IMP::container::PairsConstraint Class Reference

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Detailed Description

Apply a PairFunction to a PairContainer to maintain an invariant.

The score state is passed up to two PairModifiers, one to apply before evaluation and the other after. The one after should take a DerivativeAccumulator as its last argument for PairModifier::apply() and will only be called if the score was computed with derivatives.

An example showing a how to use such a score state to maintain a cover of the atoms of a protein by a sphere per residue.

import IMP
import IMP.core
import IMP.atom
import IMP.atom
import IMP.helper

m= IMP.Model()
prot= IMP.atom.read_pdb(IMP.core.get_example_path('example_protein.pdb'), m)
res= IMP.atom.get_by_type(prot, IMP.atom.RESIDUE_TYPE)
for p in res:
    IMP.core.XYZR.setup_particle(p.get_particle())
mtr=IMP.atom.Hierarchy.get_traits()
pr= IMP.core.ChildrenRefiner(mtr)
for r in res:
    IMP.core.Cover.setup_particle(r.get_particle(), pr)
m.evaluate(False)

See also:

PairConstraint

Inheritance diagram for IMP::container::PairsConstraint:

[legend]

Public Member Functions
virtual std::string	get_type_name () const
virtual ::IMP::VersionInfo	get_version_info () const
	PairsConstraint (PairContainer *c, PairModifier *before, PairModifier *after, std::string name="PairConstraint %1%")
void	set_after_evaluate_modifier (PairModifier *f)
	Apply this modifier to all the elements after an evaluate.
void	set_before_evaluate_modifier (PairModifier *f)
	Apply this modifier to all the elements before an evaluate.
Protected Member Functions
void	do_update_attributes ()
void	do_update_derivatives (DerivativeAccumulator *da)
virtual ContainersTemp	get_input_containers () const
virtual ParticlesTemp	get_input_particles () const
virtual ParticlesList	get_interacting_particles () const
virtual ContainersTemp	get_output_containers () const
virtual ParticlesTemp	get_output_particles () const
Friends
template<class T >
void	IMP::internal::unref (T *)

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Constructor & Destructor Documentation

IMP::container::PairsConstraint::PairsConstraint	(	PairContainer *	c,
		PairModifier *	before,
		PairModifier *	after,
		std::string	name = "PairConstraint %1%"
	)

Parameters:

[in]	c	The Container to hold the elements to process
[in]	before	The PairModifier to apply to all elements before evaluate.
[in]	after	The PairModifier to apply to all elements after evaluate.
[in]	name	The object name

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The documentation for this class was generated from the following files:

• PairsConstraint.h
• container/__init__.py