BALL
1.5.0
include
BALL
MOLMEC
MDSIMULATION
canonicalMD.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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// $Id: canonicalMD.h,v 1.27 2005/12/23 17:01:52 amoll Exp $
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//
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#ifndef BALL_MOLMEC_MDSIMULATION_CANONICALMD_H
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#define BALL_MOLMEC_MDSIMULATION_CANONICALMD_H
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#ifndef BALL_MOLMEC_MDSIMULATION_MOLECULARDYNAMICS_H
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# include <
BALL/MOLMEC/MDSIMULATION/molecularDynamics.h
>
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#endif
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namespace
BALL
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{
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class
BALL_EXPORT
CanonicalMD
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:
public
MolecularDynamics
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{
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public
:
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BALL_CREATE
(
CanonicalMD
)
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CanonicalMD
() ;
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CanonicalMD
(
ForceField
& myforcefield) ;
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CanonicalMD
(
ForceField
& force_field,
SnapShotManager
* ssm) ;
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CanonicalMD
(
ForceField
& myforcefield,
SnapShotManager
* ssm,
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const
Options
& options) ;
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CanonicalMD
(const
CanonicalMD
& rhs) ;
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virtual ~
CanonicalMD
() ;
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CanonicalMD
&operator = (const
CanonicalMD
& rhs) ;
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virtual
bool
setup(
ForceField
& force_field,
SnapShotManager
* ssm = 0)
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;
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virtual
bool
setup(
ForceField
& force_field,
SnapShotManager
* ssm,
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const
Options
& options)
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;
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virtual
bool
specificSetup() ;
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void
setBathRelaxationTime(
double
time) ;
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double
getBathRelaxationTime() const ;
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virtual
void
setTimeStep(
double
time) ;
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virtual
bool
simulateIterations(
Size
number,
bool
restart = false) ;
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protected:
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struct
AuxFactors
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{
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double
factor1
;
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double
factor2
;
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};
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void
calculateFactors_
() ;
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double
bath_relaxation_time_
;
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std::vector<AuxFactors>
mass_factor_
;
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//_@}
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};
//class CanonicalMD
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}
// namespace BALL
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#endif // BALL_MOLMEC_MDSIMULATION_CANONICALMD_H
BALL_EXPORT
#define BALL_EXPORT
Definition:
COMMON/global.h:50
BALL::Options
Definition:
options.h:48
BALL::CanonicalMD
Definition:
canonicalMD.h:32
BALL::CanonicalMD::calculateFactors_
void calculateFactors_()
BALL::CanonicalMD::AuxFactors::factor1
double factor1
Definition:
canonicalMD.h:144
BALL::CanonicalMD::bath_relaxation_time_
double bath_relaxation_time_
The coupling parameter to the heat bath.
Definition:
canonicalMD.h:160
BALL
Definition:
constants.h:13
BALL::CanonicalMD::AuxFactors::factor2
double factor2
Definition:
canonicalMD.h:145
BALL::SnapShotManager
Definition:
snapShotManager.h:34
BALL_SIZE_TYPE
BALL::CanonicalMD::mass_factor_
std::vector< AuxFactors > mass_factor_
This vector contains special precomputed factors.
Definition:
canonicalMD.h:163
molecularDynamics.h
BALL_CREATE
#define BALL_CREATE(name)
Definition:
create.h:62
BALL::ForceField
Definition:
forceField.h:86
BALL::CanonicalMD::AuxFactors
Helper class containing auxiliary factors.
Definition:
canonicalMD.h:143
BALL::MolecularDynamics
Definition:
molecularDynamics.h:43
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