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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#include <BALL/FORMAT/molFileFactory.h>
#include <BALL/FORMAT/genericMolFile.h>
#include <BALL/KERNEL/system.h>
#include <BALL/FORMAT/commandlineParser.h>
#include "version.h"
using namespace BALL;
int main(int argc, char* argv[])
{
// instantiate CommandlineParser object
CommandlineParser parpars("MolecularFileConverter", "converts molecular file-formats", VERSION, String(__DATE__), "File conversion");
parpars.registerParameter("i", "input file", INFILE, true);
parpars.registerParameter("of", "output format", STRING, false);
parpars.registerParameter("o", "output file", OUTFILE, true);
// the available formats
String supp_formats = MolFileFactory::getSupportedFormats();
// we support: mol2, sdf, drf, pdb, ac, ent, brk, hin, mol, xyz,
// mol2.gz, sdf.gz, drf.gz, pdb.gz, ac.gz, ent.gz, brk.gz, hin.gz, mol.gz, xyz.gz.
// the manual
String man = String("This tool converts different molecular file formats.\nSupported formats are ") + supp_formats + String(".");
parpars.setToolManual(man);
parpars.setSupportedFormats("i", supp_formats);
parpars.setSupportedFormats("o", supp_formats);
// set supported formats as options for parameter of
String formats = supp_formats;
vector<String> temp;
formats.split(temp,",");
list<String> supp_format_list;
for (Size i=0; i<temp.size(); i++)
{
supp_format_list.push_back(temp[i]);
}
parpars.setParameterRestrictions("of", supp_format_list);
// parse the command line
parpars.parse(argc, argv);
// check if optional parameter 'of' is given
String default_format = "mol2";
if (parpars.has("of"))
default_format = parpars.get("of");
// read input/output file
GenericMolFile* in_file = MolFileFactory::open(parpars.get("i"), std::ios::in);
GenericMolFile* out_file = MolFileFactory::open(parpars.get("o"), std::ios::out, default_format);
if (!in_file)
{
// if file does not exist: complain and abort
Log.error() << "error opening " << parpars.get("i") << " for input." << std::endl;
exit(2);
}
if (!out_file)
{
// if file does not exist: complain and abort
Log.error() << "error opening " << parpars.get("o") << " for output." << std::endl;
exit(2);
}
// create a system and read the contents of the molecular file
System S;
in_file->read(S);
in_file->close();
// and write
if (out_file)
{
out_file->write(S);
out_file->close();
Log.info() << "Wrote converted file " << parpars.get("o") << std::endl;
}
delete in_file;
delete out_file;
}
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