IMP  2.0.1
The Integrative Modeling Platform
IMP::container::ClosePairContainer Class Reference

Return all close unordered pairs of particles taken from the SingletonContainer. More...

#include <IMP/container/ClosePairContainer.h>

+ Inheritance diagram for IMP::container::ClosePairContainer:

Public Member Functions

 ClosePairContainer (SingletonContainerAdaptor c, double distance_cutoff, double slack=1)
 Get the individual particles from the passed SingletonContainer.
 
 ClosePairContainer (SingletonContainerAdaptor c, double distance_cutoff, core::ClosePairsFinder *cpf, double slack=1)
 Get the individual particles from the passed SingletonContainer.
 
double get_slack () const
 
 IMP_PAIR_CONTAINER (ClosePairContainer)
 
void set_slack (double s)
 
- Public Member Functions inherited from IMP::kernel::PairContainer
void apply (const PairModifier *sm) const
 Apply a SingletonModifier to the contents.
 
void apply_generic (const PairModifier *m) const
 Just use apply() in the base class.
 
bool get_contains_particle_pair (ParticlePair v) const
 This function is very slow and you should think hard about using it. More...
 
virtual ParticleIndexPairs get_indexes () const =0
 
unsigned int get_number_of_particle_pairs () const
 
ParticlePair get_particle_pair (unsigned int i) const
 
ParticlePairsTemp get_particle_pairs () const
 
virtual ParticleIndexPairs get_range_indexes () const =0
 
- Public Member Functions inherited from IMP::kernel::Container
virtual void do_after_evaluate (DerivativeAccumulator *accpt)
 Reset changed status.
 
ModelObjectsTemp do_get_outputs () const
 containers don't have outputs
 
virtual ParticleIndexes get_all_possible_indexes () const =0
 Get contained particles. More...
 
ParticlesTemp get_all_possible_particles () const
 
bool get_is_changed () const
 
virtual bool get_is_decomposable () const
 
- Public Member Functions inherited from IMP::kernel::ScoreState
 ScoreState (Model *m, std::string name="ScoreState %1%")
 
void after_evaluate (DerivativeAccumulator *accpt)
 Do post evaluation work if needed.
 
void before_evaluate ()
 Force update of the structure.
 
ContainersTemp get_input_containers () const
 
ParticlesTemp get_input_particles () const
 
ContainersTemp get_output_containers () const
 
ParticlesTemp get_output_particles () const
 
- Public Member Functions inherited from IMP::kernel::ModelObject
 ModelObject (Model *m, std::string name)
 
ModelObjectsTemp get_inputs () const
 
ModelObjectsTemps get_interactions () const
 
Modelget_model () const
 
ModelObjectsTemp get_outputs () const
 
- Public Member Functions inherited from IMP::base::Object
virtual void clear_caches ()
 
virtual IMP::base::VersionInfo get_version_info () const =0
 Get information about the module and version of the object.
 
void set_check_level (CheckLevel l)
 
void set_log_level (LogLevel l)
 Set the logging level used in this object. More...
 
void set_was_used (bool tf) const
 
void show (std::ostream &out=std::cout) const
 
const std::string & get_name () const
 
void set_name (std::string name)
 

Related Functions

(Note that these are not member functions.)

typedef IMP::base::Vector
< IMP::base::WeakPointer
< ClosePairContainer > > 
ClosePairContainersTemp
 

Methods to control the set of filters

PairPredicate objects can be used as filters to prevent the addition of pairs to the container output list. Pairs for which the predicates evaluate to a non-zero value are excluded from the list.

void remove_pair_filter (PairPredicate *d)
 
void remove_pair_filters (const PairPredicates &d)
 
void set_pair_filters (const PairPredicates &ps)
 
void set_pair_filters_order (const PairPredicates &objs)
 
unsigned int add_pair_filter (PairPredicate *obj)
 
void add_pair_filters (const PairPredicates &objs)
 
void clear_pair_filters ()
 
unsigned int get_number_of_pair_filters () const
 
bool get_has_pair_filters ()
 
PairPredicateget_pair_filter (unsigned int i) const
 
PairPredicates get_pair_filters () const
 
void reserve_pair_filters (unsigned int sz)
 

Additional Inherited Members

- Public Types inherited from IMP::kernel::PairContainer
typedef ParticleIndexPair ContainedIndexType
 
typedef ParticleIndexPairs ContainedIndexTypes
 
typedef ParticlePair ContainedType
 
typedef ParticlePairsTemp ContainedTypes
 
- Protected Member Functions inherited from IMP::kernel::PairContainer
 PairContainer (Model *m, std::string name="PairContainer %1%")
 
virtual void do_apply (const PairModifier *sm) const =0
 
virtual bool do_get_provides_access () const
 

Detailed Description

The ClosePairContainer class maintains a list of particle pairs whose distance (opportunely defined by the decorator, eg., sphere surface distance for XYZR, and center-to-center distance for XYZ) is smaller than the distance_cutoff parameter. It is generally used to construct the non-bonded list for the excluded volume score, as well as electrostatic and van der Waals potential terms.

To increase the efficiency, the stored list actually includes all pairs that are closer than distance_cutoff + slack. This allows us to reuse the list and only recompute it when a particle moves more than slack. The class keeps track internally of how far the particles have moved using a score state, and is also updated via a score state. A too small a slack value can slow things down because the non-bonded list will be updated frequently. Also, a too large a slack value generates many particle pairs whose score is zero, thereby unnecessarily slowing down the score calculation. As a result, it may be useful to experiment with the parameter. You may wish to use the get_slack_estimate() function to help with this experimentation.

Note
The non-bonded list will contain pairs that are further than distance_cutoff apart. If you use an IMP::PairScore with the generated list of pairs, make sure the IMP::PairScore is 0 for distances beyond the distance_cutoff.
As with any invariant in IMP, the contents of the container will only be value during restraint evaluation, or immediately following a call to Model::update().
Here is a simple example of using this for a nonbonded list
## \example container/nonbonded_interactions.py
## This example shows how to set up an excluded volume restraint for a set of XYZRDecorator-style particles.

import IMP
import IMP.core
import IMP.atom
import IMP.container

# This example addes a restraint on nonbonded interactions
# after excluding a set of bonded interactions.

m= IMP.Model()
# The set of particles
ps = IMP.container.ListSingletonContainer(IMP.core.create_xyzr_particles(m, 20, 1.0))

# create a bond between two particles
bd0= IMP.atom.Bonded.setup_particle(ps.get_particle(0))
bd1= IMP.atom.Bonded.setup_particle(ps.get_particle(1))
IMP.atom.create_custom_bond(bd0, bd1, 2.0)

# Set up the nonbonded list for all pairs at are touching
# and let things move 3 before updating the list
nbl= IMP.container.ClosePairContainer(ps, 0.0, 3.0)
nbl.add_pair_filter(IMP.atom.BondedPairFilter())

# Set up excluded volume
sdps= IMP.core.SoftSpherePairScore(1)
evr= IMP.container.PairsRestraint(sdps, nbl)
m.add_restraint(evr)

# Set up optimizer
o= IMP.core.ConjugateGradients()
o.set_model(m)

o.optimize(1000)
See Also
CloseBipartitePairContainer
core::ClosePairsFinder

Definition at line 60 of file ClosePairContainer.h.

Friends And Related Function Documentation

Pass a set of objects.

Definition at line 98 of file ClosePairContainer.h.


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