home
about
news
download
doc
source
systems
tests
bugs
contact
IMP Reference Guide
2.6.1
The Integrative Modeling Platform
IMP Manual
Reference Guide
Modules
Classes
Examples
include
IMP
symmetry
symmetry/RigidBodyMover.h
Go to the documentation of this file.
1
/**
2
* \file IMP/symmetry/RigidBodyMover.h
3
* \brief A mover that keeps a rigid body in a box
4
*
5
* Copyright 2007-2016 IMP Inventors. All rights reserved.
6
*
7
*/
8
9
#ifndef IMPSYMMETRY_RIGID_BODY_MOVER_H
10
#define IMPSYMMETRY_RIGID_BODY_MOVER_H
11
12
#include "symmetry_config.h"
13
#include <
IMP/core/MonteCarlo.h
>
14
#include <
IMP/core/MonteCarloMover.h
>
15
#include <
IMP/algebra/Vector3D.h
>
16
#include <
IMP/algebra/Transformation3D.h
>
17
#include <
IMP/SingletonContainer.h
>
18
#include <
IMP/core/rigid_bodies.h
>
19
20
IMPSYMMETRY_BEGIN_NAMESPACE
21
22
//! Move a rigid body and keep it in the primitive cell of a periodic lattice
23
class
IMPSYMMETRYEXPORT
RigidBodyMover
:
public
core::MonteCarloMover
{
24
public
:
25
/** The rigid body is rotated and translated to move
26
\param[in] d is the master rigid body decorator
27
\param[in] ps are the slave particles
28
\param[in] max_tr is the maximum translation during a step
29
\param[in] max_ang is the maximum rotation angle in radians
30
\param[in] ctrs is a list of all cell centers
31
\param[in] trs is the list of transformations from primitive to all cells
32
*/
33
RigidBodyMover
(
core::RigidBody
d,
Particles
ps,
Float
max_tr,
34
Float
max_ang,
algebra::Vector3Ds
ctrs,
35
algebra::Transformation3Ds
trs);
36
37
protected
:
38
virtual
ModelObjectsTemp
do_get_inputs
()
const
IMP_OVERRIDE
;
39
virtual
core::MonteCarloMoverResult
do_propose
()
IMP_OVERRIDE
;
40
virtual
void
do_reject
()
IMP_OVERRIDE
;
41
IMP_OBJECT_METHODS
(
RigidBodyMover
);
42
43
private
:
44
core::RigidBody
d_;
45
Particles
ps_;
46
Float
max_tr_;
47
Float
max_ang_;
48
algebra::Vector3Ds
ctrs_;
49
algebra::Transformation3Ds
trs_;
50
Particles
ps_norb_;
51
std::vector<core::RigidBody> rbs_;
52
algebra::Transformation3D
oldtr_;
53
algebra::Vector3Ds
oldcoords_;
54
algebra::Transformation3Ds
oldtrs_;
55
56
Particles
get_particles
(
Particles
ps);
57
std::vector<core::RigidBody> get_rigid_bodies(
Particles
ps);
58
};
59
60
IMPSYMMETRY_END_NAMESPACE
61
62
#endif
/* IMPSYMMETRY_RIGID_BODY_MOVER_H */
IMP::algebra::Transformation3D
Simple 3D transformation class.
Definition:
Transformation3D.h:30
IMP::symmetry::RigidBodyMover
Move a rigid body and keep it in the primitive cell of a periodic lattice.
Definition:
symmetry/RigidBodyMover.h:23
SingletonContainer.h
A container for Singletons.
MonteCarlo.h
Simple Monte Carlo optimizer.
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::core::MonteCarloMover::do_reject
virtual void do_reject()=0
Implement reset_proposed_move()
IMP::core::MonteCarloMoverResult
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 MC optimization.
IMP::core::MonteCarloMover::do_propose
virtual MonteCarloMoverResult do_propose()=0
Implement propose_move()
Transformation3D.h
Simple 3D transformation class.
IMP::Float
double Float
Basic floating-point value (could be float, double...)
Definition:
types.h:20
Vector3D.h
Simple 3D vector class.
IMP::core::RigidBody
A decorator for a rigid body.
Definition:
rigid_bodies.h:75
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:80