BALL
1.5.0
include
BALL
QSAR
NMRDescriptors.h
Go to the documentation of this file.
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#ifndef BALL_QSAR_NMRDESCRIPTORS_H
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#define BALL_QSAR_NMRDESCRIPTORS_H
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#ifndef BALL_COMMON_H
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# include <
BALL/common.h
>
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#endif
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#ifndef BALL_DATATYPE_H
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# include <
BALL/DATATYPE/hashMap.h
>
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#endif
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#ifndef BALL_KERNEL_RESIDUE_H
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# include <
BALL/KERNEL/residue.h
>
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#endif
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#ifndef BALL_KERNEL_PROTEIN_H
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# include <
BALL/KERNEL/protein.h
>
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#endif
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#ifndef BALL_KERNEL_ATOMCONTAINER_H
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# include <
BALL/KERNEL/atomContainer.h
>
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#endif
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namespace
BALL
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{
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BALL_EXPORT
void
calculateResidueChiAngles
(
const
Protein
& protein,
HashMap<const Residue*, float>
& residue_angles);
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BALL_EXPORT
void
calculateResidueChiAngles
(
const
Chain
& fragment,
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HashMap<const Residue*,float>
& residue_angles);
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BALL_EXPORT
float
calculateResidueChiAngles
(
const
Residue
& residue);
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BALL_EXPORT
void
calculateResidueChi2Angles
(
const
Protein
& protein,
HashMap<const Residue*, float>
& residue_angles);
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BALL_EXPORT
void
calculateResidueChi2Angles
(
const
Chain
& fragment,
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HashMap<const Residue*,float>
& residue_angles);
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BALL_EXPORT
float
calculateResidueChi2Angles
(
const
Residue
& residue);
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}
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#endif
common.h
hashMap.h
atomContainer.h
protein.h
residue.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)
BALL::HashMap
HashMap class based on the STL map (containing serveral convenience functions)
Definition:
hashMap.h:74
BALL::Chain
Definition:
chain.h:32
BALL::Protein
Definition:
protein.h:30
BALL::Residue
Definition:
residue.h:38
BALL_EXPORT
#define BALL_EXPORT
Definition:
COMMON/global.h:50
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