NMRDescriptors.h

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#ifndef BALL_QSAR_NMRDESCRIPTORS_H
#define BALL_QSAR_NMRDESCRIPTORS_H

#ifndef BALL_COMMON_H
# include <BALL/common.h>
#endif

#ifndef BALL_DATATYPE_H
# include <BALL/DATATYPE/hashMap.h>
#endif

#ifndef BALL_KERNEL_RESIDUE_H
# include <BALL/KERNEL/residue.h>
#endif

#ifndef BALL_KERNEL_PROTEIN_H
# include <BALL/KERNEL/protein.h>
#endif

#ifndef BALL_KERNEL_ATOMCONTAINER_H
# include <BALL/KERNEL/atomContainer.h>
#endif

namespace BALL
{

  BALL_EXPORT void calculateResidueChiAngles(const Protein& protein, HashMap<const Residue*, float>& residue_angles);

  BALL_EXPORT void calculateResidueChiAngles( const Chain& fragment, 
                                              HashMap<const Residue*,float>& residue_angles);
  
  BALL_EXPORT float calculateResidueChiAngles(const Residue& residue);


  BALL_EXPORT void calculateResidueChi2Angles(const Protein& protein, HashMap<const Residue*, float>& residue_angles);

  BALL_EXPORT void calculateResidueChi2Angles(  const Chain& fragment, 
                                              HashMap<const Residue*,float>& residue_angles);
  
  
  BALL_EXPORT float calculateResidueChi2Angles(const Residue& residue);

}

#endif