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include
BALL
MOLMEC
PARAMETER
residueTorsions.h
Go to the documentation of this file.
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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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// Molecular Mechanics Parameter: class describing the ResidueTorsions section of a parameter file
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#ifndef BALL_MOLMEC_PARAMETER_RESIDUETORSIONS_H
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#define BALL_MOLMEC_PARAMETER_RESIDUETORSIONS_H
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#ifndef BALL_FORMAT_PARAMETERSECTION_H
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# include <
BALL/FORMAT/parameterSection.h
>
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#endif
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#ifndef BALL_MOLMEC_PARAMETER_ATOMTYPES_H
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# include <
BALL/MOLMEC/PARAMETER/atomTypes.h
>
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#endif
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namespace
BALL
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{
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class
BALL_EXPORT
ResidueTorsions
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:
public
ParameterSection
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{
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public
:
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struct
BALL_EXPORT
Data
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{
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String
residue_name
;
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String
atom_name_A
;
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String
atom_name_B
;
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String
atom_name_C
;
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String
atom_name_D
;
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Data
(
const
String
& name,
const
String
& A,
const
String
& B,
const
String
& C,
const
String
& D)
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: residue_name(name),
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atom_name_A(A),
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atom_name_B(B),
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atom_name_C(C),
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atom_name_D(D)
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{
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}
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Data
()
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: residue_name(
""
),
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atom_name_A(
""
),
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atom_name_B(
""
),
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atom_name_C(
""
),
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atom_name_D(
""
)
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{
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}
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bool
operator == (
const
Data
& data)
const
;
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bool
operator != (
const
Data
& data)
const
;
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};
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ResidueTorsions
();
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virtual
~
ResidueTorsions
() ;
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virtual
void
clear() ;
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virtual
bool
extractSection(
ForceFieldParameters
& parameters,
const
String
& section_name);
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virtual
bool
extractSection(
Parameters
& parameters,
const
String
& section_name);
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Size
getNumberOfResidueTorsions(
const
String
& residue_name)
const
;
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bool
assignTorsion(
const
String
& name,
Position
i, Data& torsion)
const
;
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bool
hasTorsion
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(
const
String
& residue,
const
String
& atom_A,
const
String
& atom_B,
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const
String
& atom_C,
const
String
& atom_D)
const
;
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protected
:
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/*_ Contains arrays of ResidueTorsions.
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All torsions for a given residue name are collected in
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a vector and accessed via the residue name through a StringHashMap.
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*/
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StringHashMap<vector<Data>
>
torsions_
;
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/*_ Hash set of all torsion identifiers.
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This hash set contains all entries in the form of strings.
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It is used by \Ref{hasTorsion}.
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*/
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HashSet<String>
all_torsions_
;
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};
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}
// namespace BALL
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#endif // BALL_MOLMEC_PARAMETER_RESIDUETORSIONS_H
BALL::ParameterSection
Definition:
parameterSection.h:39
BALL::String
Definition:
string.h:64
BALL::ResidueTorsions::Data::atom_name_D
String atom_name_D
Definition:
residueTorsions.h:49
BALL::ResidueTorsions::Data
Definition:
residueTorsions.h:43
BALL::ResidueTorsions::Data::Data
Data(const String &name, const String &A, const String &B, const String &C, const String &D)
Definition:
residueTorsions.h:51
BALL::ResidueTorsions::Data::atom_name_C
String atom_name_C
Definition:
residueTorsions.h:48
BALL::StringHashMap
Definition:
stringHashMap.h:40
BALL::ResidueTorsions
Definition:
residueTorsions.h:32
parameterSection.h
BALL::ForceFieldParameters
Definition:
forceFieldParameters.h:29
BALL::HashSet< String >
BALL::ResidueTorsions::Data::Data
Data()
Definition:
residueTorsions.h:60
BALL::Parameters
Definition:
parameters.h:24
BALL::ResidueTorsions::Data::residue_name
String residue_name
Definition:
residueTorsions.h:45
BALL::ResidueTorsions::Data::atom_name_A
String atom_name_A
Definition:
residueTorsions.h:46
BALL::ResidueTorsions::Data::atom_name_B
String atom_name_B
Definition:
residueTorsions.h:47
BALL_SIZE_TYPE
BALL
-*- Mode: C++; tab-width: 2; -*-
Definition:
constants.h:12
BALL::ResidueTorsions::torsions_
StringHashMap< vector< Data > > torsions_
Definition:
residueTorsions.h:131
BALL::ResidueTorsions::all_torsions_
HashSet< String > all_torsions_
Definition:
residueTorsions.h:137
BALL_EXPORT
#define BALL_EXPORT
Definition:
COMMON/global.h:50
atomTypes.h
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