arcanis/moldyn
1
0
Fork 0
mirror of https://github.com/arcan1s/moldyn.git synced 2025-06-28 06:41:42 +00:00
Code Issues Projects Releases Wiki Activity

Deleted start_events from friend class

Browse Source
This commit is contained in:
arcan1s
2013-08-11 16:50:05 +04:00
parent f8120a849d
commit 6df7bdd573
6 changed files with 386 additions and 271 deletions
Download Patch File Download Diff File Expand all files Collapse all files

274
mathmech/mainwindow.cpp
View File

@ -8,6 +8,7 @@
#include "settingswindow.h"
#include "clear_items.h"
#include "start_events.h"
#include "statgengraphwindow.h"
#include "update_fields.h"
#include "mainwindow.h"
@ -17,7 +18,6 @@ MainWindow::MainWindow(QWidget *parent) :
QMainWindow(parent),
ui(new Ui::MainWindow),
clear_items(new Clear_items(this)),
start_events(new Start_events(this)),
update_fields(new Update_fields(this))
{
ui->setupUi(this);
@ -578,10 +578,10 @@ void MainWindow::on_stagen_pushButton_intRem_clicked()
// start signals
void MainWindow::on_trj_pushButton_start_clicked()
{
QString workDir = parent->ui->trj_lineEdit_workDir->text();
QString input = parent->ui->trj_lineEdit_input->text();
QString workDir = ui->trj_lineEdit_workDir->text();
QString input = ui->trj_lineEdit_input->text();
QString type;
switch (parent->ui->trj_comboBox_type->currentIndex())
switch (ui->trj_comboBox_type->currentIndex())
{
case 0:
type = QString("gmx");
@ -590,59 +590,259 @@ void MainWindow::on_trj_pushButton_start_clicked()
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 steps = QString::number(ui->trj_spinBox_steps->value());
QString atomType = ui->trj_lineEdit_atoms->text();
QString mask = ui->trj_lineEdit_output->text();
QString totalTypes = QString::number(ui->trj_spinBox_totalTypes->value());
QString log;
if (parent->ui->trj_checkBox_log->checkState() == 2)
log = parent->ui->trj_lineEdit_log->text();
if (ui->trj_checkBox_log->checkState() == 2)
log = ui->trj_lineEdit_log->text();
else
log = QString("#");
ui->centralWidget->setDisabled(true);
Start_events *start_events;
start_events = new Start_events;
start_events->start_trj(mm_trj_path,
workDir,
input,
type,
steps,
atomType,
mask,
totalTypes,
log);
delete start_events
ui->centralWidget->setEnabled(true);
ui->tabWidget->setDisabled(true);
ui->statusBar->showMessage(QApplication::translate("MainWindow", "Processing 'trj'..."));
start_events = new Start_events(this);
bool check = start_events->start_trj(mm_trj_path,
workDir,
input,
type,
steps,
atomType,
mask,
totalTypes,
log);
delete start_events;
ui->tabWidget->setEnabled(true);
ui->statusBar->showMessage(QApplication::translate("MainWindow", "Done"));
}
void MainWindow::on_statgen_pushButton_start_clicked()
{
ui->centralWidget->setDisabled(true);
start_events->start_statgen(mm_statgen_path);
ui->centralWidget->setEnabled(true);
QString workDir = ui->statgen_lineEdit_workDir->text();
QString mask = ui->statgen_lineEdit_input->text();
QString firstStep = QString::number(ui->statgen_spinBox_stepsFirst->value());
QString lastStep = QString::number(ui->statgen_spinBox_stepsLast->value());
QString cellX, cellY, cellZ;
cellX.setNum(ui->statgen_doubleSpinBox_cellX->value(), 'f', 4);
cellY.setNum(ui->statgen_doubleSpinBox_cellY->value(), 'f', 4);
cellZ.setNum(ui->statgen_doubleSpinBox_cellZ->value(), 'f', 4);
QString atom0 = QString::number(ui->statgen_spinBox_atoms0->value());
QString atom1, atom2, atom3;
if (ui->statgen_checkBox_atoms1->checkState() == 2)
atom1.setNum(ui->statgen_spinBox_atoms1->value());
else
atom1 = QString("#");
