin/qmake -o Makefile mathmech.pro
#############################################################################
####### Compiler, tools and options
CC = gcc
CXX = g++
DEFINES = -DQT_NO_DEBUG -DQT_GUI_LIB -DQT_CORE_LIB -DQT_SHARED
CFLAGS = -pipe -march=x86-64 -mtune=generic -O2 -pipe -fstack-protector --param=ssp-buffer-size=4 -Wall -W -D_REENTRANT $(DEFINES)
CXXFLAGS = -pipe -march=x86-64 -mtune=generic -O2 -pipe -fstack-protector --param=ssp-buffer-size=4 -Wall -W -D_REENTRANT $(DEFINES)
INCPATH = -I/usr/share/qt4/mkspecs/linux-g++ -I. -I/usr/include/qt4/QtCore -I/usr/include/qt4/QtGui -I/usr/include/qt4 -I. -I. -I.
LINK = g++
LFLAGS = -Wl,-O1,--sort-common,--as-needed,-z,relro -Wl,-O1
LIBS = $(SUBLIBS) -L/usr/lib -lQtGui -lQtCore -lpthread
AR = ar cqs
RANLIB =
QMAKE = /usr/lib/qt4/bin/qmake
TAR = tar -cf
COMPRESS = gzip -9f
COPY = cp -f
SED = sed
COPY_FILE = $(COPY)
COPY_DIR = $(COPY) -r
STRIP = strip
INSTALL_FILE = install -m 644 -p
INSTALL_DIR = $(COPY_DIR)
INSTALL_PROGRAM = install -m 755 -p
DEL_FILE = rm -f
SYMLINK = ln -f -s
DEL_DIR = rmdir
MOVE = mv -f
CHK_DIR_EXISTS= test -d
MKDIR = mkdir -p
####### Output directory
OBJECTS_DIR = ./
####### Files
SOURCES = main.cpp \
mainwindow.cpp \
errorwindow.cpp \
clear_items.cpp \
start_events.cpp moc_mainwindow.cpp \
moc_errorwindow.cpp \
moc_clear_items.cpp \
moc_start_events.cpp
OBJECTS = main.o \
mainwindow.o \
errorwindow.o \
clear_items.o \
start_events.o \
moc_mainwindow.o \
moc_errorwindow.o \
moc_clear_items.o \
moc_start_events.o
DIST = /usr/share/qt4/mkspecs/common/unix.conf \
/usr/share/qt4/mkspecs/common/linux.conf \
/usr/share/qt4/mkspecs/common/gcc-base.conf \
/usr/share/qt4/mkspecs/common/gcc-base-unix.conf \
/usr/share/qt4/mkspecs/common/g++-base.conf \
/usr/share/qt4/mkspecs/common/g++-unix.conf \
/usr/share/qt4/mkspecs/qconfig.pri \
/usr/share/qt4/mkspecs/modules/qt_phonon.pri \
/usr/share/qt4/mkspecs/modules/qt_webkit.pri \
/usr/share/qt4/mkspecs/features/qt_functions.prf \
/usr/share/qt4/mkspecs/features/qt_config.prf \
/usr/share/qt4/mkspecs/features/exclusive_builds.prf \
/usr/share/qt4/mkspecs/features/default_pre.prf \
/usr/share/qt4/mkspecs/features/release.prf \
/usr/share/qt4/mkspecs/features/default_post.prf \
/usr/share/qt4/mkspecs/features/shared.prf \
/usr/share/qt4/mkspecs/features/unix/gdb_dwarf_index.prf \
/usr/share/qt4/mkspecs/features/warn_on.prf \
/usr/share/qt4/mkspecs/features/qt.prf \
/usr/share/qt4/mkspecs/features/unix/thread.prf \
/usr/share/qt4/mkspecs/features/moc.prf \
/usr/share/qt4/mkspecs/features/resources.prf \
/usr/share/qt4/mkspecs/features/uic.prf \
/usr/share/qt4/mkspecs/features/yacc.prf \
/usr/share/qt4/mkspecs/features/lex.prf \
/usr/share/qt4/mkspecs/features/include_source_dir.prf \
mathmech.pro
QMAKE_TARGET = mathmech
DESTDIR =
TARGET = mathmech
first: all
####### Implicit rules
.SUFFIXES: .o .c .cpp .cc .cxx .C
.cpp.o:
$(CXX) -c $(CXXFLAGS) $(INCPATH) -o "$@" "$<"
.cc.o:
$(CXX) -c $(CXXFLAGS) $(INCPATH) -o "$@" "$<"
.cxx.o:
$(CXX) -c $(CXXFLAGS) $(INCPATH) -o "$@" "$<"
.C.o:
$(CXX) -c $(CXXFLAGS) $(INCPATH) -o "$@" "$<"
.c.o:
$(CC) -c $(CFLAGS) $(INCPATH) -o "$@" "$<"
####### Build rules
all: Makefile $(TARGET)
$(TARGET): ui_mainwindow.h ui_errorwindow.h $(OBJECTS)
$(LINK) $(LFLAGS) -o $(TARGET) $(OBJECTS) $(OBJCOMP) $(LIBS)
Makefile: mathmech.pro /usr/share/qt4/mkspecs/linux-g++/qmake.conf /usr/share/qt4/mkspecs/common/unix.conf \
/usr/share/qt4/mkspecs/common/linux.conf \
/usr/share/qt4/mkspecs/common/gcc-base.conf \
/usr/share/qt4/mkspecs/common/gcc-base-unix.conf \
/usr/share/qt4/mkspecs/common/g++-base.conf \
/usr/share/qt4/mkspecs/common/g++-unix.conf \
/usr/share/qt4/mkspecs/qconfig.pri \
/usr/share/qt4/mkspecs/modules/qt_phonon.pri \
/usr/share/qt4/mkspecs/modules/qt_webkit.pri \
/usr/share/qt4/mkspecs/features/qt_functions.prf \
/usr/share/qt4/mkspecs/features/qt_config.prf \
/usr/share/qt4/mkspecs/features/exclusive_builds.prf \
/usr/share/qt4/mkspecs/features/default_pre.prf \
/usr/share/qt4/mkspecs/features/release.prf \
/usr/share/qt4/mkspecs/features/default_post.prf \
/usr/share/qt4/mkspecs/features/shared.prf \
/usr/share/qt4/mkspecs/features/unix/gdb_dwarf_index.prf \
/usr/share/qt4/mkspecs/features/warn_on.prf \
/usr/share/qt4/mkspecs/features/qt.prf \
/usr/share/qt4/mkspecs/features/unix/thread.prf \
/usr/share/qt4/mkspecs/features/moc.prf \
/usr/share/qt4/mkspecs/features/resources.prf \
/usr/share/qt4/mkspecs/features/uic.prf \
/usr/share/qt4/mkspecs/features/yacc.prf \
/usr/share/qt4/mkspecs/features/lex.prf \
/usr/share/qt4/mkspecs/features/include_source_dir.prf \
/usr/lib/libQtGui.prl \
/usr/lib/libQtCore.prl
$(QMAKE) -o Makefile mathmech.pro
/usr/share/qt4/mkspecs/common/unix.conf:
/usr/share/qt4/mkspecs/common/linux.conf:
/usr/share/qt4/mkspecs/common/gcc-base.conf:
/usr/share/qt4/mkspecs/common/gcc-base-unix.conf:
/usr/share/qt4/mkspecs/common/g++-base.conf:
/usr/share/qt4/mkspecs/common/g++-unix.conf:
/usr/share/qt4/mkspecs/qconfig.pri:
/usr/share/qt4/mkspecs/modules/qt_phonon.pri:
/usr/share/qt4/mkspecs/modules/qt_webkit.pri:
/usr/share/qt4/mkspecs/features/qt_functions.prf:
/usr/share/qt4/mkspecs/features/qt_config.prf:
/usr/share/qt4/mkspecs/features/exclusive_builds.prf:
/usr/share/qt4/mkspecs/features/default_pre.prf:
/usr/share/qt4/mkspecs/features/release.prf:
/usr/share/qt4/mkspecs/features/default_post.prf:
/usr/share/qt4/mkspecs/features/shared.prf:
/usr/share/qt4/mkspecs/features/unix/gdb_dwarf_index.prf:
/usr/share/qt4/mkspecs/features/warn_on.prf:
/usr/share/qt4/mkspecs/features/qt.prf:
/usr/share/qt4/mkspecs/features/unix/thread.prf:
/usr/share/qt4/mkspecs/features/moc.prf:
/usr/share/qt4/mkspecs/features/resources.prf:
/usr/share/qt4/mkspecs/features/uic.prf:
/usr/share/qt4/mkspecs/features/yacc.prf:
/usr/share/qt4/mkspecs/features/lex.prf:
/usr/share/qt4/mkspecs/features/include_source_dir.prf:
/usr/lib/libQtGui.prl:
/usr/lib/libQtCore.prl:
qmake: FORCE
@$(QMAKE) -o Makefile mathmech.pro
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 . && $(DEL_FILE) -r .tmp/mathmech1.0.0
clean:compiler_clean
-$(DEL_FILE) $(OBJECTS)
-$(DEL_FILE) *~ core *.core
####### Sub-libraries
distclean: clean
-$(DEL_FILE) $(TARGET)
-$(DEL_FILE) Makefile
check: first
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_clean:
-$(DEL_FILE) moc_mainwindow.cpp moc_errorwindow.cpp moc_clear_items.cpp moc_start_events.cpp
moc_mainwindow.cpp: mainwindow.h
/usr/lib/qt4/bin/moc $(DEFINES) $(INCPATH) mainwindow.h -o moc_mainwindow.cpp
moc_errorwindow.cpp: errorwindow.h
/usr/lib/qt4/bin/moc $(DEFINES) $(INCPATH) errorwindow.h -o moc_errorwindow.cpp
moc_clear_items.cpp: clear_items.h
/usr/lib/qt4/bin/moc $(DEFINES) $(INCPATH) clear_items.h -o moc_clear_items.cpp
moc_start_events.cpp: start_events.h
/usr/lib/qt4/bin/moc $(DEFINES) $(INCPATH) start_events.h -o moc_start_events.cpp
compiler_rcc_make_all:
compiler_rcc_clean:
compiler_image_collection_make_all: qmake_image_collection.cpp
compiler_image_collection_clean:
-$(DEL_FILE) qmake_image_collection.cpp
compiler_moc_source_make_all:
compiler_moc_source_clean:
compiler_uic_make_all: ui_mainwindow.h ui_errorwindow.h
compiler_uic_clean:
-$(DEL_FILE) ui_mainwindow.h ui_errorwindow.h
ui_mainwindow.h: mainwindow.ui
/usr/lib/qt4/bin/uic mainwindow.ui -o ui_mainwindow.h
ui_errorwindow.h: errorwindow.ui
/usr/lib/qt4/bin/uic errorwindow.ui -o ui_errorwindow.h
compiler_yacc_decl_make_all:
compiler_yacc_decl_clean:
compiler_yacc_impl_make_all:
compiler_yacc_impl_clean:
compiler_lex_make_all:
compiler_lex_clean:
compiler_clean: compiler_moc_header_clean compiler_uic_clean
####### Compile
main.o: main.cpp mainwindow.h
$(CXX) -c $(CXXFLAGS) $(INCPATH) -o main.o main.cpp
mainwindow.o: mainwindow.cpp mainwindow.h \
ui_mainwindow.h \
clear_items.h \
start_events.h
$(CXX) -c $(CXXFLAGS) $(INCPATH) -o mainwindow.o mainwindow.cpp
errorwindow.o: errorwindow.cpp errorwindow.h \
ui_errorwindow.h
$(CXX) -c $(CXXFLAGS) $(INCPATH) -o errorwindow.o errorwindow.cpp
clear_items.o: clear_items.cpp clear_items.h \
mainwindow.h \
ui_mainwindow.h
$(CXX) -c $(CXXFLAGS) $(INCPATH) -o clear_items.o clear_items.cpp
start_events.o: start_events.cpp start_events.h \
mainwindow.h \
ui_mainwindow.h \
errorwindow.h \
ui_errorwindow.h
$(CXX) -c $(CXXFLAGS) $(INCPATH) -o start_events.o start_events.cpp
moc_mainwindow.o: moc_mainwindow.cpp
$(CXX) -c $(CXXFLAGS) $(INCPATH) -o moc_mainwindow.o moc_mainwindow.cpp
moc_errorwindow.o: moc_errorwindow.cpp
$(CXX) -c $(CXXFLAGS) $(INCPATH) -o moc_errorwindow.o moc_errorwindow.cpp
moc_clear_items.o: moc_clear_items.cpp
$(CXX) -c $(CXXFLAGS) $(INCPATH) -o 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
####### Install
install: FORCE
uninstall: FORCE
FORCE:

