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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 WriteChemDraw(ostream &ofs,OBMol &mol)
{
char buffer[BUFF_SIZE];
ofs << mol.GetTitle() << endl;
sprintf(buffer," %d %d",mol.NumAtoms(),mol.NumBonds());
ofs << buffer << endl;
OBAtom *atom;
vector<OBNodeBase*>::iterator i;
for(atom = mol.BeginAtom(i);atom;atom = mol.NextAtom(i))
{
sprintf(buffer," %9.4f %9.4f 0.0000 %-1s",
atom->x(),
atom->y(),
etab.GetSymbol(atom->GetAtomicNum()));
ofs << buffer << endl;
}
OBBond *bond;
vector<OBEdgeBase*>::iterator j;
for(bond = mol.BeginBond(j);bond;bond = mol.NextBond(j))
{
sprintf(buffer,"%3d%3d%3d%3d",
bond->GetBeginAtomIdx(),
bond->GetEndAtomIdx(),
bond->GetBO(),1);
ofs << buffer << endl;
}
return(true);
}
}
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