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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"
using namespace std;
namespace OpenBabel {
bool WriteTinker(ostream &ofs,OBMol &mol)
{
unsigned int i;
char buffer[BUFF_SIZE];
OBBond *bond;
vector<OBEdgeBase*>::iterator j;
sprintf(buffer,"%6d %-20s",mol.NumAtoms(),mol.GetTitle());
ofs << buffer << endl;
ttab.SetFromType("INT");
OBAtom *atom;
string str,str1;
for(i = 1;i <= mol.NumAtoms(); i++)
{
atom = mol.GetAtom(i);
str = atom->GetType();
ttab.SetToType("MM2"); ttab.Translate(str1,str);
sprintf(buffer,"%6d %2s %12.6f%12.6f%12.6f %5d",
i,
etab.GetSymbol(atom->GetAtomicNum()),
atom->GetX(),
atom->GetY(),
atom->GetZ(),
atoi((char*)str1.c_str()));
ofs << buffer;
for (bond = atom->BeginBond(j); bond; bond = atom->NextBond(j))
{
sprintf(buffer,"%6d", (bond->GetNbrAtom(atom))->GetIdx());
ofs << buffer;
}
ofs << endl;
}
return(true);
}
}
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