BALL
1.5.0
include
BALL
STRUCTURE
analyticalSES.h
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// -*- Mode: C++; tab-width: 2; -*-
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// vi: set ts=2:
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//
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#ifndef BALL_STRUCTURE_ANALYTICALSES_H
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#define BALL_STRUCTURE_ANALYTICALSES_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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namespace
BALL
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{
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// forward declarations
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class
Atom
;
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class
AtomContainer;
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template
<
typename
Key,
typename
Value>
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class
HashMap;
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BALL_EXPORT
float
calculateSESAtomAreas
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(
const
AtomContainer
& fragment,
HashMap<const Atom*,float>
& atom_areas,
float
probe_radius = 1.5);
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BALL_EXPORT
float
calculateSESArea
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(
const
AtomContainer
& fragment,
float
probe_radius = 1.5);
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BALL_EXPORT
float
calculateSESVolume
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(
const
AtomContainer
& fragment,
float
probe_radius = 1.5);
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}
// namespace BALL
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#endif
// BALL_STRUCTURE_ANALYTICALSES_H
common.h
BALL::calculateSESVolume
BALL_EXPORT float calculateSESVolume(const AtomContainer &fragment, float probe_radius=1.5)
BALL::calculateSESArea
BALL_EXPORT float calculateSESArea(const AtomContainer &fragment, float probe_radius=1.5)
BALL::calculateSESAtomAreas
BALL_EXPORT float calculateSESAtomAreas(const AtomContainer &fragment, HashMap< const Atom *, float > &atom_areas, float probe_radius=1.5)
BALL
Definition:
constants.h:13
BALL::PDB::Atom
char Atom[5]
Definition:
PDBdefs.h:257
BALL::HashMap< const Atom *, float >
BALL::AtomContainer
Definition:
atomContainer.h:32
BALL_EXPORT
#define BALL_EXPORT
Definition:
COMMON/global.h:50
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