if (ui->statgen_checkBox_atoms2->checkState() == 2)
atom2.setNum(ui->statgen_spinBox_atoms2->value());
else
atom2 = QString("#");
if (ui->statgen_checkBox_atoms3->checkState() == 2)
atom3.setNum(ui->statgen_spinBox_atoms3->value());
else
atom3 = QString("#");
QString inter;
inter = QString("");
for (int i=0; i<ui->statgen_listWidget_int->count(); i++)
inter.append(" -r " + ui->statgen_listWidget_int->item(i)->text());
QString output = ui->statgen_lineEdit_output->text();
QString depth;
if (ui->statgen_checkBox_depth->checkState() == 2)
depth.setNum(ui->statgen_spinBox_depth->value());
else
depth = QString("#");
QString log;
if (ui->statgen_checkBox_log->checkState() == 2)
log = ui->statgen_lineEdit_log->text();
else
log = QString("#");
ui->statusBar->showMessage(QApplication::translate("MainWindow", "Processing 'statgen'..."));
ui->tabWidget->setDisabled(true);
start_events = new Start_events(this);
bool check = start_events->start_statgen(mm_statgen_path,
workDir,
mask,
firstStep,
lastStep,
cellX, cellY, cellZ,
atom0, atom1, atom2, atom3,
inter,
output,
depth,
log);
delete start_events;
ui->tabWidget->setEnabled(true);
ui->statusBar->showMessage(QApplication::translate("MainWindow", "Done"));
if ((ui->statgen_checkBox_graph->checkState() == 2) && (check == true))
{
QString filename = output;
if (!filename.contains(QDir::separator()))
filename = QFileInfo(QDir(workDir), filename).absoluteFilePath();
StatgenGraphWindow *graphwin;
graphwin = new StatgenGraphWindow(this, filename);
graphwin->show();
}
}
void MainWindow::on_envir_pushButton_start_clicked()
{
ui->centralWidget->setDisabled(true);
start_events->start_envir(mm_envir_path);
ui->centralWidget->setEnabled(true);
QString workDir = ui->envir_lineEdit_workDir->text();
QString input = ui->envir_lineEdit_input->text();
QString cellX, cellY, cellZ;
cellX.setNum(ui->envir_doubleSpinBox_cellX->value(), 'f', 4);
cellY.setNum(ui->envir_doubleSpinBox_cellY->value(), 'f', 4);
cellZ.setNum(ui->envir_doubleSpinBox_cellZ->value(), 'f', 4);
QString output = ui->envir_lineEdit_output->text();
QString molecule = QString::number(ui->envir_spinBox_molecule->value());
QString radius;
radius.setNum(ui->envir_doubleSpinBox_radius->value(), 'f', 4);
QString log;
if (ui->envir_checkBox_log->checkState() == 2)
log = ui->envir_lineEdit_log->text();
else
log = QString("#");
ui->statusBar->showMessage(QApplication::translate("MainWindow", "Processing 'envir'..."));
ui->tabWidget->setDisabled(true);
start_events = new Start_events(this);
bool check = start_events->start_envir(mm_envir_path,
workDir,
input,
cellX, cellY, cellZ,
output,
molecule,
radius,
log);
delete start_events;
ui->tabWidget->setEnabled(true);
ui->statusBar->showMessage(QApplication::translate("MainWindow", "Done"));
}
void MainWindow::on_radf_pushButton_start_clicked()
{
ui->centralWidget->setDisabled(true);
start_events->start_radf(mm_radf_path);
ui->centralWidget->setEnabled(true);
QString workDir = ui->radf_lineEdit_workDir->text();
QString mask = ui->radf_lineEdit_input->text();
QString firstStep = QString::number(ui->radf_spinBox_stepsFirst->value());
QString lastStep = QString::number(ui->radf_spinBox_stepsLast->value());
QString cellX, cellY, cellZ;
cellX.setNum(ui->radf_doubleSpinBox_cellX->value(), 'f', 4);
cellY.setNum(ui->radf_doubleSpinBox_cellY->value(), 'f', 4);
cellZ.setNum(ui->radf_doubleSpinBox_cellZ->value(), 'f', 4);
QString output = ui->radf_lineEdit_output->text();
QString atom0 = QString::number(ui->radf_spinBox_atoms0->value());
QString atom3 = QString::number(ui->radf_spinBox_atoms3->value());
