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IMP Reference Guide
develop.7cb8855c60,2024/10/04
The Integrative Modeling Platform
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include
IMP
symmetry
version 20241004.develop.7cb8855c60
symmetry/BallMover.h
Go to the documentation of this file.
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/**
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* \file IMP/symmetry/BallMover.h
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* \brief A mover that keeps a particle in a box
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*
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* Copyright 2007-2022 IMP Inventors. All rights reserved.
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*
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*/
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#ifndef IMPSYMMETRY_BALL_MOVER_H
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#define IMPSYMMETRY_BALL_MOVER_H
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#include <IMP/symmetry/symmetry_config.h>
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#include <
IMP/core/MonteCarlo.h
>
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#include <
IMP/core/MonteCarloMover.h
>
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#include <
IMP/algebra.h
>
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IMPSYMMETRY_BEGIN_NAMESPACE
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//! Move a particle and keep it in the primitive cell of a periodic lattice
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class
IMPSYMMETRYEXPORT
BallMover
:
public
core::MonteCarloMover
{
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public
:
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/** The particle is moved within a primitive cell of a periodic lattice
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\param[in] p is the master particle
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\param[in] ps are the slave particles
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\param[in] max_tr is the maximum translation during a step
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\param[in] ctrs is a list of all cell centers
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\param[in] trs is the list of transformations from primitive to all cells
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*/
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BallMover
(
Particle
*p,
Particles
ps,
Float
max_tr,
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algebra::Vector3Ds
ctrs,
algebra::Transformation3Ds
trs);
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protected
:
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virtual
ModelObjectsTemp
do_get_inputs
()
const override
;
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virtual
core::MonteCarloMoverResult
do_propose
()
override
;
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virtual
void
do_reject
()
override
;
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IMP_OBJECT_METHODS
(
BallMover
);
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private
:
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//! Master particle
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IMP::PointerMember<Particle>
p_;
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//! List of slave particles
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Particles
ps_;
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//! Maximum translation
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Float
max_tr_;
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//! List of centers of all (including primitive) cells
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algebra::Vector3Ds
ctrs_;
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//! List of transformations from primitive to all (including primitive) cells
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algebra::Transformation3Ds
trs_;
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// master particle old coordinates
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algebra::Vector3D
oldcoord_;
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// slave particles old coordinates
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algebra::Vector3Ds
oldcoords_;
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};
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IMPSYMMETRY_END_NAMESPACE
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#endif
/* IMPSYMMETRY_BALL_MOVER_H */
MonteCarlo.h
Simple Monte Carlo optimizer.
IMP::symmetry::BallMover
Move a particle and keep it in the primitive cell of a periodic lattice.
Definition:
symmetry/BallMover.h:20
IMP_OBJECT_METHODS
#define IMP_OBJECT_METHODS(Name)
Define the basic things needed by any Object.
Definition:
object_macros.h:25
algebra.h
Include all non-deprecated headers in IMP.algebra.
IMP::core::MonteCarloMover::do_reject
virtual void do_reject()=0
Implement reset_proposed_move()
IMP::core::MonteCarloMoverResult
Return value of the MonteCarloMover::propose() function.
Definition:
MonteCarloMover.h:31
IMP::Vector< Pointer< Particle > >
IMP::core::MonteCarloMover
A base class for classes which perturb particles.
Definition:
MonteCarloMover.h:44
MonteCarloMover.h
The base class for movers for Monte Carlo optimization.
IMP::PointerMember
A smart pointer to a ref-counted Object that is a class member.
Definition:
Pointer.h:143
IMP::core::MonteCarloMover::do_propose
virtual MonteCarloMoverResult do_propose()=0
Implement propose_move()
IMP::algebra::Vector3D
VectorD< 3 > Vector3D
Definition:
VectorD.h:408
IMP::Float
double Float
Basic floating-point value (could be float, double...)
Definition:
types.h:19
IMP::Particle
Class to handle individual particles of a Model object.
Definition:
Particle.h:43
IMP::ModelObject::do_get_inputs
virtual ModelObjectsTemp do_get_inputs() const =0