internalcoord.h

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/**********************************************************************
internalcoord.h - Handle OBInternalCoord class, Cartesian <=> Z-matrix

Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc.
Some portions Copyright (C) 2001-2006 by Geoffrey R. Hutchison
Some portions Copyright (C) 2003 by Michael Banck

This file is part of the Open Babel project.
For more information, see <http://openbabel.org/>

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.
***********************************************************************/

#ifndef OB_INTERNALCOORD_H
#define OB_INTERNALCOORD_H

#include <openbabel/babelconfig.h>
#include <stddef.h>

#ifndef EXTERN
#  define EXTERN extern
#endif

namespace OpenBabel
{

  class OBAtom;

  class OBAPI OBInternalCoord
  {
  public:
    //class members
    OBAtom *_a;   
    OBAtom *_b;   
    OBAtom *_c;   
    double  _dst; 
    double  _ang; 
    double  _tor; 

  OBInternalCoord(OBAtom *a= NULL, OBAtom *b= NULL, OBAtom *c= NULL,
                  double dst = 0.0, double ang = 0.0, double tor = 0.0) :
    _a(a), _b(b), _c(c), _dst(dst), _ang(ang), _tor(tor)
      {}
  };

} // end namespace

#endif // OB_INTERNALCOORD_H