QString atom1, atom2, atom4, atom5;
if (ui->radf_comboBox_atom->currentIndex() == 1)
{
atom1 = QString::number(ui->radf_spinBox_atoms1->value());
atom2 = QString::number(ui->radf_spinBox_atoms1->value());
atom4 = QString::number(ui->radf_spinBox_atoms1->value());
atom5 = QString::number(ui->radf_spinBox_atoms1->value());
}
else
atom1 = QString("#");
QString radMin, radMax, radStep, angMin, angMax, angStep;
radMin.setNum(ui->radf_doubleSpinBox_radMin->value(), 'f', 3);
radMax.setNum(ui->radf_doubleSpinBox_radMax->value(), 'f', 3);
radStep.setNum(ui->radf_doubleSpinBox_radStep->value(), 'f', 3);
if (ui->radf_checkBox_ang->checkState() == 2)
{
angMin.setNum(ui->radf_doubleSpinBox_angMin->value(), 'f', 2);
angMax.setNum(ui->radf_doubleSpinBox_angMax->value(), 'f', 2);
angStep.setNum(ui->radf_doubleSpinBox_angStep->value(), 'f', 2);
}
else
angStep = QString("#");
QString log;
if (ui->radf_checkBox_log->checkState() == 2)
log = ui->radf_lineEdit_log->text();
else
log = QString("#");
int matrix;
if (ui->radf_checkBox_matrix->checkState() == 2)
matrix = 1;
else
matrix = 0;
ui->statusBar->showMessage(QApplication::translate("MainWindow", "Processing 'radf'..."));
ui->tabWidget->setDisabled(true);
start_events = new Start_events(this);
bool check = start_events->start_radf(mm_radf_path,
workDir,
mask,
firstStep,
lastStep,
cellX, cellY, cellZ,
output,
atom0, atom1, atom2,
atom3, atom4, atom5,
radMin, radMax, radStep,
angMin, angMax, angStep,
log, matrix);
delete start_events;
ui->tabWidget->setEnabled(true);
ui->statusBar->showMessage(QApplication::translate("MainWindow", "Done"));
if ((ui->radf_checkBox_graph->checkState() == 2) && (check == true))
{
QString filename = output;
if (!filename.contains(QDir::separator()))
filename = QFileInfo(QDir(workDir), filename).absoluteFilePath();
StatgenGraphWindow *graphwin;
graphwin = new StatgenGraphWindow(this, filename);
graphwin->show();
}
}
void MainWindow::on_pdb_pushButton_start_clicked()
{
ui->centralWidget->setDisabled(true);
QString workDir = ui->pdb_lineEdit_workDir->text();
QString input = ui->pdb_lineEdit_input->text();
QString agl, cellX, cellY, cellZ;
if (ui->pdb_comboBox_mode->currentIndex() == 0)
start_events->start_pdb(mm_agl_path);
{
agl = ui->pdb_lineEdit_agl->text();
cellX.setNum(ui->pdb_doubleSpinBox_cellX->value(), 'f', 4);
cellY.setNum(ui->pdb_doubleSpinBox_cellY->value(), 'f', 4);
cellZ.setNum(ui->pdb_doubleSpinBox_cellZ->value(), 'f', 4);
}
else
agl = QString("#");
QString output = ui->pdb_lineEdit_output->text();
QString log;
if (ui->pdb_checkBox_log->checkState() == 2)
log = ui->pdb_lineEdit_log->text();
else
log = QString("#");
if (ui->pdb_comboBox_mode->currentIndex() == 0)
ui->statusBar->showMessage(QApplication::translate("MainWindow", "Processing 'agl'..."));
else if (ui->pdb_comboBox_mode->currentIndex() == 1)
start_events->start_pdb(mm_trj2pdb_path);
ui->centralWidget->setEnabled(true);
ui->statusBar->showMessage(QApplication::translate("MainWindow", "Processing 'trj2pdb'..."));
ui->tabWidget->setDisabled(true);
start_events = new Start_events(this);
bool check;
if (ui->pdb_comboBox_mode->currentIndex() == 0)
check = start_events->start_pdb(mm_agl_path,
workDir,
input,
agl,
cellX, cellY, cellZ,
output,
log);
else if (ui->pdb_comboBox_mode->currentIndex() == 1)
check = start_events->start_pdb(mm_trj2pdb_path,
workDir,
input,
agl,
cellX, cellY, cellZ,
output,
log);
delete start_events;
ui->tabWidget->setEnabled(true);
ui->statusBar->showMessage(QApplication::translate("MainWindow", "Done"));
}
// completion