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#include "clear_items.h"
#include "mainwindow.h"
#include "ui_mainwindow.h"
Clear_items::Clear_items(MainWindow *wid) :
parent(wid)
{
}
void Clear_items::clear_trj()
{
parent->ui->trj_lineEdit_workDir->clear();
parent->ui->trj_lineEdit_input->clear();
parent->ui->trj_comboBox_type->setCurrentIndex(0);
parent->ui->trj_spinBox_steps->setValue(1);
parent->ui->trj_lineEdit_atoms->clear();
parent->ui->trj_lineEdit_output->clear();
parent->ui->trj_spinBox_totalTypes->setValue(1024);
parent->ui->trj_checkBox_log->setCheckState(Qt::Checked);
parent->ui->trj_lineEdit_log->clear();
}
void Clear_items::clear_statgen()
{
parent->ui->statgen_lineEdit_workDir->clear();
parent->ui->statgen_lineEdit_input->clear();
parent->ui->statgen_spinBox_stepsFirst->setValue(1);
parent->ui->statgen_spinBox_stepsLast->setValue(1);
parent->ui->statgen_doubleSpinBox_cellX->setValue(0.1);
parent->ui->statgen_doubleSpinBox_cellY->setValue(0.1);
parent->ui->statgen_doubleSpinBox_cellZ->setValue(0.1);
parent->ui->statgen_spinBox_atoms0->setValue(0);
parent->ui->statgen_checkBox_atoms1->setCheckState(Qt::Unchecked);
parent->ui->statgen_spinBox_atoms1->setValue(0);
parent->ui->statgen_spinBox_atoms2->setValue(0);
parent->ui->statgen_spinBox_atoms3->setValue(0);
parent->ui->statgen_doubleSpinBox_int->setValue(0.0);
parent->ui->statgen_listWidget_int->clear();
parent->ui->statgen_lineEdit_output->clear();
parent->ui->statgen_checkBox_depth->setCheckState(Qt::Checked);
parent->ui->statgen_spinBox_depth->setValue(10);
parent->ui->statgen_checkBox_log->setCheckState(Qt::Checked);
parent->ui->statgen_lineEdit_log->clear();
}
void Clear_items::clear_envir()
{
parent->ui->envir_lineEdit_workDir->clear();
parent->ui->envir_lineEdit_input->clear();
parent->ui->envir_doubleSpinBox_cellX->setValue(0.1);
parent->ui->envir_doubleSpinBox_cellY->setValue(0.1);
parent->ui->envir_doubleSpinBox_cellZ->setValue(0.1);
parent->ui->envir_lineEdit_output->clear();
parent->ui->envir_spinBox_molecule->setValue(1);
parent->ui->envir_doubleSpinBox_radius->setValue(0.0);
parent->ui->envir_checkBox_log->setCheckState(Qt::Checked);
parent->ui->envir_lineEdit_log->clear();
}
void Clear_items::clear_radf()
{
parent->ui->radf_lineEdit_workDir->clear();
parent->ui->radf_lineEdit_input->clear();
parent->ui->radf_spinBox_stepsFirst->setValue(1);
parent->ui->radf_spinBox_stepsLast->setValue(1);
parent->ui->radf_doubleSpinBox_cellX->setValue(0.1);
parent->ui->radf_doubleSpinBox_cellY->setValue(0.1);
parent->ui->radf_doubleSpinBox_cellZ->setValue(0.1);
parent->ui->radf_lineEdit_output->clear();
parent->ui->radf_comboBox_atom->setCurrentIndex(0);
parent->ui->radf_spinBox_atoms0->setValue(0);
parent->ui->radf_spinBox_atoms1->setValue(0);
parent->ui->radf_spinBox_atoms2->setValue(0);
parent->ui->radf_spinBox_atoms3->setValue(0);
parent->ui->radf_spinBox_atoms4->setValue(0);
parent->ui->radf_spinBox_atoms5->setValue(0);
parent->ui->radf_doubleSpinBox_radMin->setValue(2.0);
parent->ui->radf_doubleSpinBox_radMax->setValue(15.0);
parent->ui->radf_doubleSpinBox_radStep->setValue(0.2);
parent->ui->radf_checkBox_ang->setCheckState(Qt::Unchecked);
parent->ui->radf_doubleSpinBox_angMin->setValue(0.0);
parent->ui->radf_doubleSpinBox_angMax->setValue(90.0);
parent->ui->radf_doubleSpinBox_angStep->setValue(15.0);
parent->ui->radf_checkBox_matrix->setCheckState(Qt::Unchecked);
parent->ui->radf_checkBox_log->setCheckState(Qt::Checked);
parent->ui->radf_lineEdit_log->clear();
}
void Clear_items::clear_pdb()
{
parent->ui->pdb_comboBox_mode->setCurrentIndex(0);
parent->ui->pdb_lineEdit_workDir->clear();
parent->ui->pdb_lineEdit_input->clear();
parent->ui->pdb_lineEdit_agl->clear();
parent->ui->pdb_doubleSpinBox_cellX->setValue(0.1);
parent->ui->pdb_doubleSpinBox_cellY->setValue(0.1);
parent->ui->pdb_doubleSpinBox_cellZ->setValue(0.1);
parent->ui->pdb_lineEdit_output->clear();
parent->ui->pdb_checkBox_log->setCheckState(Qt::Checked);
parent->ui->pdb_lineEdit_log->clear();
}

