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IMP Reference Guide  2.7.0
The Integrative Modeling Platform
IMP::atom::CAAngleRestraint Class Reference

Angle restraint between three residues in CA-only representation. More...

#include <IMP/atom/CAAngleRestraint.h>

+ Inheritance diagram for IMP::atom::CAAngleRestraint:

Detailed Description

Angle restraint between three residues in CA-only representation.

This restraint is designed to be used in conjunction with a CA-only representation; each restraint is applied to three CA atoms that correspond to three residues that are adjacent in sequence. A simple statistical potential is applied to score the angle. Currently, no splining or other smoothing is done and no derivatives are calculated.

Definition at line 29 of file CAAngleRestraint.h.

Public Member Functions

 CAAngleRestraint (Model *m, ParticleIndexAdaptor p1, ParticleIndexAdaptor p2, ParticleIndexAdaptor p3, Floats phi0, Floats score)
 Create the angle restraint. More...
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...
virtual double unprotected_evaluate (IMP::DerivativeAccumulator *accum) 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 double get_last_score () const
double get_score () 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)

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 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::atom::CAAngleRestraint::CAAngleRestraint ( Model m,
ParticleIndexAdaptor  p1,
ParticleIndexAdaptor  p2,
ParticleIndexAdaptor  p3,
Floats  phi0,
Floats  score 

Create the angle restraint.

The value of the restraint is simply score[n] where phi0[n] is the closest angle in phi0 to that between p1-p2-p3.

[in]p1First CA atom (in previous residue)
[in]p2Second CA atom (in current residue)
[in]p3Third CA atom (in next residue)
[in]phi0List of angles for which scores are available
[in]scoreList of scores that correspond to phi0

Member Function Documentation

virtual IMP::ModelObjectsTemp IMP::atom::CAAngleRestraint::do_get_inputs ( ) const

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::atom::CAAngleRestraint::get_version_info ( ) const

Get information about the module and version of the object.

Reimplemented from IMP::Object.

Definition at line 49 of file CAAngleRestraint.h.

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