2
mathmech/mainwindow.h
View File

@ -5,6 +5,7 @@
class Clear_items;
class SettingsWindow;
class Start_events;
class Update_fields;
namespace Ui {
@ -100,6 +101,7 @@ private:
friend class Clear_items;
Update_fields *update_fields;
friend class Update_fields;
Start_events *start_events;
// window signals
void createActions();

BIN
mathmech/mathmech
View File

Binary file not shown.

2
mathmech/mathmech.pro.user
View File

@ -1,6 +1,6 @@
<?xml version="1.0" encoding="UTF-8"?>
<!DOCTYPE QtCreatorProject>
<!-- Written by QtCreator 2.8.0, 2013-08-10T04:57:48. -->
<!-- Written by QtCreator 2.8.0, 2013-08-11T16:49:53. -->
<qtcreator>
<data>
<variable>ProjectExplorer.Project.ActiveTarget</variable>

335
mathmech/start_events.cpp
View File

@ -3,7 +3,6 @@
#include "mainwindow.h"
#include "ui_mainwindow.h"
#include "errorwindow.h"
#include "statgengraphwindow.h"
#include "start_events.h"
@ -13,7 +12,7 @@ Start_events::Start_events(MainWindow *wid) :
}
void Start_events::start_trj(QString mm_trj_path,
bool Start_events::start_trj(QString mm_trj_path,
QString workDir,
QString input,
QString type,
@ -23,68 +22,45 @@ void Start_events::start_trj(QString mm_trj_path,
QString totalTypes,
QString log)
{
errorwin = new ErrorWindow(parent);
parent->ui->statusBar->showMessage(QApplication::translate("Start_events", "Processing 'trj'..."));
parent->ui->statusBar->showMessage(QApplication::translate("Start_events", "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
errorwin = new ErrorWindow(parent);
if ((workDir == "") || (!QDir(workDir).exists()))
{
errorwin->set_message(0);
errorwin->show();
return;
return false;
}
if ((input == "") || (!QFile(input).exists()))
{
errorwin->set_message(1);
errorwin->show();
return;
return false;
}
if ((atomType == "") || (!QFile(atomType).exists()))
{
errorwin->set_message(3);
errorwin->show();
return;
return false;
}
if (mask == "")
{
errorwin->set_message(4);
errorwin->show();
return;
return false;
}
if ((parent->ui->trj_checkBox_log->checkState() == 2) && (log == ""))
if ((log != QString("#")) && (log == ""))
{
errorwin->set_message(6);
errorwin->show();
return;
return false;
}
if (!QFile(mm_trj_path).exists())
{
errorwin->set_message(7);
errorwin->show();
return;
return false;
}
delete errorwin;
// exec
QString command;
@ -101,7 +77,7 @@ void Start_events::start_trj(QString mm_trj_path,
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)
if (log != QString("#"))
{
if (log.contains(QDir::separator()))
command.append(" -l " + QFileInfo(log).absoluteFilePath());
@ -111,81 +87,60 @@ void Start_events::start_trj(QString mm_trj_path,
command.append(" -q");
system(command.toStdString().c_str());
parent->ui->statusBar->showMessage(QApplication::translate("Start_events", "Done"));
delete errorwin;
return true;
}
void Start_events::start_statgen(QString mm_statgen_path)
bool Start_events::start_statgen(QString mm_statgen_path,
QString workDir,
QString mask,
QString firstStep,
QString lastStep,
QString cellX, QString cellY, QString cellZ,
QString atom0, QString atom1, QString atom2, QString atom3,
QString inter,
QString output,
QString depth,
QString log)
{
errorwin = new ErrorWindow(parent);
parent->ui->statusBar->showMessage(QApplication::translate("Start_events", "Processing 'statgen'..."));
parent->ui->statusBar->showMessage(QApplication::translate("Start_events", "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
errorwin = new ErrorWindow(parent);
if ((workDir == "") || (!QDir(workDir).exists()))
{
errorwin->set_message(0);
errorwin->show();
return;
return false;
}
if (mask == "")
{
errorwin->set_message(1);
errorwin->show();
return;
return false;
}
if (parent->ui->statgen_listWidget_int->count() == 0)
if (inter == "")
{
errorwin->set_message(10);
errorwin->show();
return;
return false;
}
if (output == "")
{
errorwin->set_message(4);
errorwin->show();
return;
return false;
}
if ((parent->ui->statgen_checkBox_log->checkState() == 2) && (log == ""))
if ((log != QString("#")) && (log == ""))
{
errorwin->set_message(6);
errorwin->show();
return;
return false;
}
if (!QFile(mm_statgen_path).exists())
{
errorwin->set_message(7);
errorwin->show();
return;
return false;
}
delete errorwin;
// exec
QString command;
@ -197,20 +152,20 @@ void Start_events::start_statgen(QString mm_statgen_path)
command.append(" -s " + firstStep + "," + lastStep);
command.append(" -c " + cellX + "," + cellY + "," + cellZ);
command.append(" -a " + atom0);
if (parent->ui->statgen_checkBox_atoms1->checkState() == 2)
if (atom1 != QString("#"))
command.append("," + atom1);
if (parent->ui->statgen_checkBox_atoms2->checkState() == 2)
if (atom2 != QString("#"))