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#ifndef CLEAR_ITEMS_H
#define CLEAR_ITEMS_H
#include <QWidget>
class MainWindow;
class Clear_items : public QWidget
{
Q_OBJECT
public:
explicit Clear_items(MainWindow *wid = 0);
void clear_trj();
void clear_statgen();
void clear_envir();
void clear_radf();
void clear_pdb();
signals:
public slots:
private:
MainWindow *parent;
};
#endif /* CLEAR_ITEMS_H */

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mathmech/errorwindow.cpp Normal file
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#include "errorwindow.h"
#include "ui_errorwindow.h"
ErrorWindow::ErrorWindow(QWidget *parent) :
QMainWindow(parent),
ui(new Ui::ErrorWindow)
{
ui->setupUi(this);
}
ErrorWindow::~ErrorWindow()
{
delete ui;
}
void ErrorWindow::set_message(QString language, int mess)
{
QString message;
if (language == QString("eng"))
{
switch(mess)
{
case 0:
message = QString("Work directory does not exists");
break;
case 1:
message = QString("Input file does not exists");
break;
case 2:
message = QString("Number of steps is not set");
break;
case 3:
message = QString("Atom types file does not exists");
break;
case 4:
message = QString("Output file is not set");
break;
case 5:
message = QString("Number of total types is not set");
break;
case 6:
message = QString("Log file is not set");
break;
case 7:
message = QString("Component is not found");
break;
case 8:
message = QString("Cell size is not set");
break;
case 9:
message = QString("Atom types are not set");
break;
case 10:
message = QString ("Interactions are not set");
break;
case 11:
message = QString ("Depth is not set");
break;
}
}
ui->label->setText(message);
}

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#ifndef ERRORWINDOW_H
#define ERRORWINDOW_H
#include <QMainWindow>
namespace Ui {
class ErrorWindow;
}
class ErrorWindow : public QMainWindow
{
Q_OBJECT
public:
explicit ErrorWindow(QWidget *parent = 0);
~ErrorWindow();
void set_message(QString language, int mess);
private:
Ui::ErrorWindow *ui;
};
#endif /* ERRORWINDOW_H */

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<?xml version="1.0" encoding="UTF-8"?>
<ui version="4.0">
<class>ErrorWindow</class>
<widget class="QMainWindow" name="ErrorWindow">
<property name="geometry">
<rect>
<x>0</x>
<y>0</y>
<width>287</width>
<height>101</height>
</rect>
</property>
<property name="windowTitle">
<string>Error</string>
</property>
<widget class="QWidget" name="centralwidget">
<layout class="QVBoxLayout" name="verticalLayout">
<item>
<spacer name="verticalSpacer_2">
<property name="orientation">
<enum>Qt::Vertical</enum>
</property>
<property name="sizeHint" stdset="0">
<size>
<width>20</width>
<height>10</height>
</size>
</property>
</spacer>
</item>
<item>
<layout class="QHBoxLayout" name="horizontalLayout_3">
<item>
<widget class="QLabel" name="label">
<property name="minimumSize">
<size>
<width>0</width>
<height>30</height>
</size>
</property>
<property name="text">
<string>Error text</string>
</property>
<property name="alignment">
<set>Qt::AlignCenter</set>
</property>
</widget>
</item>
</layout>
</item>
<item>
<spacer name="verticalSpacer">
<property name="orientation">
<enum>Qt::Vertical</enum>
</property>
<property name="sizeHint" stdset="0">
<size>
<width>20</width>
<height>10</height>
</size>
</property>
</spacer>
</item>
<item>
<layout class="QHBoxLayout" name="horizontalLayout">
<item>
<spacer name="horizontalSpacer">
<property name="orientation">
<enum>Qt::Horizontal</enum>
</property>
<property name="sizeHint" stdset="0">
<size>
<width>40</width>
<height>20</height>
</size>
</property>
</spacer>
</item>
<item>
<widget class="QPushButton" name="pushButton">
<property name="minimumSize">
<size>
<width>80</width>
<height>23</height>
</size>
</property>
<property name="text">
<string>Ok</string>
</property>
</widget>
</item>
<item>
<spacer name="horizontalSpacer_2">
<property name="orientation">
<enum>Qt::Horizontal</enum>
</property>
<property name="sizeHint" stdset="0">
<size>
<width>40</width>
<height>20</height>
</size>
</property>
</spacer>
</item>
</layout>
</item>
</layout>
</widget>
</widget>
<resources/>
<connections>
<connection>
<sender>pushButton</sender>
<signal>clicked()</signal>
<receiver>ErrorWindow</receiver>
<slot>close()</slot>
<hints>
<hint type="sourcelabel">
<x>143</x>
<y>93</y>
</hint>
<hint type="destinationlabel">
<x>143</x>
<y>57</y>
</hint>
</hints>
</connection>
</connections>
</ui>

14
mathmech/main.cpp Normal file
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#include "mainwindow.h"
#include <QApplication>
#include <QLocale>
int main(int argc, char *argv[])
{
QLocale::setDefault(QLocale::C);
QApplication a(argc, argv);
MainWindow w;
w.show();
return a.exec();
}

