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IMP Reference Guide
2.14.0
The Integrative Modeling Platform
IMP Manual
Reference Guide
Tutorial Index
Modules
Classes
Examples
include
IMP
spb
version 2.14.0
CellMover.h
Go to the documentation of this file.
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/**
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* \file IMP/spb/CellMover.h
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* \brief A mover that transform a rigid body
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*
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* Copyright 2007-2020 IMP Inventors. All rights reserved.
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*
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*/
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#ifndef IMPSPB_CELL_MOVER_H
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#define IMPSPB_CELL_MOVER_H
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#include <
IMP/SingletonContainer.h
>
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#include <
IMP/algebra/Transformation3D.h
>
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#include <
IMP/algebra/Vector3D.h
>
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#include <
IMP/core/MonteCarloMover.h
>
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#include <
IMP/core/rigid_bodies.h
>
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#include "spb_config.h"
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IMPSPB_BEGIN_NAMESPACE
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//! Apply a mover that moves particles inside the unit cell.
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/** The mover takes into account the fact that the unit cell size
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changes from one step to the next.
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*/
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class
IMPSPBEXPORT
CellMover
:
public
core::MonteCarloMover
{
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public
:
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CellMover
(
Particle
*p,
Particles
ps,
Float
max_translation);
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// IMP_MOVER(CellMover);
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protected
:
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virtual
core::MonteCarloMoverResult
do_propose
()
IMP_OVERRIDE
;
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virtual
void
do_reject
()
IMP_OVERRIDE
;
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virtual
IMP::ModelObjectsTemp
do_get_inputs
()
const
IMP_OVERRIDE
;
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IMP_OBJECT_METHODS
(
CellMover
);
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IMP_SHOWABLE
(
CellMover
);
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private
:
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Float
old_scale_;
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algebra::Vector3Ds
oldcoords_;
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algebra::Transformation3Ds
oldtrs_;
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IMP::PointerMember<IMP::Particle>
p_;
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Particles
ps_;
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Float
max_translation_;
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Particles
ps_norb_;
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std::vector<core::RigidBody> rbs_;
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Particles
get_particles
(
Particles
ps);
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std::vector<core::RigidBody> get_rigid_bodies(
Particles
ps);
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algebra::Vector3D
get_transformed(
Float
cf,
algebra::Vector3D
oc);
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};
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IMPSPB_END_NAMESPACE
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#endif
/* IMPSPB_CELL_MOVER_H */
SingletonContainer.h
A container for Singletons.
IMP_OBJECT_METHODS
#define IMP_OBJECT_METHODS(Name)
Define the basic things needed by any Object.
Definition:
object_macros.h:25
IMP::get_particles
ParticlesTemp get_particles(Model *m, const ParticleIndexes &ps)
IMP_SHOWABLE
#define IMP_SHOWABLE(Name)
Definition:
showable_macros.h:40
IMP::core::MonteCarloMover::do_reject
virtual void do_reject()=0
Implement reset_proposed_move()
IMP::spb::CellMover
Apply a mover that moves particles inside the unit cell.
Definition:
CellMover.h:25
IMP::core::MonteCarloMoverResult
Return value of the MonteCarloMover::propose() function.
Definition:
MonteCarloMover.h:29
IMP::Vector< Pointer< Particle > >
IMP::core::MonteCarloMover
A base class for classes which perturb particles.
Definition:
MonteCarloMover.h:42
rigid_bodies.h
functionality for defining rigid bodies
MonteCarloMover.h
The base class for movers for Monte Carlo optimization.
IMP::PointerMember< IMP::Particle >
IMP::core::MonteCarloMover::do_propose
virtual MonteCarloMoverResult do_propose()=0
Implement propose_move()
Transformation3D.h
Simple 3D transformation class.
IMP::algebra::Vector3D
VectorD< 3 > Vector3D
Definition:
VectorD.h:421
IMP::Float
double Float
Basic floating-point value (could be float, double...)
Definition:
types.h:20
Vector3D.h
Simple 3D vector class.
IMP::Particle
Class to handle individual particles of a Model object.
Definition:
Particle.h:41
IMP::ModelObject::do_get_inputs
virtual ModelObjectsTemp do_get_inputs() const =0
IMP_OVERRIDE
#define IMP_OVERRIDE
Cause a compile error if this method does not override a parent method.
Definition:
compiler_macros.h:78