BALL 1.5.0
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NMRDescriptors.h
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1#ifndef BALL_QSAR_NMRDESCRIPTORS_H
2#define BALL_QSAR_NMRDESCRIPTORS_H
3
4#ifndef BALL_COMMON_H
5# include <BALL/common.h>
6#endif
7
8#ifndef BALL_DATATYPE_H
10#endif
11
12#ifndef BALL_KERNEL_RESIDUE_H
13# include <BALL/KERNEL/residue.h>
14#endif
15
16#ifndef BALL_KERNEL_PROTEIN_H
17# include <BALL/KERNEL/protein.h>
18#endif
19
20#ifndef BALL_KERNEL_ATOMCONTAINER_H
22#endif
23
24namespace BALL
25{
26
35
44 HashMap<const Residue*,float>& residue_angles);
45
50
51
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69 HashMap<const Residue*,float>& residue_angles);
70
71
76
77}
78
79#endif
BALL_EXPORT void calculateResidueChiAngles(const Protein &protein, HashMap< const Residue *, float > &residue_angles)
BALL_EXPORT void calculateResidueChi2Angles(const Protein &protein, HashMap< const Residue *, float > &residue_angles)
HashMap class based on the STL map (containing serveral convenience functions)
Definition hashMap.h:74
#define BALL_EXPORT