552
mathmech/mainwindow.cpp Normal file
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#include <QFileDialog>
#include <QDir>
#include "mainwindow.h"
#include "ui_mainwindow.h"
#include "clear_items.h"
#include "start_events.h"
MainWindow::MainWindow(QWidget *parent) :
QMainWindow(parent),
ui(new Ui::MainWindow),
clear_items(new Clear_items(this)),
start_events(new Start_events(this))
{
ui->setupUi(this);
statgen_crit = new float[10];
ui->statusBar->showMessage(QString("Ready"));
// TODO: read config
language = QString("eng");
mm_agl_path = QString("/home/arcanis/mathmech/bin/mm_agl");
mm_envir_path = QString("/home/arcanis/mathmech/bin/mm_envir");
mm_radf_path = QString("/home/arcanis/mathmech/bin/mm_radf");
mm_statgen_path = QString("/home/arcanis/mathmech/bin/mm_statgen");
mm_trj_path = QString("/home/arcanis/mathmech/bin/mm_trj");
mm_trj2pdb_path = QString("/home/arcanis/mathmech/bin/mm_trj2pdb");
}
MainWindow::~MainWindow()
{
delete ui;
delete clear_items;
delete start_events;
delete statgen_crit;
}
// signals
void MainWindow::on_trj_checkBox_log_stateChanged(int arg1)
{
if (arg1 == 0)
{
ui->trj_lineEdit_log->setDisabled(true);
ui->trj_pushButton_log->setDisabled(true);
}
else if (arg1 == 2)
{
ui->trj_lineEdit_log->setEnabled(true);
ui->trj_pushButton_log->setEnabled(true);
ui->trj_lineEdit_log->clear();
}
}
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)
{
if (arg1 == 0)
{
ui->statgen_lineEdit_log->setDisabled(true);
ui->statgen_pushButton_log->setDisabled(true);
}
else if (arg1 == 2)
{
ui->statgen_lineEdit_log->setEnabled(true);
ui->statgen_pushButton_log->setEnabled(true);
ui->statgen_lineEdit_log->clear();
}
}
void MainWindow::on_statgen_checkBox_atoms1_stateChanged(int arg1)
{
if (arg1 == 0)
{
ui->statgen_spinBox_atoms1->setDisabled(true);
ui->statgen_checkBox_atoms2->setCheckState(Qt::Unchecked);
ui->statgen_checkBox_atoms2->setDisabled(true);
}
else if (arg1 == 2)
{
ui->statgen_spinBox_atoms1->setEnabled(true);
ui->statgen_spinBox_atoms1->setValue(0);
ui->statgen_checkBox_atoms2->setEnabled(true);
}
update_interaction();
}
void MainWindow::on_statgen_checkBox_atoms2_stateChanged(int arg1)
{
if (arg1 == 0)
{
ui->statgen_spinBox_atoms2->setDisabled(true);
ui->statgen_checkBox_atoms3->setCheckState(Qt::Unchecked);
ui->statgen_checkBox_atoms3->setDisabled(true);
}
else if (arg1 == 2)
{
ui->statgen_spinBox_atoms2->setEnabled(true);
ui->statgen_spinBox_atoms2->setValue(0);
ui->statgen_checkBox_atoms3->setEnabled(true);
}
update_interaction();
}
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();
}
void MainWindow::on_envir_checkBox_log_stateChanged(int arg1)
{
if (arg1 == 0)
{
ui->envir_lineEdit_log->setDisabled(true);
ui->envir_pushButton_log->setDisabled(true);
}
else if (arg1 == 2)
{
ui->envir_lineEdit_log->setEnabled(true);
ui->envir_pushButton_log->setEnabled(true);
ui->envir_lineEdit_log->clear();
}
}
void MainWindow::on_radf_comboBox_atom_currentIndexChanged(int index)
{
if (index == 0)
{
ui->radf_spinBox_atoms1->setDisabled(true);
ui->radf_spinBox_atoms2->setDisabled(true);
ui->radf_spinBox_atoms4->setDisabled(true);
ui->radf_spinBox_atoms5->setDisabled(true);
}
else if (index == 1)
{
ui->radf_spinBox_atoms1->setEnabled(true);
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);
}
}
void MainWindow::on_radf_checkBox_ang_stateChanged(int arg1)
{
if (arg1 == 0)
{
ui->radf_doubleSpinBox_angMax->setDisabled(true);
ui->radf_doubleSpinBox_angMin->setDisabled(true);
ui->radf_doubleSpinBox_angStep->setDisabled(true);
}
else if (arg1 == 2)
{
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);
}
}
void MainWindow::on_radf_checkBox_log_stateChanged(int arg1)
{
if (arg1 == 0)
{
ui->radf_lineEdit_log->setDisabled(true);
ui->radf_pushButton_log->setDisabled(true);
}
else if (arg1 == 2)
{
ui->radf_lineEdit_log->setEnabled(true);
ui->radf_pushButton_log->setEnabled(true);
ui->radf_lineEdit_log->clear();
}
}
void MainWindow::on_pdb_comboBox_mode_currentIndexChanged(int index)
{
if (index == 1)
{
ui->pdb_lineEdit_agl->setDisabled(true);
ui->pdb_pushButton_agl->setDisabled(true);
ui->pdb_doubleSpinBox_cellX->setDisabled(true);
ui->pdb_doubleSpinBox_cellY->setDisabled(true);
ui->pdb_doubleSpinBox_cellZ->setDisabled(true);
}
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);
ui->pdb_doubleSpinBox_cellY->setEnabled(true);
ui->pdb_doubleSpinBox_cellZ->setEnabled(true);
}
}
void MainWindow::on_pdb_checkBox_log_stateChanged(int arg1)
{
if (arg1 == 0)
{
ui->pdb_lineEdit_log->setDisabled(true);
ui->pdb_pushButton_log->setDisabled(true);
}
else if (arg1 == 2)
{
ui->pdb_lineEdit_log->setEnabled(true);
ui->pdb_pushButton_log->setEnabled(true);
ui->pdb_lineEdit_log->clear();
}
}
// file dialogs
void MainWindow::on_trj_pushButton_workDir_clicked()
{
QString dirname = QFileDialog::getExistingDirectory(
this,
tr("Select work directory"),
QDir::currentPath());
if (!dirname.isEmpty())
ui->trj_lineEdit_workDir->setText(dirname);
}
void MainWindow::on_trj_pushButton_input_clicked()
{
QString filename = QFileDialog::getOpenFileName(
this,
tr("Select trajectory file"),
QDir(ui->trj_lineEdit_workDir->text()).absolutePath(),
tr("All files (*.*)"));
if (!filename.isEmpty())
ui->trj_lineEdit_input->setText(filename);
}
void MainWindow::on_trj_pushButton_atoms_clicked()
{
QString filename = QFileDialog::getOpenFileName(
this,
tr("Select atom types file"),
QDir(ui->trj_lineEdit_workDir->text()).absolutePath(),
tr("Atom types files (*.types);;All files (*.*)"));
if (!filename.isEmpty())
ui->trj_lineEdit_atoms->setText(filename);
}
void MainWindow::on_trj_pushButton_log_clicked()
{
QString filename = QFileDialog::getSaveFileName(
this,
tr("Save log file as..."),
QDir(ui->trj_lineEdit_workDir->text()).absolutePath(),
tr("Log files (*.log)"));
if (!filename.isEmpty())
ui->trj_lineEdit_log->setText(filename);
}
void MainWindow::on_statgen_pushButton_workDir_clicked()
{
QString dirname = QFileDialog::getExistingDirectory(
this,
tr("Select work directory"),
QDir::currentPath());
if (!dirname.isEmpty())
ui->statgen_lineEdit_workDir->setText(dirname);
}
void MainWindow::on_statgen_pushButton_output_clicked()
{
QString filename = QFileDialog::getSaveFileName(
this,
tr("Save output file as..."),
QDir(ui->statgen_lineEdit_workDir->text()).absolutePath(),
tr("Output files (*.dat)"));
if (!filename.isEmpty())
ui->statgen_lineEdit_output->setText(filename);
}
void MainWindow::on_statgen_pushButton_log_clicked()
{
QString filename = QFileDialog::getSaveFileName(
this,
tr("Save log file as..."),
QDir(ui->statgen_lineEdit_workDir->text()).absolutePath(),
tr("Log files (*.log)"));
if (!filename.isEmpty())
ui->statgen_lineEdit_log->setText(filename);
}
void MainWindow::on_envir_pushButton_workDir_clicked()
{
QString dirname = QFileDialog::getExistingDirectory(
this,
tr("Select work directory"),
QDir::currentPath());
if (!dirname.isEmpty())
ui->envir_lineEdit_workDir->setText(dirname);
}
void MainWindow::on_envir_pushButton_input_clicked()
{
QString filename = QFileDialog::getOpenFileName(
this,
tr("Select trajectory file"),
QDir(ui->envir_lineEdit_workDir->text()).absolutePath(),
tr("Trajectory files (*.*[0-9])"));
if (!filename.isEmpty())
ui->envir_lineEdit_input->setText(filename);
}
void MainWindow::on_envir_pushButton_output_clicked()
{
QString filename = QFileDialog::getSaveFileName(
this,
tr("Save PDB file as..."),
QDir(ui->envir_lineEdit_workDir->text()).absolutePath(),
tr("PDB files (*.pdb)"));
if (!filename.isEmpty())
ui->envir_lineEdit_output->setText(filename);
}
void MainWindow::on_envir_pushButton_log_clicked()
{
QString filename = QFileDialog::getSaveFileName(
this,
tr("Save log file as..."),
QDir(ui->envir_lineEdit_workDir->text()).absolutePath(),
tr("Log files (*.log)"));
if (!filename.isEmpty())
ui->envir_lineEdit_log->setText(filename);
}
void MainWindow::on_radf_pushButton_workDir_clicked()
{
QString dirname = QFileDialog::getExistingDirectory(
this,
tr("Select work directory"),
QDir::currentPath());
if (!dirname.isEmpty())
ui->radf_lineEdit_workDir->setText(dirname);
}
void MainWindow::on_radf_pushButton_output_clicked()
{
QString filename = QFileDialog::getSaveFileName(
this,
tr("Save output file as..."),
QDir(ui->radf_lineEdit_workDir->text()).absolutePath(),
tr("Output files (*.dat)"));
if (!filename.isEmpty())
ui->envir_lineEdit_output->setText(filename);
}
void MainWindow::on_radf_pushButton_log_clicked()
{
QString filename = QFileDialog::getSaveFileName(
this,
tr("Save log file as..."),
QDir(ui->radf_lineEdit_workDir->text()).absolutePath(),
tr("Log files (*.log)"));
if (!filename.isEmpty())
ui->radf_lineEdit_log->setText(filename);
}
void MainWindow::on_pdb_pushButton_workDir_clicked()
{
QString dirname = QFileDialog::getExistingDirectory(
this,
tr("Select work directory"),
QDir::currentPath());
if (!dirname.isEmpty())
ui->pdb_lineEdit_workDir->setText(dirname);
}
void MainWindow::on_pdb_pushButton_input_clicked()
{
QString filename = QFileDialog::getOpenFileName(
this,
tr("Select trajectory file"),
QDir(ui->pdb_lineEdit_workDir->text()).absolutePath(),
tr("Trajectory files (*.*[0-9])"));
if (!filename.isEmpty())
ui->pdb_lineEdit_input->setText(filename);
}
void MainWindow::on_pdb_pushButton_agl_clicked()
{
QString filename = QFileDialog::getOpenFileName(
this,
tr("Select agglomerate file"),
QDir(ui->pdb_lineEdit_workDir->text()).absolutePath(),
tr("Agglomerate files (*.agl]);;All files (*.*)"));
if (!filename.isEmpty())
ui->pdb_lineEdit_agl->setText(filename);
}
void MainWindow::on_pdb_pushButton_output_clicked()
{
QString filename = QFileDialog::getSaveFileName(
this,
tr("Save PDB file as..."),
QDir(ui->pdb_lineEdit_workDir->text()).absolutePath(),
tr("PDB files (*.pdb)"));
if (!filename.isEmpty())
ui->pdb_lineEdit_output->setText(filename);
}
void MainWindow::on_pdb_pushButton_log_clicked()
{
QString filename = QFileDialog::getSaveFileName(
this,
tr("Save log file as..."),
QDir(ui->pdb_lineEdit_workDir->text()).absolutePath(),
tr("Log files (*.log)"));
if (!filename.isEmpty())
ui->pdb_lineEdit_log->setText(filename);
}
// clear actions
void MainWindow::on_trj_pushButton_clear_clicked()
{
clear_items->clear_trj();
}
void MainWindow::on_statgen_pushButton_clear_clicked()
{
clear_items->clear_statgen();
}
void MainWindow::on_envir_pushButton_clear_clicked()
{
clear_items->clear_envir();
}
void MainWindow::on_radf_pushButton_clear_clicked()
{
clear_items->clear_radf();
}
void MainWindow::on_pdb_pushButton_clear_clicked()
{
clear_items->clear_pdb();
}
// set interaction (statgen)
void MainWindow::update_interaction()
{
int num_inter = 0;
if (ui->statgen_checkBox_atoms1->checkState() == 2)
num_inter++;
if (ui->statgen_checkBox_atoms2->checkState() == 2)
num_inter++;
if (ui->statgen_checkBox_atoms3->checkState() == 2)
num_inter++;
ui->statgen_comboBox_int->clear();
ui->statgen_comboBox_int->addItem("0-0");
if (num_inter >= 1)
{
ui->statgen_comboBox_int->addItem("0-1");
ui->statgen_comboBox_int->addItem("1-1");
}
if (num_inter >= 2)
{
ui->statgen_comboBox_int->addItem("0-2");
ui->statgen_comboBox_int->addItem("1-2");
ui->statgen_comboBox_int->addItem("2-2");
}
if (num_inter >= 3)
{
ui->statgen_comboBox_int->addItem("0-3");
ui->statgen_comboBox_int->addItem("1-3");
ui->statgen_comboBox_int->addItem("2-3");
ui->statgen_comboBox_int->addItem("3-3");
}
for (int i=0; i<10; i++)
statgen_crit[i] = 0.0;
}
void MainWindow::on_statgen_comboBox_int_currentIndexChanged(int index)
{
ui->statgen_doubleSpinBox_int->setValue(statgen_crit[index]);
}
void MainWindow::on_stagen_pushButton_intSave_clicked()
{
int index;
index = ui->statgen_comboBox_int->currentIndex();
statgen_crit[index] = ui->statgen_doubleSpinBox_int->value();
}
void MainWindow::on_statgen_pushButton_intAdd_clicked()
{
QString interaction;
QString crit;
int num_inter = ui->statgen_comboBox_int->count();
for (int i=0; i<num_inter; i++)
{
interaction.append(ui->statgen_comboBox_int->itemText(i));
interaction.append(QString(":"));
crit.setNum(statgen_crit[i], 'f', 3);
interaction.append(crit);
interaction.append(QString(","));
}
interaction.remove(interaction.count()-1, 1);
ui->statgen_listWidget_int->addItem(interaction);
ui->statgen_doubleSpinBox_int->setValue(0.0);
for (int i=0; i<10; i++)
statgen_crit[i] = 0.0;
}
void MainWindow::on_stagen_pushButton_intRem_clicked()
{
if (int curIndex = ui->statgen_listWidget_int->currentRow() > -1)
delete ui->statgen_listWidget_int->item(curIndex-1);
}
// start signals
void MainWindow::on_trj_pushButton_start_clicked()
{
start_events->start_trj(mm_trj_path);
}
void MainWindow::on_statgen_pushButton_start_clicked()
{
start_events->start_statgen(mm_statgen_path);
}

