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/**********************************************************************
Copyright (C) 1998-2001 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 WriteCSSR(ostream &ofs,OBMol &mol)
{
char buffer[BUFF_SIZE];
sprintf(buffer,
" REFERENCE STRUCTURE = 00000 A,B,C = %6.3f %6.3f %6.3f",
1.0,1.0,1.0);
ofs << buffer << endl;
sprintf(buffer,
" ALPHA,BETA,GAMMA = 90.000 90.000 90.000 SPGR = P1");
ofs << buffer << endl;
sprintf(buffer,"%4d\n",mol.NumAtoms());
ofs << buffer << endl;
OBAtom *atom,*nbr;
vector<OBNodeBase*>::iterator i;
vector<OBEdgeBase*>::iterator j;
vector<int> vtmp(106,0);
for(atom = mol.BeginAtom(i);atom;atom = mol.NextAtom(i))
{
//assign_pdb_number(pdb_types,atom->GetIdx());
vtmp[atom->GetAtomicNum()]++;
sprintf(buffer," %3d%2s%-3d %8.4f %8.4f %8.4f ",
atom->GetIdx(),
etab.GetSymbol(atom->GetAtomicNum()),
vtmp[atom->GetAtomicNum()],
atom->x(),
atom->y(),
atom->z());
ofs << buffer;
for (nbr = atom->BeginNbrAtom(j);nbr;nbr = atom->NextNbrAtom(j))
{
sprintf(buffer,"%4d",nbr->GetIdx());
ofs << buffer;
}
ofs << endl;
}
return(true);
}
}
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