command.append("," + atom2);
if (parent->ui->statgen_checkBox_atoms3->checkState() == 2)
if (atom3 != QString("#"))
command.append("," + atom3);
command.append(inter);
if (output.contains(QDir::separator()))
command.append(" -o " + QFileInfo(output).absoluteFilePath());
else
command.append(" -o " + QFileInfo(QDir(workDir), output).absoluteFilePath());
if (parent->ui->statgen_checkBox_depth->checkState() == 2)
if (depth != QString("#"))
command.append(" -g " + depth);
if (parent->ui->statgen_checkBox_log->checkState() == 2)
if (log != QString("#"))
{
if (log.contains(QDir::separator()))
command.append(" -l " + QFileInfo(log).absoluteFilePath());
@ -220,72 +175,53 @@ void Start_events::start_statgen(QString mm_statgen_path)
command.append(" -q");
system(command.toStdString().c_str());
parent->ui->statusBar->showMessage(QApplication::translate("Start_events", "Done"));
delete errorwin;
if (parent->ui->statgen_checkBox_graph->checkState() == 2)
{
QString filename = output;
if (!filename.contains(QDir::separator()))
filename = QFileInfo(QDir(workDir), filename).absoluteFilePath();
StatgenGraphWindow *graphwin;
graphwin = new StatgenGraphWindow(parent, filename);
graphwin->show();
}
return true;
}
void Start_events::start_envir(QString mm_envir_path)
bool Start_events::start_envir(QString mm_envir_path,
QString workDir,
QString input,
QString cellX, QString cellY, QString cellZ,
QString output,
QString molecule,
QString radius,
QString log)
{
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
errorwin = new ErrorWindow(parent);
if ((workDir == "") || (!QDir(workDir).exists()))
{
errorwin->set_message(0);
errorwin->show();
return;
return false;
}
if (input == "")
{
errorwin->set_message(1);
errorwin->show();
return;
return false;
}
if (output == "")
{
errorwin->set_message(4);
errorwin->show();
return;
return false;
}
if ((parent->ui->envir_checkBox_log->checkState() == 2) && (log == ""))
if ((log != QString("#")) && (log == ""))
{
errorwin->set_message(6);
errorwin->show();
return;
return false;
}
if (!QFile(mm_envir_path).exists())
{
errorwin->set_message(7);
errorwin->show();
return;
return false;
}
delete errorwin;
// exec
QString command;
command.append(mm_envir_path);
if (input.contains(QDir::separator()))
@ -299,7 +235,7 @@ void Start_events::start_envir(QString mm_envir_path)
command.append(" -o " + QFileInfo(QDir(workDir), output).absoluteFilePath());
command.append(" -n " + molecule);
command.append(" -r " + radius);
if (parent->ui->statgen_checkBox_log->checkState() == 2)
if (log != QString("#"))
{
if (log.contains(QDir::separator()))
command.append(" -l " + QFileInfo(log).absoluteFilePath());
@ -309,89 +245,63 @@ void Start_events::start_envir(QString mm_envir_path)
command.append(" -q");
system(command.toStdString().c_str());
parent->ui->statusBar->showMessage(QApplication::translate("Start_events", "Done"));
delete errorwin;
return true;
}
void Start_events::start_radf(QString mm_radf_path)
bool Start_events::start_radf(QString mm_radf_path,
QString workDir,
QString mask,
QString firstStep,
QString lastStep,
QString cellX, QString cellY, QString cellZ,
QString output,
QString atom0, QString atom1, QString atom2,
QString atom3, QString atom4, QString atom5,
QString radMin, QString radMax, QString radStep,
QString angMin, QString angMax, QString angStep,
QString log, int matrix)
{
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
errorwin = new ErrorWindow(parent);
if ((workDir == "") || (!QDir(workDir).exists()))
{
errorwin->set_message(0);
errorwin->show();
return;
return false;
}
if (mask == "")
{
errorwin->set_message(1);
errorwin->show();
return;
return false;
}
if (output == "")
{
errorwin->set_message(4);
errorwin->show();
return;
return false;
}
if (parent->ui->radf_comboBox_atom->currentIndex() == 1)
if (atom1 != QString("#"))
if ((atom0 == atom1) || (atom0 == atom2) || (atom1 == atom2) ||
(atom3 == atom4) || (atom3 == atom5) || (atom4 == atom5))
{
errorwin->set_message(2);
errorwin->show();
return;
return false;
}
if ((parent->ui->radf_checkBox_log->checkState() == 2) && (log == ""))
if ((log != QString("#")) && (log == ""))
{
errorwin->set_message(6);
errorwin->show();
return;
return false;
}
if (!QFile(mm_radf_path).exists())
{
errorwin->set_message(7);
errorwin->show();
return;
return false;
}
delete errorwin;
// exec
QString command;
@ -402,9 +312,9 @@ void Start_events::start_radf(QString mm_radf_path)
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)
if (atom1 == QString("#"))
command.append(" -at " + atom0 + "-" + atom3);
else if (parent->ui->radf_comboBox_atom->currentIndex() == 1)
else
command.append(" -at " + atom0 + "," + atom1 + "," + atom2 +
