IMP Reference Guide  develop.c7bc4084d5,2021/01/22 The Integrative Modeling Platform
IMP::multifit::ComplementarityRestraint Class Reference

Compute the complementarity between two molecules. More...

#include <IMP/multifit/ComplementarityRestraint.h>

Inheritance diagram for IMP::multifit::ComplementarityRestraint:

## Detailed Description

Compute the complementarity between two molecules.

The score returned is infinity if the two molecules overlap by more than the value set for set_maximum_penetration_score() or if the two molecules are separated by more than set_maximum_separation().

Otherwise, the integral of the set_complementarity_value() value over a layer of thickness set_complementarity_thickness() around the molecule is returned.

Note
currently each of the particle lists must belong to exactly one rigid body. And, currently, each rigid body can only be associated with one list of particles (that is, there cannot be multiple restraints with different lists of particles that all belong to the same rigid body).
The restraint does not support derivatives.
The restraint pretty much only makes sense for use with Domino as it returns infinity for many cases. Monte Carlo might make sense with certain parameters.

Definition at line 40 of file ComplementarityRestraint.h.

## Public Member Functions

ComplementarityRestraint (const ParticlesTemp &a, const ParticlesTemp &b, std::string name="ComplementarityRestraint %1%")

virtual IMP::ModelObjectsTemp do_get_inputs () const

virtual std::string get_type_name () const

virtual ::IMP::VersionInfo get_version_info () const
Get information about the module and version of the object. More...

float get_voxel_size () const

void set_boundary_coefficient (double bc)

void set_complementarity_coefficient (double cc)

void set_complementarity_thickness (double th)

void set_complementarity_value (double th)

void set_interior_layer_thickness (double th)

void set_maximum_penetration (double d)

void set_maximum_penetration_score (double s)

void set_maximum_separation (double s)

void set_penetration_coefficient (double pc)

virtual double unprotected_evaluate (IMP::DerivativeAccumulator *accum) const

Public Member Functions inherited from IMP::Restraint
Restraint (Model *m, std::string name)

Perform the actual restraint scoring. More...

Restraintcreate_current_decomposition () const
Decompose this restraint into constituent terms for the current conf. More...

Restraintcreate_decomposition () const
Decompose this restraint into constituent terms. More...

virtual ScoringFunctioncreate_scoring_function (double weight=1.0, double max=NO_MAX) const
Create a scoring function with only this restraint. More...

virtual RestraintInfoget_dynamic_info () const

virtual double get_last_score () const

double get_score () const

virtual RestraintInfoget_static_info () const

bool get_was_good () const

void set_weight (Float weight)

Float get_weight () const

double get_maximum_score () const

void set_maximum_score (double s)

Public Member Functions inherited from IMP::ModelObject
ModelObject (Model *m, std::string name)

bool get_has_dependencies () const
Return whether this object has dependencies computed. More...

bool get_has_required_score_states () const
Return whether score states are computed. More...

ModelObjectsTemp get_inputs () const

ModelObjectsTemps get_interactions () const
Get the interacting sets induced by this ModelObject. More...

Modelget_model () const

ModelObjectsTemp get_outputs () const

const ScoreStatesTempget_required_score_states () const
Get the score states that are ancestors of this in the dependency graph. More...

void set_has_dependencies (bool tf)
Either invalidate the dependencies or ensure they are correct. More...

void set_has_required_score_states (bool tf)
Compute the required score states. More...

Public Member Functions inherited from IMP::Object
virtual void clear_caches ()

CheckLevel get_check_level () const

LogLevel get_log_level () const

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)

Protected Member Functions inherited from IMP::Restraint
virtual void do_add_score_and_derivatives (ScoreAccumulator sa) const
A restraint should override this to compute the score and derivatives. More...

virtual Restraints do_create_current_decomposition () const

virtual Restraints do_create_decomposition () const

ModelObjectsTemp do_get_outputs () const

Protected Member Functions inherited from IMP::ModelObject
virtual ModelObjectsTemps do_get_interactions () const

virtual void handle_set_has_required_score_states (bool)

Protected Member Functions inherited from IMP::Object
Object (std::string name)
Construct an object with the given name. More...

virtual void do_destroy ()

## Member Function Documentation

 virtual IMP::ModelObjectsTemp IMP::multifit::ComplementarityRestraint::do_get_inputs ( ) const
virtual

Get any Particle, Container or other ModelObjects read by this during evaluation. If you read everything in a container, you can just return that container.

Implements IMP::ModelObject.

 virtual ::IMP::VersionInfo IMP::multifit::ComplementarityRestraint::get_version_info ( ) const
virtual

Get information about the module and version of the object.

Reimplemented from IMP::Object.

Definition at line 84 of file ComplementarityRestraint.h.

 void IMP::multifit::ComplementarityRestraint::set_complementarity_thickness ( double th )

Set the thickness to use for the external complementarity layer.

Definition at line 60 of file ComplementarityRestraint.h.

 void IMP::multifit::ComplementarityRestraint::set_complementarity_value ( double th )

Set the value to use for external complementarity voxels.

Definition at line 66 of file ComplementarityRestraint.h.

 void IMP::multifit::ComplementarityRestraint::set_interior_layer_thickness ( double th )

Set the thickness of the interior layers.

Definition at line 68 of file ComplementarityRestraint.h.

 void IMP::multifit::ComplementarityRestraint::set_maximum_penetration ( double d )

Alternatively, you can bound the maximum allowed penetration.

Definition at line 54 of file ComplementarityRestraint.h.

 void IMP::multifit::ComplementarityRestraint::set_maximum_penetration_score ( double s )

If the two molecules have a penetration score of more than this, infinity is returned as the score. This score is roughly the number of cubic angstroms that the two molecules overlap (assuming only one internal layer).

Definition at line 49 of file ComplementarityRestraint.h.

 void IMP::multifit::ComplementarityRestraint::set_maximum_separation ( double s )

If the two molecules' bounding sphere surfaces are separated by more than this distance, infinity is returned.

Definition at line 58 of file ComplementarityRestraint.h.

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