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#ifndef MAINWINDOW_H
#define MAINWINDOW_H
#include <QMainWindow>
class Clear_items;
class Start_events;
namespace Ui {
class MainWindow;
}
class MainWindow : public QMainWindow
{
Q_OBJECT
public:
explicit MainWindow(QWidget *parent = 0);
~MainWindow();
QString language;
private slots:
// enable/disable signals
void on_trj_checkBox_log_stateChanged (int arg1);
void on_statgen_checkBox_depth_stateChanged (int arg1);
void on_statgen_checkBox_log_stateChanged (int arg1);
void on_statgen_checkBox_atoms1_stateChanged(int arg1);
void on_statgen_checkBox_atoms2_stateChanged(int arg1);
void on_statgen_checkBox_atoms3_stateChanged(int arg1);
void on_envir_checkBox_log_stateChanged(int arg1);
void on_radf_comboBox_atom_currentIndexChanged(int index);
void on_radf_checkBox_ang_stateChanged(int arg1);
void on_radf_checkBox_log_stateChanged(int arg1);
void on_pdb_comboBox_mode_currentIndexChanged(int index);
void on_pdb_checkBox_log_stateChanged(int arg1);
// select directory signals
void on_trj_pushButton_workDir_clicked();
void on_trj_pushButton_input_clicked();
void on_trj_pushButton_atoms_clicked();
void on_trj_pushButton_log_clicked();
void on_statgen_pushButton_workDir_clicked();
void on_statgen_pushButton_output_clicked();
void on_statgen_pushButton_log_clicked();
void on_envir_pushButton_workDir_clicked();
void on_envir_pushButton_input_clicked();
void on_envir_pushButton_output_clicked();
void on_envir_pushButton_log_clicked();
void on_radf_pushButton_workDir_clicked();
void on_radf_pushButton_output_clicked();
void on_radf_pushButton_log_clicked();
void on_pdb_pushButton_workDir_clicked();
void on_pdb_pushButton_input_clicked();
void on_pdb_pushButton_agl_clicked();
void on_pdb_pushButton_output_clicked();
void on_pdb_pushButton_log_clicked();
// clear signals
void on_trj_pushButton_clear_clicked();
void on_statgen_pushButton_clear_clicked();
void on_envir_pushButton_clear_clicked();
void on_radf_pushButton_clear_clicked();
void on_pdb_pushButton_clear_clicked();
// interaction (statgen)
void on_statgen_comboBox_int_currentIndexChanged(int index);
void on_stagen_pushButton_intSave_clicked();
void on_statgen_pushButton_intAdd_clicked();
void on_stagen_pushButton_intRem_clicked();
// start events
void on_trj_pushButton_start_clicked();
void on_statgen_pushButton_start_clicked();
private:
Ui::MainWindow *ui;
void update_interaction();
float *statgen_crit;
QString mm_agl_path;
QString mm_envir_path;
QString mm_radf_path;
QString mm_statgen_path;
QString mm_trj_path;
QString mm_trj2pdb_path;
Clear_items *clear_items;
friend class Clear_items;
Start_events *start_events;
friend class Start_events;
};
#endif /* MAINWINDOW_H */

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mathmech/mathmech.pro Normal file
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######################################################################
# Automatically generated by qmake (2.01a) ?? ??? 5 17:39:40 2013
######################################################################
TEMPLATE = app
TARGET =
DEPENDPATH += .
INCLUDEPATH += .
# Input
HEADERS += mainwindow.h \
errorwindow.h \
clear_items.h \
start_events.h
FORMS += mainwindow.ui \
errorwindow.ui
SOURCES += main.cpp mainwindow.cpp \
errorwindow.cpp \
clear_items.cpp \
start_events.cpp

