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IMP Reference Guide  develop.e1fe35f,2019/09/16
The Integrative Modeling Platform
IMP::RestraintSet Class Reference

Object used to hold a set of restraints. More...

#include "IMP/RestraintSet.h"

+ Inheritance diagram for IMP::RestraintSet:

Detailed Description

Object used to hold a set of restraints.

RestraintSets allow one to define a tree of restraints and to weight various restraints. Upon evaluation, all of the restraints in RestraintSets that have been added to the model are evaluated using the provided weight (weights are multiplicative when RestraintSets are nested).

If the weight is 0, the restraints are not evaluated.

Note
Restraints can belong to multiple RestraintSets. The total effect is simply one of adding up the weights.
Advanced:

Talk to Daniel if you want to inherit from RestraintSet.

Definition at line 36 of file RestraintSet.h.

Public Member Functions

 RestraintSet (Model *m, double weight, const std::string &name="RestraintSet %1%")
 Create an empty set that is registered with the model. More...
 
 RestraintSet (Model *m, const std::string &name="RestraintSet %1%")
 Create an empty set that is registered with the model. More...
 
 RestraintSet (const RestraintsTemp &rs, double weight, const std::string &name="RestraintSet %1%")
 Create a set that is registered with the model. More...
 
double get_last_score () const
 
std::pair< RestraintsTemp,
RestraintSetsTemp
get_non_sets_and_sets () const
 Divide the list of contained restraints into non-sets and sets. More...
 
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...
 
double unprotected_evaluate (DerivativeAccumulator *da) const
 
- Public Member Functions inherited from IMP::Restraint
 Restraint (Model *m, std::string name)
 
void add_score_and_derivatives (ScoreAccumulator sa) const
 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
 
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)
 

Methods to control the nested Restraint objects

This container manages a set of Restraint objects. To manipulate the stored set use the methods below.

void remove_restraint (Restraint *d)
 
void remove_restraints (const Restraints &d)
 
void set_restraints (const Restraints &ps)
 
void set_restraints_order (const Restraints &objs)
 
unsigned int add_restraint (Restraint *obj)
 
void add_restraints (const Restraints &objs)
 
void clear_restraints ()
 
unsigned int get_number_of_restraints () const
 
bool get_has_restraints ()
 
Restraintget_restraint (unsigned int i) const
 
Restraints get_restraints () const
 
void reserve_restraints (unsigned int sz)
 

Additional Inherited Members

- 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 ModelObjectsTemp do_get_inputs () const =0
 
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 ()
 

Constructor & Destructor Documentation

IMP::RestraintSet::RestraintSet ( Model m,
double  weight,
const std::string &  name = "RestraintSet %1%" 
)

Create an empty set that is registered with the model.

IMP::RestraintSet::RestraintSet ( Model m,
const std::string &  name = "RestraintSet %1%" 
)

Create an empty set that is registered with the model.

IMP::RestraintSet::RestraintSet ( const RestraintsTemp rs,
double  weight,
const std::string &  name = "RestraintSet %1%" 
)

Create a set that is registered with the model.

Member Function Documentation

double IMP::RestraintSet::get_last_score ( ) const
virtual

Return the (unweighted) score for this restraint last time it was evaluated.

Note
If some sort of special evaluation (eg Model::evaluate_if_good()) was the last call, the score, if larger than the max, is not accurate.

Reimplemented from IMP::Restraint.

std::pair<RestraintsTemp, RestraintSetsTemp> IMP::RestraintSet::get_non_sets_and_sets ( ) const

Divide the list of contained restraints into non-sets and sets.

Returns
a list of all contained Restraints that are not also RestraintSets, and another list of contained RestraintSets.
virtual ::IMP::VersionInfo IMP::RestraintSet::get_version_info ( ) const
virtual

Get information about the module and version of the object.

Reimplemented from IMP::Object.

Reimplemented in IMP::isd::LogWrapper.

Definition at line 53 of file RestraintSet.h.


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