"-" + atom3 + "," + atom4 + "," + atom5);
if (output.contains(QDir::separator()))
@ -413,14 +323,14 @@ void Start_events::start_radf(QString mm_radf_path)
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)
if (angStep != QString("#"))
{
command.append(" -a " + angMin + "," + angMax);
command.append(" -as " + angStep);
}
if (parent->ui->radf_checkBox_matrix->checkState() == 2)
if (matrix == 1)
command.append(" -m ");
if (parent->ui->radf_checkBox_log->checkState() == 2)
if (log != QString("#"))
{
if (log.contains(QDir::separator()))
command.append(" -l " + QFileInfo(log).absoluteFilePath());
@ -430,91 +340,61 @@ void Start_events::start_radf(QString mm_radf_path)
command.append(" -q");
system(command.toStdString().c_str());
parent->ui->statusBar->showMessage(QApplication::translate("Start_events", "Done"));
delete errorwin;
if (parent->ui->radf_checkBox_graph->checkState() == 2)
{
QString filename = output;
if (!filename.contains(QDir::separator()))
filename = QFileInfo(QDir(workDir), filename).absoluteFilePath();
StatgenGraphWindow *graphwin;
graphwin = new StatgenGraphWindow(parent, filename);
graphwin->show();
}
return true;
}
void Start_events::start_pdb(QString mm_pdb_path)
bool Start_events::start_pdb(QString mm_pdb_path,
QString workDir,
QString input,
QString agl,
QString cellX, QString cellY, QString cellZ,
QString output,
QString log)
{
errorwin = new ErrorWindow(parent);
if (parent->ui->pdb_comboBox_mode->currentIndex() == 0)
{
parent->ui->statusBar->showMessage(QApplication::translate("Start_events", "Processing 'agl'..."));
parent->ui->statusBar->showMessage(QApplication::translate("Start_events", "Processing 'agl'..."));
}
else if (parent->ui->pdb_comboBox_mode->currentIndex() == 1)
{
parent->ui->statusBar->showMessage(QApplication::translate("Start_events", "Processing 'trj2pdb'..."));
parent->ui->statusBar->showMessage(QApplication::translate("Start_events", "Processing 'trj2pdb'..."));
}
// read variables
QString workDir = parent->ui->pdb_lineEdit_workDir->text();
QString input = parent->ui->pdb_lineEdit_input->text();
QString agl, cellX, cellY, cellZ;
if (parent->ui->pdb_comboBox_mode->currentIndex() == 0)
{
agl = parent->ui->pdb_lineEdit_agl->text();
cellX.setNum(parent->ui->pdb_doubleSpinBox_cellX->value(), 'f', 4);
cellY.setNum(parent->ui->pdb_doubleSpinBox_cellY->value(), 'f', 4);
cellZ.setNum(parent->ui->pdb_doubleSpinBox_cellZ->value(), 'f', 4);
}
QString output = parent->ui->pdb_lineEdit_output->text();
QString log;
if (parent->ui->pdb_checkBox_log->checkState() == 2)
log = parent->ui->pdb_lineEdit_log->text();
// error check
errorwin = new ErrorWindow(parent);
if ((workDir == "") || (!QDir(workDir).exists()))
{
errorwin->set_message(0);
errorwin->show();
return;
return false;
}
if (input == "")
{
errorwin->set_message(1);
errorwin->show();
return;
return false;
}
if ((parent->ui->pdb_comboBox_mode->currentIndex() == 0) && (agl == ""))
if ((agl != QString("#")) && (agl == ""))
{
errorwin->set_message(1);
errorwin->show();
return;
return false;
}
if (output == "")
{
errorwin->set_message(4);
errorwin->show();
return;
return false;
}
if ((parent->ui->pdb_checkBox_log->checkState() == 2) && (log == ""))
if ((log != QString("#")) && (log == ""))
{
errorwin->set_message(6);
errorwin->show();
return;
return false;
}
if (!QFile(mm_pdb_path).exists())
{
errorwin->set_message(7);
errorwin->show();
return;
return false;
}
delete errorwin;
// exec
QString command;
command.append(mm_pdb_path);
if (parent->ui->pdb_comboBox_mode->currentIndex() == 0)
if (agl != QString("#"))
{
if (agl.contains(QDir::separator()))
command.append(" -a " + QFileInfo(agl).absoluteFilePath());
@ -525,13 +405,13 @@ void Start_events::start_pdb(QString mm_pdb_path)
command.append(" -i " + QFileInfo(input).absoluteFilePath());
else
command.append(" -i " + QFileInfo(QDir(workDir), input).absoluteFilePath());
if (parent->ui->pdb_comboBox_mode->currentIndex() == 0)
if (agl != QString("#"))
command.append(" -c " + cellX + "," + cellY + "," + cellZ);
if (output.contains(QDir::separator()))
command.append(" -o " + QFileInfo(output).absoluteFilePath());
else
command.append(" -o " + QFileInfo(QDir(workDir), output).absoluteFilePath());
if (parent->ui->statgen_checkBox_log->checkState() == 2)
if (log != QString("#"))
{
if (log.contains(QDir::separator()))
command.append(" -l " + QFileInfo(log).absoluteFilePath());
@ -541,6 +421,5 @@ void Start_events::start_pdb(QString mm_pdb_path)
command.append(" -q");
system(command.toStdString().c_str());
parent->ui->statusBar->showMessage(QApplication::translate("Start_events", "Done"));
delete errorwin;
return true;
}

