BALL
1.5.0
include
BALL
MOLMEC
COMMON
stretchComponent.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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// Molecular Mechanics: Amber force field, bond stretch component
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#ifndef BALL_MOLMEC_COMMON_STRETCHCOMPONENT_H
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#define BALL_MOLMEC_COMMON_STRETCHCOMPONENT_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_MOLMEC_COMMON_FORCEFIELDCOMPONENT_H
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# include <
BALL/MOLMEC/COMMON/forceFieldComponent.h
>
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#endif
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#ifndef BALL_MOLMEC_PARAMETER_QUADRATICBONDSTRETCH_H
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# include <
BALL/MOLMEC/PARAMETER/quadraticBondStretch.h
>
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#endif
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namespace
BALL
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{
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class
ForceField;
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class
BALL_EXPORT
StretchComponent
:
public
ForceFieldComponent
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{
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public
:
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BALL_CREATE
(
StretchComponent
)
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StretchComponent
();
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StretchComponent
(
ForceField
& force_field);
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virtual ~
StretchComponent
();
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virtual
double
updateEnergy();
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virtual
void
updateForces();
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protected:
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/*_ @name Private Attributes
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*/
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//_@{
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/*_
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*/
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std::vector<
QuadraticBondStretch
::Data> stretch_;
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/*_ The stretch parameters section
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*/
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QuadraticBondStretch
stretch_parameters_;
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//_@}
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};
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}
// namespace BALL
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#endif // BALL_MOLMEC_COMMON_STRETCHCOMPONENT_H
BALL_EXPORT
#define BALL_EXPORT
Definition:
COMMON/global.h:50
BALL::QuadraticBondStretch
Definition:
quadraticBondStretch.h:27
BALL
Definition:
constants.h:13
BALL::StretchComponent
Definition:
stretchComponent.h:31
quadraticBondStretch.h
BALL::ForceFieldComponent
Definition:
forceFieldComponent.h:35
common.h
forceFieldComponent.h
BALL_CREATE
#define BALL_CREATE(name)
Definition:
create.h:62
BALL::ForceField
Definition:
forceField.h:86
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