System* MolecularFileDialog::openFile_(String type)
{
QStringList files = QFileDialog::getOpenFileNames(
0,
tr("Choose a molecular file to open"),
getWorkingDir().c_str(),
"*.*");
System* system = 0;
for (QStringList::Iterator it = files.begin(); it != files.end(); ++it)
{
vector<String> fields;
String seperators(FileSystem::PATH_SEPARATOR);
// workaround on windows: QT returns the filename in linux style
// but I am not sure, if this will stay this way.
#ifdef BALL_OS_WINDOWS
seperators += "/";
#endif
String file = ascii(*it);
Position p = file.split(fields, seperators.c_str()) -1;
String filename = fields[p];
setWorkingDirFromFilename_(file);
// construct a name for the system(the filename without the dir path)
system = openMolecularFile(file, type, filename);
}
return system;
}
void TestFramework::loadFile()
{
QString file = QFileDialog::getOpenFileName(0,
"Choose a test file",
getWorkingDir().c_str(),
"*.btf");
if (ascii(file) == "") return;
filename_ = ascii(file);
setWorkingDirFromFilename_(filename_);
}
System* MolecularFileDialog::openMolecularFile(const String& file)
{
vector<String> fields;
String seperators(FileSystem::PATH_SEPARATOR);
// workaround on windows: QT returns the filename in linux style
// but I am not sure, if this will stay this way.
#ifdef BALL_OS_WINDOWS
seperators += "/";
#endif
Position p = file.split(fields, seperators.c_str()) -1;
String filename = fields[p];
setWorkingDirFromFilename_(file);
String extension = fields[filename.split(fields, ".") -1];
filename = filename.getSubstring(0, filename.size() - (extension.size() + 1));
return openMolecularFile(file, extension, filename);
}
bool MolecularFileDialog::writeFile()
{
list<Composite*>& selection = getMainControl()->getMolecularControlSelection();
if (selection.size() != 1 || !RTTI::isKindOf<System> (*selection.begin()))
{
setStatusbarText((String)tr("Not a single system selected! Aborting writing..."), true);
return false;
}
const System& system = *(const System*) (*selection.begin());
String file_name = getWorkingDir();
file_name += FileSystem::PATH_SEPARATOR;
file_name += system.getName();
file_name += ".pdb";
QString s = QFileDialog::getSaveFileName(
0,
tr("Choose a filename to save the selected system"),
file_name.c_str(),
getSupportedFileFormats().c_str());
if (s == QString::null) return false;
setStatusbarText((String)tr("writing file..."));
String filename = ascii(s);
setWorkingDirFromFilename_(filename);
String filter(filename);
while (filter.has(FileSystem::PATH_SEPARATOR))
{
filter = filter.after(FileSystem::PATH_SEPARATOR);
}
String filename_without_path = filter;
while (filter.has('.'))
{
filter = filter.after(".");
}
bool result = false;
if (filter == "PDB" || filter == "pdb" ||
filter == "ent" || filter == "ENT" ||
filter == "brk" || filter == "BRK")
{
result = writePDBFile(filename, system);
}
else if (filter.hasSubstring("HIN") || filter.hasSubstring("hin"))
{
result = writeHINFile(filename, system);
}
else if (filter.hasSubstring("MOL2") || filter.hasSubstring("mol2"))
{
result = writeMOL2File(filename, system);
}
else if (filter.hasSubstring("MOL") || filter.hasSubstring("mol"))
{
result = writeMOLFile(filename, system);
}
else if (filter.hasSubstring("SDF") || filter.hasSubstring("sdf"))
{
result = writeSDFile(filename, system);
}
else if (filter.hasSubstring("AC") || filter.hasSubstring("ac"))
{
result = writeACFile(filename, system);
}
else if (filter.hasSubstring("XYZ") || filter.hasSubstring("xyz"))
{
result = writeXYZFile(filename, system);
}
else
{
if (filter == filename_without_path)
{
filename += ".pdb";
result = writePDBFile(filename, system);
}
else
{
setStatusbarText((String)tr("Unknown file format, please set the file extension accordingly to type, aborting..."), true);
return false;
}
}
if (!result)
{
return false;
}
setStatusbarText(String(system.countAtoms()) + " " + (String)tr("atoms written to file") + " \"" + filename + "\"", true);
return true;
}