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mathmech/mathmech.pro.user Normal file
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<?xml version="1.0" encoding="UTF-8"?>
<!DOCTYPE QtCreatorProject>
<!-- Written by QtCreator 2.8.0, 2013-08-07T23:29:43. -->
<qtcreator>
<data>
<variable>ProjectExplorer.Project.ActiveTarget</variable>
<value type="int">0</value>
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<value type="bool" key="EditorConfiguration.CamelCaseNavigation">true</value>
<valuemap type="QVariantMap" key="EditorConfiguration.CodeStyle.0">
<value type="QString" key="language">Cpp</value>
<valuemap type="QVariantMap" key="value">
<value type="QString" key="CurrentPreferences">CppGlobal</value>
</valuemap>
</valuemap>
<valuemap type="QVariantMap" key="EditorConfiguration.CodeStyle.1">
<value type="QString" key="language">QmlJS</value>
<valuemap type="QVariantMap" key="value">
<value type="QString" key="CurrentPreferences">QmlJSGlobal</value>
</valuemap>
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<value type="int" key="EditorConfiguration.CodeStyle.Count">2</value>
<value type="QByteArray" key="EditorConfiguration.Codec">UTF-8</value>
<value type="bool" key="EditorConfiguration.ConstrainTooltips">false</value>
<value type="int" key="EditorConfiguration.IndentSize">4</value>
<value type="bool" key="EditorConfiguration.KeyboardTooltips">false</value>
<value type="bool" key="EditorConfiguration.MouseNavigation">true</value>
<value type="int" key="EditorConfiguration.PaddingMode">1</value>
<value type="bool" key="EditorConfiguration.ScrollWheelZooming">true</value>
<value type="int" key="EditorConfiguration.SmartBackspaceBehavior">0</value>
<value type="bool" key="EditorConfiguration.SpacesForTabs">true</value>
<value type="int" key="EditorConfiguration.TabKeyBehavior">0</value>
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80
mathmech/moc_clear_items.cpp Normal file
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/****************************************************************************
** Meta object code from reading C++ file 'clear_items.h'
**
** Created by: The Qt Meta Object Compiler version 63 (Qt 4.8.5)
**
** WARNING! All changes made in this file will be lost!
*****************************************************************************/
#include "clear_items.h"
#if !defined(Q_MOC_OUTPUT_REVISION)
#error "The header file 'clear_items.h' doesn't include <QObject>."
#elif Q_MOC_OUTPUT_REVISION != 63
#error "This file was generated using the moc from 4.8.5. It"
#error "cannot be used with the include files from this version of Qt."
#error "(The moc has changed too much.)"
#endif
QT_BEGIN_MOC_NAMESPACE
static const uint qt_meta_data_Clear_items[] = {
// content:
6, // revision
0, // classname
0, 0, // classinfo
0, 0, // methods
0, 0, // properties
0, 0, // enums/sets
0, 0, // constructors
0, // flags
0, // signalCount
0 // eod
};
static const char qt_meta_stringdata_Clear_items[] = {
"Clear_items\0"
};
void Clear_items::qt_static_metacall(QObject *_o, QMetaObject::Call _c, int _id, void **_a)
{
Q_UNUSED(_o);
Q_UNUSED(_id);
Q_UNUSED(_c);
Q_UNUSED(_a);
}
const QMetaObjectExtraData Clear_items::staticMetaObjectExtraData = {
0, qt_static_metacall
};
const QMetaObject Clear_items::staticMetaObject = {
{ &QWidget::staticMetaObject, qt_meta_stringdata_Clear_items,
qt_meta_data_Clear_items, &staticMetaObjectExtraData }
};
#ifdef Q_NO_DATA_RELOCATION
const QMetaObject &Clear_items::getStaticMetaObject() { return staticMetaObject; }
#endif //Q_NO_DATA_RELOCATION
const QMetaObject *Clear_items::metaObject() const
{
return QObject::d_ptr->metaObject ? QObject::d_ptr->metaObject : &staticMetaObject;
}
void *Clear_items::qt_metacast(const char *_clname)
{
if (!_clname) return 0;
if (!strcmp(_clname, qt_meta_stringdata_Clear_items))
return static_cast<void*>(const_cast< Clear_items*>(this));
return QWidget::qt_metacast(_clname);
}
int Clear_items::qt_metacall(QMetaObject::Call _c, int _id, void **_a)
{
_id = QWidget::qt_metacall(_c, _id, _a);
if (_id < 0)
return _id;
return _id;
}
QT_END_MOC_NAMESPACE

80
mathmech/moc_errorwindow.cpp Normal file
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@ -0,0 +1,80 @@
/****************************************************************************
** Meta object code from reading C++ file 'errorwindow.h'
**
** Created by: The Qt Meta Object Compiler version 63 (Qt 4.8.5)
**
** WARNING! All changes made in this file will be lost!
*****************************************************************************/
#include "errorwindow.h"
#if !defined(Q_MOC_OUTPUT_REVISION)
#error "The header file 'errorwindow.h' doesn't include <QObject>."
#elif Q_MOC_OUTPUT_REVISION != 63
#error "This file was generated using the moc from 4.8.5. It"
#error "cannot be used with the include files from this version of Qt."
#error "(The moc has changed too much.)"
#endif
QT_BEGIN_MOC_NAMESPACE
static const uint qt_meta_data_ErrorWindow[] = {
// content:
6, // revision
0, // classname
0, 0, // classinfo
0, 0, // methods
0, 0, // properties
0, 0, // enums/sets
0, 0, // constructors
0, // flags
0, // signalCount
0 // eod
};
static const char qt_meta_stringdata_ErrorWindow[] = {
"ErrorWindow\0"
};
void ErrorWindow::qt_static_metacall(QObject *_o, QMetaObject::Call _c, int _id, void **_a)
{
Q_UNUSED(_o);
Q_UNUSED(_id);
Q_UNUSED(_c);
Q_UNUSED(_a);
}
const QMetaObjectExtraData ErrorWindow::staticMetaObjectExtraData = {
0, qt_static_metacall
};
const QMetaObject ErrorWindow::staticMetaObject = {
{ &QMainWindow::staticMetaObject, qt_meta_stringdata_ErrorWindow,
qt_meta_data_ErrorWindow, &staticMetaObjectExtraData }
};
#ifdef Q_NO_DATA_RELOCATION
const QMetaObject &ErrorWindow::getStaticMetaObject() { return staticMetaObject; }
#endif //Q_NO_DATA_RELOCATION
const QMetaObject *ErrorWindow::metaObject() const
{
return QObject::d_ptr->metaObject ? QObject::d_ptr->metaObject : &staticMetaObject;
}
void *ErrorWindow::qt_metacast(const char *_clname)
{
if (!_clname) return 0;
if (!strcmp(_clname, qt_meta_stringdata_ErrorWindow))
return static_cast<void*>(const_cast< ErrorWindow*>(this));
return QMainWindow::qt_metacast(_clname);
}
int ErrorWindow::qt_metacall(QMetaObject::Call _c, int _id, void **_a)
{
_id = QMainWindow::qt_metacall(_c, _id, _a);
if (_id < 0)
return _id;
return _id;
}
QT_END_MOC_NAMESPACE

