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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 ReadFeat(istream &ifs,OBMol &mol, char *title)
{
char buffer[BUFF_SIZE];
int i,natoms;
ifs.getline(buffer,BUFF_SIZE);
sscanf(buffer,"%d",&natoms);
mol.ReserveAtoms(natoms);
mol.BeginModify();
if (!ifs.getline(buffer,BUFF_SIZE)) return(false);
mol.SetTitle(buffer);
float x,y,z;
char type[20];
OBAtom *atom;
for (i = 0; i < natoms;i++)
{
if (!ifs.getline(buffer,BUFF_SIZE)) return(false);
sscanf(buffer,"%s %f %f %f",
type,
&x,
&y,
&z);
CleanAtomType(type);
atom = mol.NewAtom();
atom->SetVector(x,y,z);
atom->SetAtomicNum(etab.GetAtomicNum(type));
}
mol.EndModify();
return(true);
}
bool WriteFeat(ostream &ofs,OBMol &mol)
{
char buffer[BUFF_SIZE];
ofs << mol.NumAtoms() << endl;
ofs << mol.GetTitle() << endl;
OBAtom *atom;
vector<OBNodeBase*>::iterator i;
for(atom = mol.BeginAtom(i);atom;atom = mol.NextAtom(i))
{
sprintf(buffer,"%-3s %8.5f %8.5f %8.5f ",
etab.GetSymbol(atom->GetAtomicNum()),
atom->x(),
atom->y(),
atom->z());
ofs << buffer << endl;
}
return(true);
}
}
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