BALL
1.5.0
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include
BALL
MOLMEC
CHARMM
charmmImproperTorsion.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: Charmm force field, bond stretch component
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#ifndef BALL_MOLMEC_CHARMM_CHARMMIMPROPERTORSION_H
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#define BALL_MOLMEC_CHARMM_CHARMMIMPROPERTORSION_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_PARAMETER_QUADRATICIMPROPERTORSION_H
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# include <
BALL/MOLMEC/PARAMETER/quadraticImproperTorsion.h
>
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#endif
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#ifndef BALL_MOLMEC_PARAMETER_RESIDUETORSIONS_H
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# include <
BALL/MOLMEC/PARAMETER/residueTorsions.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_COMMON_FORCEFIELD_H
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# include <
BALL/MOLMEC/COMMON/forceField.h
>
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#endif
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namespace
BALL
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{
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class
BALL_EXPORT
CharmmImproperTorsion
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:
public
ForceFieldComponent
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{
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public
:
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#define CHARMM_IMPROPER_TORSIONS_ENABLED "enable IT"
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BALL_CREATE
(CharmmImproperTorsion)
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CharmmImproperTorsion
();
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CharmmImproperTorsion
(
ForceField
& force_field);
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CharmmImproperTorsion
(const
CharmmImproperTorsion
& charmm_stretch);
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virtual ~
CharmmImproperTorsion
();
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virtual
bool
setup();
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virtual
double
updateEnergy();
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virtual
void
updateForces();
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private:
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/*_ @name Private Attributes
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*/
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//_@{
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/*_ array with the torsions
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*/
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vector<
QuadraticImproperTorsion
::Data> impropers_;
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QuadraticImproperTorsion
improper_parameters_;
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ResidueTorsions
improper_atoms_;
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//_@}
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};
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}
// namespace BALL
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#endif
// BALL_MOLMEC_CHARMM_CHARMMIMPROPERTORSION_H
BALL_CREATE
#define BALL_CREATE(name)
Definition
create.h:62
common.h
residueTorsions.h
quadraticImproperTorsion.h
forceField.h
forceFieldComponent.h
BALL
Definition
constants.h:13
BALL::CharmmImproperTorsion
Definition
charmmImproperTorsion.h:47
BALL::ForceField
Definition
forceField.h:86
BALL::ForceFieldComponent
Definition
forceFieldComponent.h:35
BALL::QuadraticImproperTorsion
Definition
quadraticImproperTorsion.h:29
BALL::ResidueTorsions
Definition
residueTorsions.h:34
BALL_EXPORT
#define BALL_EXPORT
Definition
COMMON/global.h:50
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