215
mathmech/moc_mainwindow.cpp Normal file
View File

@ -0,0 +1,215 @@
/****************************************************************************
** Meta object code from reading C++ file 'mainwindow.h'
**
** Created by: The Qt Meta Object Compiler version 63 (Qt 4.8.5)
**
** WARNING! All changes made in this file will be lost!
*****************************************************************************/
#include "mainwindow.h"
#if !defined(Q_MOC_OUTPUT_REVISION)
#error "The header file 'mainwindow.h' doesn't include <QObject>."
#elif Q_MOC_OUTPUT_REVISION != 63
#error "This file was generated using the moc from 4.8.5. It"
#error "cannot be used with the include files from this version of Qt."
#error "(The moc has changed too much.)"
#endif
QT_BEGIN_MOC_NAMESPACE
static const uint qt_meta_data_MainWindow[] = {
// content:
6, // revision
0, // classname
0, 0, // classinfo
42, 14, // methods
0, 0, // properties
0, 0, // enums/sets
0, 0, // constructors
0, // flags
0, // signalCount
// slots: signature, parameters, type, tag, flags
17, 12, 11, 11, 0x08,
55, 12, 11, 11, 0x08,
99, 12, 11, 11, 0x08,
141, 12, 11, 11, 0x08,
186, 12, 11, 11, 0x08,
231, 12, 11, 11, 0x08,
276, 12, 11, 11, 0x08,
322, 316, 11, 11, 0x08,
369, 12, 11, 11, 0x08,
408, 12, 11, 11, 0x08,
447, 316, 11, 11, 0x08,
493, 12, 11, 11, 0x08,
531, 11, 11, 11, 0x08,
567, 11, 11, 11, 0x08,
601, 11, 11, 11, 0x08,
635, 11, 11, 11, 0x08,
667, 11, 11, 11, 0x08,
707, 11, 11, 11, 0x08,
746, 11, 11, 11, 0x08,
782, 11, 11, 11, 0x08,
820, 11, 11, 11, 0x08,
856, 11, 11, 11, 0x08,
893, 11, 11, 11, 0x08,
927, 11, 11, 11, 0x08,
964, 11, 11, 11, 0x08,
1000, 11, 11, 11, 0x08,
1033, 11, 11, 11, 0x08,
1069, 11, 11, 11, 0x08,
1103, 11, 11, 11, 0x08,
1135, 11, 11, 11, 0x08,
1170, 11, 11, 11, 0x08,
1202, 11, 11, 11, 0x08,
1236, 11, 11, 11, 0x08,
1274, 11, 11, 11, 0x08,
1310, 11, 11, 11, 0x08,
1345, 11, 11, 11, 0x08,
1379, 316, 11, 11, 0x08,
1428, 11, 11, 11, 0x08,
1467, 11, 11, 11, 0x08,
1506, 11, 11, 11, 0x08,
1544, 11, 11, 11, 0x08,
1578, 11, 11, 11, 0x08,
0 // eod
};
static const char qt_meta_stringdata_MainWindow[] = {
"MainWindow\0\0arg1\0on_trj_checkBox_log_stateChanged(int)\0"
"on_statgen_checkBox_depth_stateChanged(int)\0"
"on_statgen_checkBox_log_stateChanged(int)\0"
"on_statgen_checkBox_atoms1_stateChanged(int)\0"
"on_statgen_checkBox_atoms2_stateChanged(int)\0"
"on_statgen_checkBox_atoms3_stateChanged(int)\0"
"on_envir_checkBox_log_stateChanged(int)\0"
"index\0on_radf_comboBox_atom_currentIndexChanged(int)\0"
"on_radf_checkBox_ang_stateChanged(int)\0"
"on_radf_checkBox_log_stateChanged(int)\0"
"on_pdb_comboBox_mode_currentIndexChanged(int)\0"
"on_pdb_checkBox_log_stateChanged(int)\0"
"on_trj_pushButton_workDir_clicked()\0"
"on_trj_pushButton_input_clicked()\0"
"on_trj_pushButton_atoms_clicked()\0"
"on_trj_pushButton_log_clicked()\0"
"on_statgen_pushButton_workDir_clicked()\0"
"on_statgen_pushButton_output_clicked()\0"
"on_statgen_pushButton_log_clicked()\0"
"on_envir_pushButton_workDir_clicked()\0"
"on_envir_pushButton_input_clicked()\0"
"on_envir_pushButton_output_clicked()\0"
"on_envir_pushButton_log_clicked()\0"
"on_radf_pushButton_workDir_clicked()\0"
"on_radf_pushButton_output_clicked()\0"
"on_radf_pushButton_log_clicked()\0"
"on_pdb_pushButton_workDir_clicked()\0"
"on_pdb_pushButton_input_clicked()\0"
"on_pdb_pushButton_agl_clicked()\0"
"on_pdb_pushButton_output_clicked()\0"
"on_pdb_pushButton_log_clicked()\0"
"on_trj_pushButton_clear_clicked()\0"
"on_statgen_pushButton_clear_clicked()\0"
"on_envir_pushButton_clear_clicked()\0"
"on_radf_pushButton_clear_clicked()\0"
"on_pdb_pushButton_clear_clicked()\0"
"on_statgen_comboBox_int_currentIndexChanged(int)\0"
"on_stagen_pushButton_intSave_clicked()\0"
"on_statgen_pushButton_intAdd_clicked()\0"
"on_stagen_pushButton_intRem_clicked()\0"
"on_trj_pushButton_start_clicked()\0"
"on_statgen_pushButton_start_clicked()\0"
};
void MainWindow::qt_static_metacall(QObject *_o, QMetaObject::Call _c, int _id, void **_a)
{
if (_c == QMetaObject::InvokeMetaMethod) {
Q_ASSERT(staticMetaObject.cast(_o));
MainWindow *_t = static_cast<MainWindow *>(_o);
switch (_id) {
case 0: _t->on_trj_checkBox_log_stateChanged((*reinterpret_cast< int(*)>(_a[1]))); break;
case 1: _t->on_statgen_checkBox_depth_stateChanged((*reinterpret_cast< int(*)>(_a[1]))); break;
case 2: _t->on_statgen_checkBox_log_stateChanged((*reinterpret_cast< int(*)>(_a[1]))); break;
case 3: _t->on_statgen_checkBox_atoms1_stateChanged((*reinterpret_cast< int(*)>(_a[1]))); break;
case 4: _t->on_statgen_checkBox_atoms2_stateChanged((*reinterpret_cast< int(*)>(_a[1]))); break;
case 5: _t->on_statgen_checkBox_atoms3_stateChanged((*reinterpret_cast< int(*)>(_a[1]))); break;
case 6: _t->on_envir_checkBox_log_stateChanged((*reinterpret_cast< int(*)>(_a[1]))); break;
case 7: _t->on_radf_comboBox_atom_currentIndexChanged((*reinterpret_cast< int(*)>(_a[1]))); break;
case 8: _t->on_radf_checkBox_ang_stateChanged((*reinterpret_cast< int(*)>(_a[1]))); break;
case 9: _t->on_radf_checkBox_log_stateChanged((*reinterpret_cast< int(*)>(_a[1]))); break;
case 10: _t->on_pdb_comboBox_mode_currentIndexChanged((*reinterpret_cast< int(*)>(_a[1]))); break;
case 11: _t->on_pdb_checkBox_log_stateChanged((*reinterpret_cast< int(*)>(_a[1]))); break;
case 12: _t->on_trj_pushButton_workDir_clicked(); break;
case 13: _t->on_trj_pushButton_input_clicked(); break;
case 14: _t->on_trj_pushButton_atoms_clicked(); break;
case 15: _t->on_trj_pushButton_log_clicked(); break;
case 16: _t->on_statgen_pushButton_workDir_clicked(); break;
case 17: _t->on_statgen_pushButton_output_clicked(); break;
case 18: _t->on_statgen_pushButton_log_clicked(); break;
case 19: _t->on_envir_pushButton_workDir_clicked(); break;
case 20: _t->on_envir_pushButton_input_clicked(); break;
case 21: _t->on_envir_pushButton_output_clicked(); break;
case 22: _t->on_envir_pushButton_log_clicked(); break;
case 23: _t->on_radf_pushButton_workDir_clicked(); break;
case 24: _t->on_radf_pushButton_output_clicked(); break;
case 25: _t->on_radf_pushButton_log_clicked(); break;
case 26: _t->on_pdb_pushButton_workDir_clicked(); break;
case 27: _t->on_pdb_pushButton_input_clicked(); break;
case 28: _t->on_pdb_pushButton_agl_clicked(); break;
case 29: _t->on_pdb_pushButton_output_clicked(); break;
case 30: _t->on_pdb_pushButton_log_clicked(); break;
case 31: _t->on_trj_pushButton_clear_clicked(); break;
case 32: _t->on_statgen_pushButton_clear_clicked(); break;
case 33: _t->on_envir_pushButton_clear_clicked(); break;
case 34: _t->on_radf_pushButton_clear_clicked(); break;
case 35: _t->on_pdb_pushButton_clear_clicked(); break;
case 36: _t->on_statgen_comboBox_int_currentIndexChanged((*reinterpret_cast< int(*)>(_a[1]))); break;
case 37: _t->on_stagen_pushButton_intSave_clicked(); break;
case 38: _t->on_statgen_pushButton_intAdd_clicked(); break;
case 39: _t->on_stagen_pushButton_intRem_clicked(); break;
case 40: _t->on_trj_pushButton_start_clicked(); break;
case 41: _t->on_statgen_pushButton_start_clicked(); break;
default: ;
}
}
}
const QMetaObjectExtraData MainWindow::staticMetaObjectExtraData = {
0, qt_static_metacall
};
const QMetaObject MainWindow::staticMetaObject = {
{ &QMainWindow::staticMetaObject, qt_meta_stringdata_MainWindow,
qt_meta_data_MainWindow, &staticMetaObjectExtraData }
};
#ifdef Q_NO_DATA_RELOCATION
const QMetaObject &MainWindow::getStaticMetaObject() { return staticMetaObject; }
#endif //Q_NO_DATA_RELOCATION
const QMetaObject *MainWindow::metaObject() const
{
return QObject::d_ptr->metaObject ? QObject::d_ptr->metaObject : &staticMetaObject;
}
void *MainWindow::qt_metacast(const char *_clname)
{
if (!_clname) return 0;
if (!strcmp(_clname, qt_meta_stringdata_MainWindow))
return static_cast<void*>(const_cast< MainWindow*>(this));
return QMainWindow::qt_metacast(_clname);
}
int MainWindow::qt_metacall(QMetaObject::Call _c, int _id, void **_a)
{
_id = QMainWindow::qt_metacall(_c, _id, _a);
if (_id < 0)
return _id;
if (_c == QMetaObject::InvokeMetaMethod) {
if (_id < 42)
qt_static_metacall(this, _c, _id, _a);
_id -= 42;
}
return _id;
}
QT_END_MOC_NAMESPACE

80
mathmech/moc_start_events.cpp Normal file
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@ -0,0 +1,80 @@
/****************************************************************************
** Meta object code from reading C++ file 'start_events.h'
**
** Created by: The Qt Meta Object Compiler version 63 (Qt 4.8.5)
**
** WARNING! All changes made in this file will be lost!
*****************************************************************************/
#include "start_events.h"
#if !defined(Q_MOC_OUTPUT_REVISION)
#error "The header file 'start_events.h' doesn't include <QObject>."
#elif Q_MOC_OUTPUT_REVISION != 63
#error "This file was generated using the moc from 4.8.5. It"
#error "cannot be used with the include files from this version of Qt."
#error "(The moc has changed too much.)"
#endif
QT_BEGIN_MOC_NAMESPACE
static const uint qt_meta_data_Start_events[] = {
// content:
6, // revision
0, // classname
0, 0, // classinfo
0, 0, // methods
0, 0, // properties
0, 0, // enums/sets
0, 0, // constructors
0, // flags
0, // signalCount
0 // eod
};
static const char qt_meta_stringdata_Start_events[] = {
"Start_events\0"
};
void Start_events::qt_static_metacall(QObject *_o, QMetaObject::Call _c, int _id, void **_a)
{
Q_UNUSED(_o);
Q_UNUSED(_id);
Q_UNUSED(_c);
Q_UNUSED(_a);
}
const QMetaObjectExtraData Start_events::staticMetaObjectExtraData = {
0, qt_static_metacall
};
const QMetaObject Start_events::staticMetaObject = {
{ &QWidget::staticMetaObject, qt_meta_stringdata_Start_events,
qt_meta_data_Start_events, &staticMetaObjectExtraData }
};
#ifdef Q_NO_DATA_RELOCATION
const QMetaObject &Start_events::getStaticMetaObject() { return staticMetaObject; }
#endif //Q_NO_DATA_RELOCATION
const QMetaObject *Start_events::metaObject() const
{
return QObject::d_ptr->metaObject ? QObject::d_ptr->metaObject : &staticMetaObject;
}
void *Start_events::qt_metacast(const char *_clname)
{
if (!_clname) return 0;
if (!strcmp(_clname, qt_meta_stringdata_Start_events))
return static_cast<void*>(const_cast< Start_events*>(this));
return QWidget::qt_metacast(_clname);
}
int Start_events::qt_metacall(QMetaObject::Call _c, int _id, void **_a)
{
_id = QWidget::qt_metacall(_c, _id, _a);
if (_id < 0)
return _id;
return _id;
}
QT_END_MOC_NAMESPACE

296
mathmech/start_events.cpp Normal file
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@ -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;
}

28
mathmech/start_events.h Normal file
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@ -0,0 +1,28 @@
#ifndef START_EVENTS_H
#define START_EVENTS_H
#include <QWidget>
class MainWindow;
class ErrorWindow;
class Start_events : public QWidget
{
Q_OBJECT
public:
explicit Start_events(MainWindow *wid = 0);
void start_trj(QString mm_trj_path);
void start_statgen(QString mm_statgen_path);
signals:
public slots:
private slots:
private:
MainWindow *parent;
ErrorWindow *errorwin;
};
#endif /* START_EVENTS_H */

112
mathmech/ui_errorwindow.h Normal file
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@ -0,0 +1,112 @@
/********************************************************************************
** Form generated from reading UI file 'errorwindow.ui'
**
** Created by: Qt User Interface Compiler version 4.8.5
**
** WARNING! All changes made in this file will be lost when recompiling UI file!
********************************************************************************/
#ifndef UI_ERRORWINDOW_H
#define UI_ERRORWINDOW_H
#include <QtCore/QVariant>
#include <QtGui/QAction>
#include <QtGui/QApplication>
#include <QtGui/QButtonGroup>
#include <QtGui/QHBoxLayout>
#include <QtGui/QHeaderView>
#include <QtGui/QLabel>
#include <QtGui/QMainWindow>
#include <QtGui/QPushButton>
#include <QtGui/QSpacerItem>
#include <QtGui/QVBoxLayout>
#include <QtGui/QWidget>
QT_BEGIN_NAMESPACE
class Ui_ErrorWindow
{
public:
QWidget *centralwidget;
QVBoxLayout *verticalLayout;
QSpacerItem *verticalSpacer_2;
QHBoxLayout *horizontalLayout_3;
QLabel *label;
QSpacerItem *verticalSpacer;
QHBoxLayout *horizontalLayout;
QSpacerItem *horizontalSpacer;
QPushButton *pushButton;
QSpacerItem *horizontalSpacer_2;
void setupUi(QMainWindow *ErrorWindow)
{
if (ErrorWindow->objectName().isEmpty())
ErrorWindow->setObjectName(QString::fromUtf8("ErrorWindow"));
ErrorWindow->resize(287, 101);
centralwidget = new QWidget(ErrorWindow);
centralwidget->setObjectName(QString::fromUtf8("centralwidget"));
verticalLayout = new QVBoxLayout(centralwidget);
verticalLayout->setObjectName(QString::fromUtf8("verticalLayout"));
verticalSpacer_2 = new QSpacerItem(20, 10, QSizePolicy::Minimum, QSizePolicy::Expanding);
verticalLayout->addItem(verticalSpacer_2);
horizontalLayout_3 = new QHBoxLayout();
horizontalLayout_3->setObjectName(QString::fromUtf8("horizontalLayout_3"));
label = new QLabel(centralwidget);
label->setObjectName(QString::fromUtf8("label"));
label->setMinimumSize(QSize(0, 30));
label->setAlignment(Qt::AlignCenter);
horizontalLayout_3->addWidget(label);
verticalLayout->addLayout(horizontalLayout_3);
verticalSpacer = new QSpacerItem(20, 10, QSizePolicy::Minimum, QSizePolicy::Expanding);
verticalLayout->addItem(verticalSpacer);
horizontalLayout = new QHBoxLayout();
horizontalLayout->setObjectName(QString::fromUtf8("horizontalLayout"));
horizontalSpacer = new QSpacerItem(40, 20, QSizePolicy::Expanding, QSizePolicy::Minimum);
horizontalLayout->addItem(horizontalSpacer);
pushButton = new QPushButton(centralwidget);
pushButton->setObjectName(QString::fromUtf8("pushButton"));
pushButton->setMinimumSize(QSize(80, 23));
horizontalLayout->addWidget(pushButton);
horizontalSpacer_2 = new QSpacerItem(40, 20, QSizePolicy::Expanding, QSizePolicy::Minimum);
horizontalLayout->addItem(horizontalSpacer_2);
verticalLayout->addLayout(horizontalLayout);
ErrorWindow->setCentralWidget(centralwidget);
retranslateUi(ErrorWindow);
QObject::connect(pushButton, SIGNAL(clicked()), ErrorWindow, SLOT(close()));
QMetaObject::connectSlotsByName(ErrorWindow);
} // setupUi
void retranslateUi(QMainWindow *ErrorWindow)
{
ErrorWindow->setWindowTitle(QApplication::translate("ErrorWindow", "Error", 0, QApplication::UnicodeUTF8));
label->setText(QApplication::translate("ErrorWindow", "Error text", 0, QApplication::UnicodeUTF8));
pushButton->setText(QApplication::translate("ErrorWindow", "Ok", 0, QApplication::UnicodeUTF8));
} // retranslateUi
};
namespace Ui {
class ErrorWindow: public Ui_ErrorWindow {};
} // namespace Ui
QT_END_NAMESPACE
#endif // UI_ERRORWINDOW_H

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mathmech/ui_mainwindow.h Normal file
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2
mm_trj/src/main.c
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@ -183,7 +183,7 @@ int main(int argc, char *argv[])
strcpy (output, argv[i+1]); strcpy (output, argv[i+1]);
i++; i++;
} }
else if ((argv[i][0] == '-') && (argv[i][1] == 't') && (argv[i][1] == 't') && (argv[i][2] == '\0')) else if ((argv[i][0] == '-') && (argv[i][1] == 't') && (argv[i][2] == 't') && (argv[i][3] == '\0'))
// number of atom types // number of atom types
{ {
sscanf (argv[i+1], "%i", &total_types); sscanf (argv[i+1], "%i", &total_types);