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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#include <BALL/FORMAT/genericMolFile.h>
#include <BALL/FORMAT/molFileFactory.h>
#include <BALL/KERNEL/system.h>
using namespace BALL;
using namespace std;
int main(int argc, char** argv)
{
Log.setPrefix(cout, "[%T] ");
Log.setPrefix(cerr, "[%T] ERROR: ");
// issue a usage hint if called without parameters
if (argc != 3)
{
Log << "Usage: " << argv[0] << " <infile> <outfile>" << endl;
return 1;
}
// open a molecular file with the name of the first argument
GenericMolFile* file = MolFileFactory::open(argv[1]);
if (!file)
{
// if file does not exist: complain and abort
Log.error() << "error opening " << argv[1] << " for input." << endl;
return 2;
}
// create a system and read the contents of the molecular file
System S;
*file >> S;
file->close();
// print the number of molecules, atoms, and bonds read from the file
Log << "read " << S.countMolecules() << " molecules, "
<< S.countAtoms() << " atoms, and "
<< S.countBonds() << " bonds." << endl;
// write the structure to a file whose
// name is given as the second command line argument
Log << "writing outfile " << argv[2] << endl;
GenericMolFile* outfile = MolFileFactory::open(argv[2], std::ios::out);
if (outfile)
{
(*outfile) << S;
outfile->close();
}
else
{
// if file type unknown: complain and abort
Log.error() << "error writing " << argv[1] << endl;
return 2;
}
// done.
return 0;
}
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