BALL: NMRDescriptors.h Source File

00001 #ifndef BALL_QSAR_NMRDESCRIPTORS_H
00002 #define BALL_QSAR_NMRDESCRIPTORS_H
00003 
00004 #ifndef BALL_COMMON_H
00005 # include <BALL/common.h>
00006 #endif
00007 
00008 #ifndef BALL_DATATYPE_H
00009 # include <BALL/DATATYPE/hashMap.h>
00010 #endif
00011 
00012 #ifndef BALL_KERNEL_RESIDUE_H
00013 # include <BALL/KERNEL/residue.h>
00014 #endif
00015 
00016 #ifndef BALL_KERNEL_PROTEIN_H
00017 # include <BALL/KERNEL/protein.h>
00018 #endif
00019 
00020 #ifndef BALL_KERNEL_ATOMCONTAINER_H
00021 # include <BALL/KERNEL/atomContainer.h>
00022 #endif
00023 
00024 namespace BALL
00025 {
00026 
00034   BALL_EXPORT void calculateResidueChiAngles(const Protein& protein, HashMap<const Residue*, float>& residue_angles);
00035 
00043   BALL_EXPORT void calculateResidueChiAngles( const Chain& fragment, 
00044                                               HashMap<const Residue*,float>& residue_angles);
00045   
00049   BALL_EXPORT float calculateResidueChiAngles(const Residue& residue);
00050 
00051 
00059   BALL_EXPORT void calculateResidueChi2Angles(const Protein& protein, HashMap<const Residue*, float>& residue_angles);
00060 
00068   BALL_EXPORT void calculateResidueChi2Angles(  const Chain& fragment, 
00069                                               HashMap<const Residue*,float>& residue_angles);
00070   
00071   
00075   BALL_EXPORT float calculateResidueChi2Angles(const Residue& residue);
00076 
00077 }
00078 
00079 #endif