babel.h

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#ifndef BABELH
#define BABELH

#include "boolean.h"

#ifdef __cplusplus
extern "C" {
#endif


  typedef void TBondIterator;

  typedef void TMolecule;

  TMolecule *ReadMolecule(char *fname);

  void WriteMolecule(char *fname,TMolecule *m);

  unsigned int nAtoms(TMolecule *ml);

  unsigned int GetAtomicNumber(unsigned int na,TMolecule *ml);

  unsigned int GetAtomResidue(unsigned int na,TMolecule *ml);

  char GetAtomChain(unsigned int na,TMolecule *ml);

  boolean IsAtomInProline(unsigned int na,TMolecule *ml);
  
  double VdWRadius(unsigned int na,TMolecule *ml);

  boolean HasBond(unsigned int na1,unsigned int na2,TMolecule *ml);

  void AddBond(unsigned int na1,unsigned int na2,TMolecule *ml);

  void RemoveBond(unsigned int na1,unsigned int na2,TMolecule *ml);

  unsigned int GetFirstNeighbour(unsigned int na,boolean *fix,TBondIterator **it,TMolecule *ml);

  unsigned int GetNextNeighbour(unsigned int na,boolean *fix,TBondIterator *it,TMolecule *ml);

  void DeleteBondIterator(TBondIterator *it);

  void GetAtomCoordinates(double *pos,TMolecule *ml);

  void SetAtomCoordinates(double *pos,TMolecule *ml);

  double ComputeEnergy(TMolecule *ml);

  void DeleteMolecule(TMolecule *ml);

#ifdef __cplusplus
}
#endif

#endif