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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: export_fragment.C,v 1.4.20.1 2007/08/07 18:26:18 oliver Exp $
//
#include <fstream>
#include <BALL/KERNEL/system.h>
#include <BALL/KERNEL/bond.h>
#include <BALL/KERNEL/PTE.h>
#include <BALL/KERNEL/forEach.h>
#include <BALL/DATATYPE/string.h>
#include <BALL/FORMAT/HINFile.h>
#include <BALL/FORMAT/PDBFile.h>
using namespace BALL;
int main(int argc, char** argv)
{
if (argc != 3)
{
Log.info() << "Usage :" << argv[0] << "<HIN/PDB input> <FragmentDB output>."
<< std::endl;
return(1);
}
String infilename(argv[1]);
std::vector<String> substrings;
infilename.split(substrings, ".");
System system;
if ((substrings[substrings.size()-1] == "pdb")
|| (substrings[substrings.size()-1] == "PDB"))
{
PDBFile infile(infilename);
if (!infile)
{
Log.error() << "error opening " << argv[1] << " for input." << std::endl;
return 2;
}
infile >> system;
infile.close();
}
else
{
if ((substrings[substrings.size()-1] == "hin")
|| (substrings[substrings.size()-1] == "HIN"))
{
HINFile infile(infilename);
if (!infile)
{
Log.error() << "error opening " << argv[1] << " for input." << std::endl;
return 2;
}
infile >> system;
infile.close();
}
else
{
Log.error() << "I only understand HyperChem .hin and PDB .pdb files."
<< std::endl;
}
}
String outfilename(argv[2]);
std::ofstream outfile(outfilename.c_str(), std::ios::out);
outfile << "<node>Unknown Compound" << std::endl;
outfile << "\t<node>Names" << std::endl;
outfile << "\t\t<node>Unknown Name</node>" << std::endl;
outfile << "\t</node>" << std::endl;
outfile << "\t<node>Atoms" << std::endl;
AtomConstIterator atom_it = system.beginAtom();
for (; +atom_it; ++atom_it)
{
outfile << "\t\t<node>" << atom_it->getName() << "<value>"
<< atom_it->getElement().getSymbol() << " "
<< atom_it->getPosition().x << " "
<< atom_it->getPosition().y << " "
<< atom_it->getPosition().z << "</value></node>" << std::endl;
}
outfile << "\t</node>" << std::endl;
outfile << "\t<node>Bonds" << std::endl;
Size counter = 1;
char bond_order_char = '\0';
AtomBondConstIterator bond_it;
BALL_FOREACH_BOND(system, atom_it, bond_it)
{
switch (bond_it->getOrder())
{
case Bond::ORDER__SINGLE: bond_order_char = 's'; break;
case Bond::ORDER__DOUBLE: bond_order_char = 'd'; break;
case Bond::ORDER__TRIPLE: bond_order_char = 't'; break;
case Bond::ORDER__QUADRUPLE: bond_order_char = 'q'; break;
case Bond::ORDER__AROMATIC: bond_order_char = 'a'; break;
}
outfile << "\t\t<node>" << counter++ << "<value>"
<< bond_it->getFirstAtom()->getName() << " "
<< bond_it->getSecondAtom()->getName() << " "
<< bond_order_char << "</value></node>" << std::endl;
}
outfile << "\t</node>" << std::endl;
outfile << "</node>" << std::endl;
}
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