44
mathmech/start_events.h
View File

@ -11,7 +11,7 @@ class Start_events : public QWidget
Q_OBJECT
public:
explicit Start_events(MainWindow *wid = 0);
void start_trj(QString mm_trj_path,
bool start_trj(QString mm_trj_path,
QString workDir,
QString input,
QString type,
@ -20,10 +20,44 @@ public:
QString mask,
QString totalTypes,
QString log);
void start_statgen(QString mm_statgen_path);
void start_envir(QString mm_envir_path);
void start_radf(QString mm_radf_path);
void start_pdb(QString mm_pdb_path);
bool start_statgen(QString mm_statgen_path,
QString workDir,
QString mask,
QString firstStep,
QString lastStep,
QString cellX, QString cellY, QString cellZ,
QString atom0, QString atom1, QString atom2, QString atom3,
QString inter,
QString output,
QString depth,
QString log);
bool start_envir(QString mm_envir_path,
QString workDir,
QString input,
QString cellX, QString cellY, QString cellZ,
QString output,
QString molecule,
QString radius,
QString log);
bool start_radf(QString mm_radf_path,
QString workDir,
QString mask,
QString firstStep,
QString lastStep,
QString cellX, QString cellY, QString cellZ,
QString output,
QString atom0, QString atom1, QString atom2,
QString atom3, QString atom4, QString atom5,
QString radMin, QString radMax, QString radStep,
QString angMin, QString angMax, QString angStep,
QString log, int matrix);
bool start_pdb(QString mm_pdb_path,
QString workDir,
QString input,
QString agl,
QString cellX, QString cellY, QString cellZ,
QString output,
QString log);
signals: