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NMRDescriptors.h
Go to the documentation of this file.
#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
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
atomContainer.h
BALL::Chain
Definition chain.h:32
BALL::HashMap
HashMap class based on the STL map (containing serveral convenience functions).
Definition hashMap.h:74
BALL::Protein
Definition protein.h:30
BALL::Residue
Definition residue.h:38
common.h
hashMap.h
BALL
Definition constants.h:13
BALL::calculateResidueChiAngles
BALL_EXPORT void calculateResidueChiAngles(const Protein &protein, HashMap< const Residue *, float > &residue_angles)
BALL::calculateResidueChi2Angles
BALL_EXPORT void calculateResidueChi2Angles(const Protein &protein, HashMap< const Residue *, float > &residue_angles)
protein.h
residue.h