BALL
1.5.0
include
BALL
MOLMEC
MDSIMULATION
microCanonicalMD.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: microCanonicalMD.h,v 1.25 2005/12/23 17:01:53 amoll Exp $
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//
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#ifndef BALL_MOLMEC_MDSIMULATION_MICROCANONICALMD_H
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#define BALL_MOLMEC_MDSIMULATION_MICROCANONICALMD_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
MicroCanonicalMD
:
public
MolecularDynamics
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{
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public
:
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struct
AuxFactors
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{
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double
factor1,
factor2
;
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};
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BALL_CREATE
(
MicroCanonicalMD
)
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MicroCanonicalMD
();
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MicroCanonicalMD
(
ForceField
&myforcefield);
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MicroCanonicalMD
(
ForceField
&myforcefield,
SnapShotManager
*ssm);
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MicroCanonicalMD
(
ForceField
&myforcefield,
SnapShotManager
*ssm,
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const
Options
&myoptions);
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MicroCanonicalMD
(
const
MicroCanonicalMD
& rhs);
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virtual
~
MicroCanonicalMD
();
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MicroCanonicalMD
&operator=(
const
MicroCanonicalMD
&rhs);
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virtual
bool
setup(
ForceField
&myforcefield,
SnapShotManager
*ssm);
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virtual
bool
setup(
ForceField
&myforcefield,
SnapShotManager
*ssm,
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const
Options
&myoptions);
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virtual
bool
specificSetup();
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virtual
void
setTimeStep(
double
step);
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virtual
bool
simulateIterations(
Size
number,
bool
restart =
false
);
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protected
:
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/*_ @name Protected methods
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*/
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//_@{
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/*_ A protected method for calculating some
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factors that are needed all the time
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*/
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void
calculateFactors();
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//_@}
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/*_ @name Protected Attributes
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*/
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//_@{
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/*_ This vector contains special, precomputed factors
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*/
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vector<AuxFactors>
mass_factor_
;
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//_@}
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};
// end of class MicroCanonicalMD
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}
// end of namespace BALL
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#endif // BALL_MOLMEC_MDSIMULATION_MICROCANONICALMD_H
BALL::Options
Definition:
options.h:46
BALL_EXPORT
#define BALL_EXPORT
Definition:
COMMON/global.h:50
BALL::MicroCanonicalMD::AuxFactors
Definition:
microCanonicalMD.h:31
BALL::ForceField
Definition:
forceField.h:85
BALL_SIZE_TYPE
BALL::MicroCanonicalMD::mass_factor_
vector< AuxFactors > mass_factor_
Definition:
microCanonicalMD.h:131
BALL
Definition:
constants.h:12
BALL::MicroCanonicalMD::AuxFactors::factor2
double factor2
Definition:
microCanonicalMD.h:33
BALL::MolecularDynamics
Definition:
molecularDynamics.h:42
BALL::MicroCanonicalMD
Definition:
microCanonicalMD.h:24
molecularDynamics.h
BALL::SnapShotManager
Definition:
snapShotManager.h:33
BALL_CREATE
#define BALL_CREATE(name)
Definition:
create.h:62
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