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Added CMakeLists.txt

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arcan1s
2013-08-23 22:08:37 +04:00
parent 94a30b0e09
commit d3ecedbd6b
13 changed files with 1080 additions and 44 deletions
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126
mathmech/start_events.cpp
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@ -178,6 +178,132 @@ bool Start_events::start_statgen(QString mm_statgen_path,
return true;
}
bool Start_events::start_statgen_analysis(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,
float int_step)
{
// error check
errorwin = new ErrorWindow(parent);
if ((workDir == "") || (!QDir(workDir).exists()))
{
errorwin->set_message(0);
errorwin->show();
return false;
}
if (mask == "")
{
errorwin->set_message(1);
errorwin->show();
return false;
}
if (inter == "")
{
errorwin->set_message(10);
errorwin->show();
return false;
}
if (output == "")
{
errorwin->set_message(4);
errorwin->show();
return false;
}
if ((log != QString("#")) && (log == ""))
{
errorwin->set_message(6);
errorwin->show();
return false;
}
if (int_step == 0.0)
{
errorwin->set_message(12);
errorwin->show();
return false;
}
if (!QFile(mm_statgen_path).exists())
{
errorwin->set_message(7);
errorwin->show();
return false;
}
delete errorwin;
// parsing criteria
int imax = 10;
QStringList inter_list = inter.split(QString(" -r "), QString::SkipEmptyParts);
float *inter_list_one;
inter_list_one = new float[16*inter_list.count()];
for (i=0; i<16*inter_list.count(); i++)
inter_list_one = -1.0;
float item;
int index;
for (int i=0; i<inter_list.count(); i++)
for (int j=0; j<inter_list[i].split(QString(","), QString::SkipEmptyParts).count(); j++)
{
item = inter_list[i].split(QString(","), QString::SkipEmptyParts)[j].
split(QString(":"), QString::SkipEmptyParts)[1].toFloat();
index = inter_list[i].split(QString(","), QString::SkipEmptyParts)[j].
split(QString(":"), QString::SkipEmptyParts)[0].
split(QString("-"), QString::SkipEmptyParts)[0].toInt() +
inter_list[i].split(QString(","), QString::SkipEmptyParts)[j].
split(QString(":"), QString::SkipEmptyParts)[0].
split(QString("-"), QString::SkipEmptyParts)[1].toInt() * 4;
inter_list_one[16*i+index] = item;
}
for (int i=0; i<16*inter_list.count(); i++)
if (inter_list_one > 0.0)
while (imax*int_step > inter_list_one)
imax--;
// exec
for (int i=-imax; i<=imax; i++)
{
QString command;
command.append(mm_statgen_path);
if (mask.contains(QDir::separator()))
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 (atom1 != QString("#"))
command.append("," + atom1);
if (atom2 != QString("#"))
command.append("," + atom2);
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 (depth != QString("#"))
command.append(" -g " + depth);
if (log != QString("#"))
{
if (log.contains(QDir::separator()))
command.append(" -l " + QFileInfo(log).absoluteFilePath());
else
command.append(" -l " + QFileInfo(QDir(workDir), log).absoluteFilePath());
}
command.append(" -q");
system(command.toStdString().c_str());
}
delete inter_list_one;
return true;
}
bool Start_events::start_envir(QString mm_envir_path,
QString workDir,
QString input,