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/**********************************************************************
Copyright (C) 2000 by OpenEye Scientific Software, Inc.
This program is free software; you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation version 2 of the License.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
***********************************************************************/
#include "mol.h"
namespace OpenBabel {
bool WriteGaussianCart(ostream &ofs,OBMol &mol)
{
unsigned int i;
char buffer[BUFF_SIZE];
ofs << "%cmem=20000000" << endl << '\045';
ofs << "#Put Keywords Here" << endl << endl;
OBAtom *atom;
string str,str1;
for(i = 1;i <= mol.NumAtoms(); i++)
{
atom = mol.GetAtom(i);
sprintf(buffer,"%-3s0 x%-5d y%-5d z%-5d ",
etab.GetSymbol(atom->GetAtomicNum()),
i, i, i);
ofs << buffer << endl;
}
for(i = 1;i <= mol.NumAtoms(); i++)
{
atom = mol.GetAtom(i);
sprintf(buffer,"x%-4d %10.5f",
i,
atom->GetX());
ofs << buffer << endl;
}
for(i = 1;i <= mol.NumAtoms(); i++)
{
atom = mol.GetAtom(i);
sprintf(buffer,"y%-4d %10.5f",
i,
atom->GetY());
ofs << buffer << endl;
}
for(i = 1;i <= mol.NumAtoms(); i++)
{
atom = mol.GetAtom(i);
sprintf(buffer,"z%-4d %10.5f",
i,
atom->GetZ());
ofs << buffer << endl;
}
return(true);
}
}
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