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IMP Reference Guide
2.20.2
The Integrative Modeling Platform
IMP Manual
Reference Guide
Tutorial Index
Modules
Classes
Examples
include
IMP
kinematics
version 2.20.2
CCDLoopClosure.h
Go to the documentation of this file.
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/**
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* \file IMP/kinematics/CCDLoopClosure.h
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* \brief
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*
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* \authors Dina Schneidman, Yannick Spill
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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 IMPKINEMATICS_CCD_LOOP_CLOSURE_H
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#define IMPKINEMATICS_CCD_LOOP_CLOSURE_H
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#include <IMP/kinematics/kinematics_config.h>
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#include <
IMP/kinematics/revolute_joints.h
>
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#include <
IMP/algebra/Vector3D.h
>
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IMPKINEMATICS_BEGIN_NAMESPACE
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//! CCD loop closure
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/** see Canutescu and Dunbrack, Protein Science
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*/
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class
IMPKINEMATICSEXPORT
CCDLoopClosure
{
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public
:
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//! Constructor.
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/** F1-3 are the target points for closed loop
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M1-3 are the points in the model
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*/
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CCDLoopClosure
(
DihedralAngleRevoluteJoints
joints,
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const
algebra::Vector3D
& F1,
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const
algebra::Vector3D
& F2,
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const
algebra::Vector3D
& F3,
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core::XYZ
M1,
core::XYZ
M2,
core::XYZ
M3);
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bool
close_loop();
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private
:
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// computes the distance between target and mobile loop anchors
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double
distance_function_S()
const
;
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void
optimize_joint(
unsigned
int
joint_id);
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private
:
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DihedralAngleRevoluteJoints
joints_;
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algebra::Vector3D
F1_, F2_, F3_;
// target loop anchors
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core::XYZ
M1_, M2_, M3_;
// mobile version of loop anchors
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};
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IMPKINEMATICS_END_NAMESPACE
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#endif
/* IMPKINEMATICS_CCD_LOOP_CLOSURE_H */
IMP::kinematics::CCDLoopClosure
CCD loop closure.
Definition:
CCDLoopClosure.h:22
IMP::Vector< IMP::Pointer< DihedralAngleRevoluteJoint > >
IMP::core::XYZ
A decorator for a particle with x,y,z coordinates.
Definition:
XYZ.h:30
IMP::algebra::Vector3D
VectorD< 3 > Vector3D
Definition:
VectorD.h:425
Vector3D.h
Simple 3D vector class.
revolute_joints.h
functionality for defining various revolute kinematic joints between rigid bodies as part of a kinema...