BALL
1.5.0
include
BALL
MOLMEC
PARAMETER
quadraticAngleBend.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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#ifndef BALL_MOLMEC_PARAMETER_QUADRATICANGLEBEND_H
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#define BALL_MOLMEC_PARAMETER_QUADRATICANGLEBEND_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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#ifndef BALL_KERNEL_ATOM_H
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# include <
BALL/KERNEL/atom.h
>
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#endif
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namespace
BALL
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{
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class
BALL_EXPORT
QuadraticAngleBend
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:
public
ParameterSection
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{
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public
:
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enum
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{
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UNKNOWN
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};
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struct
BALL_EXPORT
Values
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{
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float
theta0
;
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float
k
;
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};
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struct
BALL_EXPORT
Data
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{
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Atom
*
atom1
;
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Atom
*
atom2
;
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Atom
*
atom3
;
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Values
values
;
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};
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QuadraticAngleBend
();
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virtual
~QuadraticAngleBend
() ;
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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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bool
hasParameters
(
Atom::Type
I,
Atom::Type
J,
Atom::Type
K)
const
;
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QuadraticAngleBend::Values
getParameters
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(
Atom::Type
I,
Atom::Type
J,
Atom::Type
K)
const
;
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bool
assignParameters
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(
QuadraticAngleBend::Values
& parameters,
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Atom::Type
I,
Atom::Type
J,
Atom::Type
K)
const
;
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protected
:
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Size
number_of_atom_types_
;
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vector<Values>
values_
;
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vector<Index>
value_index_
;
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};
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}
// namespace BALL
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#endif // BALL_MOLMEC_PARAMETER_QUADRATICBONDSTRETCH_H
BALL::QuadraticAngleBend::extractSection
virtual bool extractSection(Parameters ¶meters, const String §ion_name)
BALL::QuadraticAngleBend::hasParameters
bool hasParameters(Atom::Type I, Atom::Type J, Atom::Type K) const
BALL::Parameters
Definition:
parameters.h:25
BALL_EXPORT
#define BALL_EXPORT
Definition:
COMMON/global.h:50
BALL::QuadraticAngleBend::Values::theta0
float theta0
Definition:
quadraticAngleBend.h:40
BALL::QuadraticAngleBend::getParameters
QuadraticAngleBend::Values getParameters(Atom::Type I, Atom::Type J, Atom::Type K) const
parameterSection.h
BALL::Atom
Definition:
atom.h:90
BALL::QuadraticAngleBend::Data::values
Values values
Definition:
quadraticAngleBend.h:49
BALL::QuadraticAngleBend::number_of_atom_types_
Size number_of_atom_types_
Definition:
quadraticAngleBend.h:92
BALL::QuadraticAngleBend::QuadraticAngleBend
QuadraticAngleBend()
BALL::String
Definition:
string.h:57
BALL
Definition:
constants.h:13
BALL::QuadraticAngleBend::Data::atom3
Atom * atom3
Definition:
quadraticAngleBend.h:48
BALL::QuadraticAngleBend::Data
Definition:
quadraticAngleBend.h:45
BALL::QuadraticAngleBend::Data::atom1
Atom * atom1
Definition:
quadraticAngleBend.h:46
BALL::QuadraticAngleBend::extractSection
virtual bool extractSection(ForceFieldParameters ¶meters, const String §ion_name)
BALL::QuadraticAngleBend
Definition:
quadraticAngleBend.h:30
BALL::QuadraticAngleBend::clear
virtual void clear()
BALL::QuadraticAngleBend::assignParameters
bool assignParameters(QuadraticAngleBend::Values ¶meters, Atom::Type I, Atom::Type J, Atom::Type K) const
BALL_SIZE_TYPE
BALL::QuadraticAngleBend::Data::atom2
Atom * atom2
Definition:
quadraticAngleBend.h:47
BALL::QuadraticAngleBend::value_index_
vector< Index > value_index_
Definition:
quadraticAngleBend.h:96
atom.h
BALL::QuadraticAngleBend::values_
vector< Values > values_
Definition:
quadraticAngleBend.h:94
UNKNOWN
UNKNOWN
Definition:
result.h:27
BALL::ParameterSection
Definition:
parameterSection.h:40
BALL::ForceFieldParameters
Definition:
forceFieldParameters.h:31
BALL::QuadraticAngleBend::~QuadraticAngleBend
virtual ~QuadraticAngleBend()
BALL::Atom::Type
short Type
Definition:
atom.h:103
atomTypes.h
BALL::QuadraticAngleBend::Values::k
float k
Definition:
quadraticAngleBend.h:41
BALL::QuadraticAngleBend::Values
Definition:
quadraticAngleBend.h:39
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