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Code Issues Projects Releases Wiki Activity

Added agl_all

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arcan1s
2013-08-11 02:24:57 +04:00
parent 063e74a472
commit f8120a849d
35 changed files with 5664 additions and 67 deletions
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210
mathmech/aglallwindow.cpp
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@ -1,14 +1,222 @@
#include <QDir>
#include <QFileDialog>
#include <QKeyEvent>
#include <QTextStream>
#include "errorwindow.h"
#include "aglallwindow.h"
#include "ui_aglallwindow.h"
AglAllWindow::AglAllWindow(QWidget *parent) :
AglAllWindow::AglAllWindow(QWidget *parent, QString mm_agl_path) :
QMainWindow(parent),
ui(new Ui::AglAllWindow)
{
ui->setupUi(this);
_mm_agl_path = mm_agl_path;
}
AglAllWindow::~AglAllWindow()
{
delete ui;
}
// ESC press event
void AglAllWindow::keyPressEvent(QKeyEvent *pressedKey)
{
if (pressedKey->key() == Qt::Key_Escape)
close();
}
void AglAllWindow::on_aglall_pushButton_clear_clicked()
{
ui->aglall_lineEdit_workDir->clear();
ui->aglall_lineEdit_input->clear();
ui->aglall_lineEdit_output->clear();
ui->aglall_spinBox_file->setValue(0);
ui->aglall_spinBox_num->setValue(0);
}
void AglAllWindow::on_aglall_pushButton_workDir_clicked()
{
QString dirname = QFileDialog::getExistingDirectory(
this,
tr("Select work directory"),
QDir::currentPath());
if (!dirname.isEmpty())
ui->aglall_lineEdit_workDir->setText(dirname);
}
void AglAllWindow::on_pdb_pushButton_input_clicked()
{
QString filename = QFileDialog::getOpenFileName(
this,
tr("Select trajectory file"),
QDir(ui->aglall_lineEdit_workDir->text()).absolutePath(),
tr("'statgen' output files (*.dat);;All files (*.*)"));
if (!filename.isEmpty())
ui->aglall_lineEdit_input->setText(filename);
}
void AglAllWindow::on_aglall_pushButton_output_clicked()
{
QString filename = QFileDialog::getSaveFileName(
this,
tr("Save file as..."),
QDir(ui->aglall_lineEdit_workDir->text()).absolutePath(),
tr("PDB files (*.pdb);;All files (*.*)"));
if (!filename.isEmpty())
ui->aglall_lineEdit_output->setText(filename.split(QString("."))[0]);
}
void AglAllWindow::on_aglall_pushButton_start_clicked()
{
ui->centralwidget->setDisabled(true);
start_agl();
ui->centralwidget->setEnabled(true);
}
void AglAllWindow::start_agl()
{
errorwin = new ErrorWindow(this);
ui->statusbar->showMessage(QApplication::translate("AglAll", "Processing 'agl'..."));
ui->statusbar->showMessage(QApplication::translate("AglAll", "Processing 'agl'..."));
// read variables
QString workDir = ui->aglall_lineEdit_workDir->text();
QString input = ui->aglall_lineEdit_input->text();
QString output = ui->aglall_lineEdit_output->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 (!QFile(_mm_agl_path).exists())
{
errorwin->set_message(7);
errorwin->show();
return;
}
if (output.contains(QString(".pdb")))
output = output.split(QString(".pdb"), QString::SkipEmptyParts)[0];
if (output.contains(QDir::separator()))
output = QFileInfo(output).absoluteFilePath();
else
output = QFileInfo(QDir(workDir), output).absoluteFilePath();
// reading file
QString tmp_str;
QFile inp_agl(input);
bool exists = inp_agl.open(QIODevice::ReadOnly);
if (!exists)
{
errorwin->set_message(1);
errorwin->show();
return;
}
tmp_str = QString(inp_agl.readLine());
if (!tmp_str.contains(QString("statgen")))
{
errorwin->set_message(11);
errorwin->show();
return;
}
QString mask;
float cellX, cellY, cellZ;
while (!tmp_str.contains(QString("END")))
{
if (tmp_str.contains(QString("MASK=")))
mask = tmp_str.split(QString("MASK="), QString::SkipEmptyParts)[0];
else if (tmp_str.contains(QString("CELL=")))
{
cellX = tmp_str.split(QString("CELL="), QString::SkipEmptyParts)[0].
split(QString(","), QString::SkipEmptyParts)[0].toFloat();
cellY = tmp_str.split(QString("CELL="), QString::SkipEmptyParts)[0].
split(QString(","), QString::SkipEmptyParts)[1].toFloat();
cellZ = tmp_str.split(QString("CELL="), QString::SkipEmptyParts)[0].
split(QString(","), QString::SkipEmptyParts)[2].toFloat();
}
tmp_str = QString(inp_agl.readLine());
}
char cell[256];
sprintf (cell, "%.4f,%.4f,%.4f", cellX, cellY, cellZ);
int num_file = ui->aglall_spinBox_file->value();
int num_mol = ui->aglall_spinBox_num->value();
int agl_num = 0, cur_agl_size = -1, cur_file = -1;
QString agl_output, cur_file_name;
while (!tmp_str.contains(QString("SUMMARY STATISTIC")))
{
if (tmp_str.contains(QString("FILE=")))
{
cur_file = tmp_str.split(QString("FILE="), QString::SkipEmptyParts)[0].
split(QString("\n"), QString::SkipEmptyParts)[0].
split(QString("."), QString::SkipEmptyParts).last().toInt();
cur_file_name = tmp_str.split(QString("FILE="), QString::SkipEmptyParts)[0].
split(QString("\n"), QString::SkipEmptyParts)[0];
}
else if ((tmp_str.contains(QString("AGL="))) &&
((cur_file == num_file) || (num_file == 0)))
{
cur_agl_size = tmp_str.split(QString("="), QString::SkipEmptyParts)[1].toInt();
if ((cur_agl_size == num_mol) || (num_mol == 0))
{
agl_output = workDir + QString("/temp_agl.agl");
QFile f_out(agl_output);
if (!f_out.open(QIODevice::WriteOnly | QIODevice::Text))
{
errorwin->set_message(9);
errorwin->show();
return;
}
QTextStream out(&f_out);
out << tmp_str;
for (int i=0; i<cur_agl_size; i++)
{
tmp_str = QString(inp_agl.readLine());
out << tmp_str;
}
f_out.close();
// start event
agl_num++;
start_agl_event(agl_output, cur_file_name, QString(cell),
output + QString("_") + QString::number(cur_file) +
QString("_") + QString::number(agl_num) + QString(".pdb"));
}
}
tmp_str = QString(inp_agl.readLine());
}
inp_agl.close();
ui->statusbar->showMessage(QApplication::translate("AglAll", "Done"));
delete errorwin;
}
void AglAllWindow::start_agl_event(QString aglfile, QString trjfile, QString cellsize, QString out_file)
{
QString command;
command.append(_mm_agl_path);
command.append(" -a " + aglfile);
command.append(" -i " + trjfile);
command.append(" -c " + cellsize);
command.append(" -o " + out_file);
command.append(" -q");
system(command.toStdString().c_str());
}