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This commit is contained in:
arcan1s
2013-08-08 01:41:57 +04:00
parent 3e5dc1ab07
commit ea28d7e693
18 changed files with 335 additions and 2903 deletions
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BIN
mathmech/bin/mm_radf
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2
mathmech/clear_items.h
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@ -20,6 +20,8 @@ signals:
public slots: public slots:
private slots:
private: private:
MainWindow *parent; MainWindow *parent;
}; };

85
mathmech/errorwindow.cpp
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@ -13,50 +13,53 @@ ErrorWindow::~ErrorWindow()
delete ui; delete ui;
} }
void ErrorWindow::set_message(QString language, int mess) void ErrorWindow::set_message(int mess)
{ {
QString message; QString message;
if (language == QString("eng")) switch(mess)
{ {
switch(mess) case 0:
{ message = QApplication::translate("ErrorWindow", "Work directory does not exists");
case 0: break;
message = QString("Work directory does not exists"); case 1:
break; message = QApplication::translate("ErrorWindow", "Input file does not exists");
case 1: break;
message = QString("Input file does not exists"); case 2:
break; message = QApplication::translate("ErrorWindow", "Atoms in plane must be different");
case 2: break;
message = QString("Number of steps is not set"); case 3:
break; message = QApplication::translate("ErrorWindow", "Atom types file does not exists");
case 3: break;
message = QString("Atom types file does not exists"); case 4:
break; message = QApplication::translate("ErrorWindow", "Output file is not set");
case 4: break;
message = QString("Output file is not set"); case 5:
break;
case 5: break;
message = QString("Number of total types is not set"); case 6:
break; message = QApplication::translate("ErrorWindow", "Log file is not set");
case 6: break;
message = QString("Log file is not set"); case 7:
break; message = QApplication::translate("ErrorWindow", "Component is not found");
case 7: break;
message = QString("Component is not found"); case 8:
break;
case 8: break;
message = QString("Cell size is not set"); case 9:
break;
case 9: break;
message = QString("Atom types are not set"); case 10:
break; message = QApplication::translate("ErrorWindow", "Interactions are not set");
case 10: break;
message = QString ("Interactions are not set"); case 11:
break;
case 11: break;
message = QString ("Depth is not set"); case 12:
break;
} break;
case 13:
break;
} }
ui->label->setText(message); ui->label->setText(message);

2
mathmech/errorwindow.h
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@ -14,7 +14,7 @@ class ErrorWindow : public QMainWindow
public: public:
explicit ErrorWindow(QWidget *parent = 0); explicit ErrorWindow(QWidget *parent = 0);
~ErrorWindow(); ~ErrorWindow();
void set_message(QString language, int mess); void set_message(int mess);
private: private:
Ui::ErrorWindow *ui; Ui::ErrorWindow *ui;

31
mathmech/mainwindow.cpp
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@ -18,13 +18,13 @@ MainWindow::MainWindow(QWidget *parent) :
ui->statusBar->showMessage(QString("Ready")); ui->statusBar->showMessage(QString("Ready"));
// TODO: read config // TODO: read config
language = QString("eng"); // language = QString("eng");
mm_agl_path = QString("/home/arcanis/mathmech/bin/mm_agl"); mm_agl_path = QString("/home/arcanis/Documents/github/moldyn/mathmech/bin/mm_agl");
mm_envir_path = QString("/home/arcanis/mathmech/bin/mm_envir"); mm_envir_path = QString("/home/arcanis/Documents/github/moldyn/mathmech/bin/mm_envir");
mm_radf_path = QString("/home/arcanis/mathmech/bin/mm_radf"); mm_radf_path = QString("/home/arcanis/Documents/github/moldyn/mathmech/bin/mm_radf");
mm_statgen_path = QString("/home/arcanis/mathmech/bin/mm_statgen"); mm_statgen_path = QString("/home/arcanis/Documents/github/moldyn/mathmech/bin/mm_statgen");
mm_trj_path = QString("/home/arcanis/mathmech/bin/mm_trj"); mm_trj_path = QString("/home/arcanis/Documents/github/moldyn/mathmech/bin/mm_trj");
mm_trj2pdb_path = QString("/home/arcanis/mathmech/bin/mm_trj2pdb"); mm_trj2pdb_path = QString("/home/arcanis/Documents/github/moldyn/bin/mm_trj2pdb");
} }
MainWindow::~MainWindow() MainWindow::~MainWindow()
@ -513,6 +513,13 @@ void MainWindow::on_stagen_pushButton_intSave_clicked()
statgen_crit[index] = ui->statgen_doubleSpinBox_int->value(); statgen_crit[index] = ui->statgen_doubleSpinBox_int->value();
} }
void MainWindow::on_statgen_doubleSpinBox_int_editingFinished()
{
int index;
index = ui->statgen_comboBox_int->currentIndex();
statgen_crit[index] = ui->statgen_doubleSpinBox_int->value();
}
void MainWindow::on_statgen_pushButton_intAdd_clicked() void MainWindow::on_statgen_pushButton_intAdd_clicked()
{ {
QString interaction; QString interaction;
@ -550,3 +557,13 @@ void MainWindow::on_statgen_pushButton_start_clicked()
{ {
start_events->start_statgen(mm_statgen_path); start_events->start_statgen(mm_statgen_path);
} }
void MainWindow::on_envir_pushButton_start_clicked()
{
start_events->stat_envir(mm_envir_path);
}
void MainWindow::on_radf_pushButton_start_clicked()
{
start_events->stat_radf(mm_radf_path);
}

4
mathmech/mainwindow.h
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@ -17,7 +17,6 @@ class MainWindow : public QMainWindow
public: public:
explicit MainWindow(QWidget *parent = 0); explicit MainWindow(QWidget *parent = 0);
~MainWindow(); ~MainWindow();
QString language;
private slots: private slots:
// enable/disable signals // enable/disable signals
@ -62,11 +61,14 @@ private slots:
// interaction (statgen) // interaction (statgen)
void on_statgen_comboBox_int_currentIndexChanged(int index); void on_statgen_comboBox_int_currentIndexChanged(int index);
void on_stagen_pushButton_intSave_clicked(); void on_stagen_pushButton_intSave_clicked();
void on_statgen_doubleSpinBox_int_editingFinished();
void on_statgen_pushButton_intAdd_clicked(); void on_statgen_pushButton_intAdd_clicked();
void on_stagen_pushButton_intRem_clicked(); void on_stagen_pushButton_intRem_clicked();
// start events // start events
void on_trj_pushButton_start_clicked(); void on_trj_pushButton_start_clicked();
void on_statgen_pushButton_start_clicked(); void on_statgen_pushButton_start_clicked();
void on_envir_pushButton_start_clicked();
void on_radf_pushButton_start_clicked();
private: private:
Ui::MainWindow *ui; Ui::MainWindow *ui;

2
mathmech/mainwindow.ui
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@ -18,7 +18,7 @@
<item row="0" column="1"> <item row="0" column="1">
<widget class="QTabWidget" name="tabWidget"> <widget class="QTabWidget" name="tabWidget">
<property name="currentIndex"> <property name="currentIndex">
<number>0</number> <number>3</number>
</property> </property>
<widget class="QWidget" name="trj"> <widget class="QWidget" name="trj">
<attribute name="title"> <attribute name="title">

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mathmech/mathmech
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4
mathmech/mathmech.pro.user
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@ -1,6 +1,6 @@
<?xml version="1.0" encoding="UTF-8"?> <?xml version="1.0" encoding="UTF-8"?>
<!DOCTYPE QtCreatorProject> <!DOCTYPE QtCreatorProject>
<!-- Written by QtCreator 2.8.0, 2013-08-07T23:29:43. --> <!-- Written by QtCreator 2.8.0, 2013-08-07T23:34:47. -->
<qtcreator> <qtcreator>
<data> <data>
<variable>ProjectExplorer.Project.ActiveTarget</variable> <variable>ProjectExplorer.Project.ActiveTarget</variable>
@ -226,7 +226,7 @@
<valuelist type="QVariantList" key="PE.EnvironmentAspect.Changes"/> <valuelist type="QVariantList" key="PE.EnvironmentAspect.Changes"/>
<value type="QString" key="ProjectExplorer.ProjectConfiguration.DefaultDisplayName">mathmech</value> <value type="QString" key="ProjectExplorer.ProjectConfiguration.DefaultDisplayName">mathmech</value>
<value type="QString" key="ProjectExplorer.ProjectConfiguration.DisplayName"></value> <value type="QString" key="ProjectExplorer.ProjectConfiguration.DisplayName"></value>
<value type="QString" key="ProjectExplorer.ProjectConfiguration.Id">Qt4ProjectManager.Qt4RunConfiguration:/home/arcanis/mathmech/mathmech.pro</value> <value type="QString" key="ProjectExplorer.ProjectConfiguration.Id">Qt4ProjectManager.Qt4RunConfiguration:/home/arcanis/Documents/github/moldyn/mathmech/mathmech.pro</value>
<value type="QString" key="Qt4ProjectManager.Qt4RunConfiguration.CommandLineArguments"></value> <value type="QString" key="Qt4ProjectManager.Qt4RunConfiguration.CommandLineArguments"></value>
<value type="QString" key="Qt4ProjectManager.Qt4RunConfiguration.ProFile">mathmech.pro</value> <value type="QString" key="Qt4ProjectManager.Qt4RunConfiguration.ProFile">mathmech.pro</value>
<value type="bool" key="Qt4ProjectManager.Qt4RunConfiguration.UseDyldImageSuffix">false</value> <value type="bool" key="Qt4ProjectManager.Qt4RunConfiguration.UseDyldImageSuffix">false</value>

80
mathmech/moc_clear_items.cpp
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@ -1,80 +0,0 @@
/****************************************************************************
** 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
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@ -1,80 +0,0 @@
/****************************************************************************
** 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
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@ -1,215 +0,0 @@
/****************************************************************************
** 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
View File

@ -1,80 +0,0 @@
/****************************************************************************
** 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

314
mathmech/start_events.cpp
View File

@ -8,7 +8,6 @@
#include "ui_errorwindow.h" #include "ui_errorwindow.h"
#include <stdio.h> #include <stdio.h>
#include <unistd.h>
Start_events::Start_events(MainWindow *wid) : Start_events::Start_events(MainWindow *wid) :
parent(wid) parent(wid)
@ -19,8 +18,8 @@ Start_events::Start_events(MainWindow *wid) :
void Start_events::start_trj(QString mm_trj_path) void Start_events::start_trj(QString mm_trj_path)
{ {
errorwin = new ErrorWindow(parent); errorwin = new ErrorWindow(parent);
parent->ui->statusBar->showMessage(QApplication::translate("MainWindow", "Processing 'trj'...")); parent->ui->statusBar->showMessage(QApplication::translate("Start_events", "Processing 'trj'..."));
parent->ui->statusBar->showMessage(QApplication::translate("MainWindow", "Processing 'trj'...")); parent->ui->statusBar->showMessage(QApplication::translate("Start_events", "Processing 'trj'..."));
// read variables // read variables
QString workDir = parent->ui->trj_lineEdit_workDir->text(); QString workDir = parent->ui->trj_lineEdit_workDir->text();
@ -46,49 +45,37 @@ void Start_events::start_trj(QString mm_trj_path)
// error check // error check
if ((workDir == "") || (!QDir(workDir).exists())) if ((workDir == "") || (!QDir(workDir).exists()))
{ {
errorwin->set_message(parent->language, 0); errorwin->set_message(0);
errorwin->show(); errorwin->show();
return; return;
} }
if ((input == "") || (!QFile(input).exists())) if ((input == "") || (!QFile(input).exists()))
{ {
errorwin->set_message(parent->language, 1); errorwin->set_message(1);
errorwin->show();
return;
}
if (steps == "")
{
errorwin->set_message(parent->language, 2);
errorwin->show(); errorwin->show();
return; return;
} }
if ((atomType == "") || (!QFile(atomType).exists())) if ((atomType == "") || (!QFile(atomType).exists()))
{ {
errorwin->set_message(parent->language, 3); errorwin->set_message(3);
errorwin->show(); errorwin->show();
return; return;
} }
if (mask == "") if (mask == "")
{ {
errorwin->set_message(parent->language, 4); errorwin->set_message(4);
errorwin->show();
return;
}
if (totalTypes == "")
{
errorwin->set_message(parent->language, 5);
errorwin->show(); errorwin->show();
return; return;
} }
if ((parent->ui->trj_checkBox_log->checkState() == 2) && (log == "")) if ((parent->ui->trj_checkBox_log->checkState() == 2) && (log == ""))
{ {
errorwin->set_message(parent->language, 6); errorwin->set_message(6);
errorwin->show(); errorwin->show();
return; return;
} }
if (!QFile(mm_trj_path).exists()) if (!QFile(mm_trj_path).exists())
{ {
errorwin->set_message(parent->language, 7); errorwin->set_message(7);
errorwin->show(); errorwin->show();
return; return;
} }
@ -136,15 +123,15 @@ void Start_events::start_trj(QString mm_trj_path)
system(command.toStdString().c_str()); system(command.toStdString().c_str());
parent->ui->tabWidget->setEnabled(true); parent->ui->tabWidget->setEnabled(true);
parent->ui->statusBar->showMessage(QApplication::translate("MainWindow", "Done")); parent->ui->statusBar->showMessage(QApplication::translate("Start_events", "Done"));
delete errorwin; delete errorwin;
} }
void Start_events::start_statgen(QString mm_statgen_path) void Start_events::start_statgen(QString mm_statgen_path)
{ {
errorwin = new ErrorWindow(parent); errorwin = new ErrorWindow(parent);
parent->ui->statusBar->showMessage(QApplication::translate("MainWindow", "Processing 'statgen'...")); parent->ui->statusBar->showMessage(QApplication::translate("Start_events", "Processing 'statgen'..."));
parent->ui->statusBar->showMessage(QApplication::translate("MainWindow", "Processing 'statgen'...")); parent->ui->statusBar->showMessage(QApplication::translate("Start_events", "Processing 'statgen'..."));
// read variables // read variables
QString workDir = parent->ui->statgen_lineEdit_workDir->text(); QString workDir = parent->ui->statgen_lineEdit_workDir->text();
@ -177,64 +164,37 @@ void Start_events::start_statgen(QString mm_statgen_path)
// error check // error check
if ((workDir == "") || (!QDir(workDir).exists())) if ((workDir == "") || (!QDir(workDir).exists()))
{ {
errorwin->set_message(parent->language, 0); errorwin->set_message(0);
errorwin->show(); errorwin->show();
return; return;
} }
if (mask == "") if (mask == "")
{ {
errorwin->set_message(parent->language, 1); errorwin->set_message(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(); errorwin->show();
return; return;
} }
if (parent->ui->statgen_listWidget_int->count() == 0) if (parent->ui->statgen_listWidget_int->count() == 0)
{ {
errorwin->set_message(parent->language, 10); errorwin->set_message(10);
errorwin->show(); errorwin->show();
return; return;
} }
if (output == "") if (output == "")
{ {
errorwin->set_message(parent->language, 4); errorwin->set_message(4);
errorwin->show();
return;
}
if ((parent->ui->statgen_checkBox_depth->checkState() == 2) && (depth == ""))
{
errorwin->set_message(parent->language, 11);
errorwin->show(); errorwin->show();
return; return;
} }
if ((parent->ui->statgen_checkBox_log->checkState() == 2) && (log == "")) if ((parent->ui->statgen_checkBox_log->checkState() == 2) && (log == ""))
{ {
errorwin->set_message(parent->language, 6); errorwin->set_message(6);
errorwin->show(); errorwin->show();
return; return;
} }
if (!QFile(mm_statgen_path).exists()) if (!QFile(mm_statgen_path).exists())
{ {
errorwin->set_message(parent->language, 7); errorwin->set_message(7);
errorwin->show(); errorwin->show();
return; return;
} }
@ -289,8 +249,244 @@ void Start_events::start_statgen(QString mm_statgen_path)
command.append(" -q"); command.append(" -q");
system(command.toStdString().c_str()); system(command.toStdString().c_str());
// execv(command.toStdString().c_str(), NULL);
parent->ui->tabWidget->setEnabled(true); parent->ui->tabWidget->setEnabled(true);
parent->ui->statusBar->showMessage(QApplication::translate("MainWindow", "Done")); parent->ui->statusBar->showMessage(QApplication::translate("Start_events", "Done"));
delete errorwin;
}
void Start_events::stat_envir(QString mm_envir_path)
{
errorwin = new ErrorWindow(parent);
parent->ui->statusBar->showMessage(QApplication::translate("Start_events", "Processing 'envir'..."));
parent->ui->statusBar->showMessage(QApplication::translate("Start_events", "Processing 'envir'..."));
// read variables
QString workDir = parent->ui->envir_lineEdit_workDir->text();
QString input = parent->ui->envir_lineEdit_input->text();
QString cellX, cellY, cellZ;
cellX.setNum(parent->ui->envir_doubleSpinBox_cellX->value(), 'f', 4);
cellY.setNum(parent->ui->envir_doubleSpinBox_cellY->value(), 'f', 4);
cellZ.setNum(parent->ui->envir_doubleSpinBox_cellZ->value(), 'f', 4);
QString output = parent->ui->envir_lineEdit_output->text();
QString molecule = QString::number(parent->ui->envir_spinBox_molecule->value());
QString radius;
radius.setNum(parent->ui->envir_doubleSpinBox_radius->value(), 'f', 4);
QString log;
if (parent->ui->envir_checkBox_log->checkState() == 2)
log = parent->ui->envir_lineEdit_log->text();
// error check
if ((workDir == "") || (!QDir(workDir).exists()))
{
errorwin->set_message(0);
errorwin->show();
return;
}
if (input == "")
{
errorwin->set_message(1);
errorwin->show();
return;
}
if (output == "")
{
errorwin->set_message(4);
errorwin->show();
return;
}
if ((parent->ui->envir_checkBox_log->checkState() == 2) && (log == ""))
{
errorwin->set_message(6);
errorwin->show();
return;
}
if (!QFile(mm_envir_path).exists())
{
errorwin->set_message(7);
errorwin->show();
return;
}
parent->ui->tabWidget->setDisabled(true);
QString command;
command.append(mm_envir_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(" -c " + cellX + "," + cellY + "," + cellZ);
#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());
command.append(" -n " + molecule);
command.append(" -r " + radius);
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());
parent->ui->tabWidget->setEnabled(true);
parent->ui->statusBar->showMessage(QApplication::translate("Start_events", "Done"));
delete errorwin;
}
void Start_events::stat_radf(QString mm_radf_path)
{
errorwin = new ErrorWindow(parent);
parent->ui->statusBar->showMessage(QApplication::translate("Start_events", "Processing 'radf'..."));
parent->ui->statusBar->showMessage(QApplication::translate("Start_events", "Processing 'radf'..."));
// read variables
QString workDir = parent->ui->radf_lineEdit_workDir->text();
QString mask = parent->ui->radf_lineEdit_input->text();
QString firstStep = QString::number(parent->ui->radf_spinBox_stepsFirst->value());
QString lastStep = QString::number(parent->ui->radf_spinBox_stepsLast->value());
QString cellX, cellY, cellZ;
cellX.setNum(parent->ui->radf_doubleSpinBox_cellX->value(), 'f', 4);
cellY.setNum(parent->ui->radf_doubleSpinBox_cellY->value(), 'f', 4);
cellZ.setNum(parent->ui->radf_doubleSpinBox_cellZ->value(), 'f', 4);
QString output = parent->ui->radf_lineEdit_output->text();
QString atom0 = QString::number(parent->ui->radf_spinBox_atoms0->value());
QString atom3 = QString::number(parent->ui->radf_spinBox_atoms3->value());
QString atom1, atom2, atom4, atom5;
if (parent->ui->radf_comboBox_atom->currentIndex() == 1)
{
atom1 = QString::number(parent->ui->radf_spinBox_atoms1->value());
atom2 = QString::number(parent->ui->radf_spinBox_atoms1->value());
atom4 = QString::number(parent->ui->radf_spinBox_atoms1->value());
atom5 = QString::number(parent->ui->radf_spinBox_atoms1->value());
}
QString radMin, radMax, radStep, angMin, angMax, angStep;
radMin.setNum(parent->ui->radf_doubleSpinBox_radMin->value(), 'f', 3);
radMax.setNum(parent->ui->radf_doubleSpinBox_radMax->value(), 'f', 3);
radStep.setNum(parent->ui->radf_doubleSpinBox_radStep->value(), 'f', 3);
if (parent->ui->radf_checkBox_ang->checkState() == 2)
{
angMin.setNum(parent->ui->radf_doubleSpinBox_angMin->value(), 'f', 2);
angMax.setNum(parent->ui->radf_doubleSpinBox_angMax->value(), 'f', 2);
angStep.setNum(parent->ui->radf_doubleSpinBox_angStep->value(), 'f', 2);
}
QString log;
if (parent->ui->radf_checkBox_log->checkState() == 2)
log = parent->ui->radf_lineEdit_log->text();
// error check
if ((workDir == "") || (!QDir(workDir).exists()))
{
errorwin->set_message(0);
errorwin->show();
return;
}
if (mask == "")
{
errorwin->set_message(1);
errorwin->show();
return;
}
if (output == "")
{
errorwin->set_message(4);
errorwin->show();
return;
}
if (parent->ui->radf_comboBox_atom->currentIndex() == 1)
if ((atom0 == atom1) || (atom0 == atom2) || (atom1 == atom2) ||
(atom3 == atom4) || (atom3 == atom5) || (atom4 == atom5))
{
errorwin->set_message(2);
errorwin->show();
return;
}
if ((parent->ui->radf_checkBox_log->checkState() == 2) && (log == ""))
{
errorwin->set_message(6);
errorwin->show();
return;
}
if (!QFile(mm_radf_path).exists())
{
errorwin->set_message(7);
errorwin->show();
return;
}
// exec
parent->ui->tabWidget->setDisabled(true);
QString command;
command.append(mm_radf_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);
if (parent->ui->radf_comboBox_atom->currentIndex() == 0)
command.append(" -at " + atom0 + "-" + atom3);
else if (parent->ui->radf_comboBox_atom->currentIndex() == 1)
command.append(" -at " + atom0 + "," + atom1 + "," + atom2 +
"-" + atom3 + "," + atom4 + "," + atom5);
#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());
command.append(" -r " + radMin + "," + radMax);
command.append(" -rs " + radStep);
if (parent->ui->radf_checkBox_ang->checkState() == 2)
{
command.append(" -a " + angMin + "," + angMax);
command.append(" -as " + angStep);
}
if (parent->ui->radf_checkBox_matrix->checkState() == 2)
command.append(" -m ");
#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());
printf("%s\n", command.toStdString().c_str());
parent->ui->tabWidget->setEnabled(true);
parent->ui->statusBar->showMessage(QApplication::translate("Start_events", "Done"));
delete errorwin; delete errorwin;
} }

2
mathmech/start_events.h
View File

@ -13,6 +13,8 @@ public:
explicit Start_events(MainWindow *wid = 0); explicit Start_events(MainWindow *wid = 0);
void start_trj(QString mm_trj_path); void start_trj(QString mm_trj_path);
void start_statgen(QString mm_statgen_path); void start_statgen(QString mm_statgen_path);
void stat_envir(QString mm_envir_path);
void stat_radf(QString mm_radf_path);
signals: signals:

112
mathmech/ui_errorwindow.h
View File

@ -1,112 +0,0 @@
/********************************************************************************
** 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

2223
mathmech/ui_mainwindow.h
View File

File diff suppressed because it is too large Load Diff

2
mm_radf/src/add_main.c
View File

@ -134,7 +134,7 @@ int printing_head (const char *output, const int log, const int quiet, const int
fprintf (f_out, "MASK=%s\nFIRST=%i\nLAST=%i\n", input, from, to); fprintf (f_out, "MASK=%s\nFIRST=%i\nLAST=%i\n", input, from, to);
fprintf (f_out, "CELL=%.4f,%.4f,%.4f\n", cell[0], cell[1], cell[2]); fprintf (f_out, "CELL=%.4f,%.4f,%.4f\n", cell[0], cell[1], cell[2]);
fprintf (f_out, "MODE=%i\n", mode); fprintf (f_out, "MODE=%i\n", mode);
fprintf (f_out, "R_MIN=%.3f\nR_MAX=%.3f\nR_STEP=%.3f", r_min, r_max, r_step); fprintf (f_out, "R_MIN=%.3f\nR_MAX=%.3f\nR_STEP=%.3f\n", r_min, r_max, r_step);
switch (mode) switch (mode)
{ {
case 0: case 0: