IMP  2.4.0
The Integrative Modeling Platform
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IMP::isd::CysteineCrossLinkRestraint Class Reference

A restraint for cysteine cross-linking data. More...

#include <IMP/isd/CysteineCrossLinkRestraint.h>

+ Inheritance diagram for IMP::isd::CysteineCrossLinkRestraint:

Detailed Description

A restraint for cysteine cross-linking data.

It models the frequency fexp derived from gel separation of cross-linked complexes. The experimental frequency fexp is derived as the fraction of dimeric versus monomeric complex, upon cysteine cross-linking. The forward model is derived from free energy calculations. The likelyhood is modeled as a normal distribution function truncated over the interval [0,1]. To contruct the restraint, the class CysteineCrossLinkData and CrossLinkData have to be initialized (see for instance Input parameters and constructor. There are two different constructors p1 and p2 are the two cross-linked sites. \( \beta \) is the beta parameter in the distribution function. The \( \alpha \) parameter is constrained by the condition that the variance is gaussian by the formula \( \omega \) is a scale factor for the beta parameter, to allow for outlier detection. Usage: Construct the ambiguous set using CysteineCrossLinkRestraint( \( \beta \), \( \omega \), xlyield, \( f_{exp} \)) method. The model frequencies of each individual copy are summed, weighted and multiplied by the unknown crosslink yield (epsilon). Pass individual cross-linked pairs to add_contribution(p0, p1, w) command, where "w" is a state weight parameter.

Definition at line 44 of file CysteineCrossLinkRestraint.h.

Public Member Functions

 CysteineCrossLinkRestraint (kernel::Particle *beta, kernel::Particle *sigma, kernel::Particle *epsilon, kernel::Particle *weight, CrossLinkData *data, double fexp)
 Create the restraint. More...
 CysteineCrossLinkRestraint (kernel::Particle *beta, kernel::Particle *sigma, kernel::Particle *epsilon, kernel::Particle *weight, CrossLinkData *data, CysteineCrossLinkData *ccldata)
void add_contribution (kernel::Particle *p1, kernel::Particle *p2)
void add_contribution (kernel::Particles p1, kernel::Particles p2)
do_get_inputs () const
algebra::Vector3D get_CB_coordinates (const kernel::Particles &ps) const
Floats get_distances () const
Floats get_frequencies () const
double get_model_frequency () const
double get_normal_pdf (double mean, double sigma, double x) const
unsigned get_number_of_contributions () const
double get_probability () const
double get_standard_error () const
double get_truncated_normalization (double mean, double sigma) const
virtual std::string get_type_name () const
virtual ::IMP::base::VersionInfo get_version_info () const
 Get information about the module and version of the object. More...
virtual double unprotected_evaluate (IMP::kernel::DerivativeAccumulator *accum) const
- Public Member Functions inherited from IMP::kernel::Restraint
 Restraint (kernel::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::kernel::ModelObject
 ModelObject (kernel::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::base::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::kernel::Restraint
virtual void do_add_score_and_derivatives (ScoreAccumulator sa) const
virtual Restraints do_create_current_decomposition () const
virtual Restraints do_create_decomposition () const
ModelObjectsTemp do_get_outputs () const
- Protected Member Functions inherited from IMP::kernel::ModelObject
virtual ModelObjectsTemps do_get_interactions () const
virtual void handle_set_has_required_score_states (bool)
- Protected Member Functions inherited from IMP::base::Object
 Object (std::string name)
 Construct an object with the given name. More...
virtual void do_destroy ()

Constructor & Destructor Documentation

IMP::isd::CysteineCrossLinkRestraint::CysteineCrossLinkRestraint ( kernel::Particle beta,
kernel::Particle sigma,
kernel::Particle epsilon,
kernel::Particle weight,
CrossLinkData data,
double  fexp 

Create the restraint.

kernel::Restraints should store the particles they are to act on, preferably in a Singleton or PairContainer as appropriate.

Member Function Documentation

virtual IMP::kernel::ModelObjectsTemp IMP::isd::CysteineCrossLinkRestraint::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::kernel::ModelObject.

virtual ::IMP::base::VersionInfo IMP::isd::CysteineCrossLinkRestraint::get_version_info ( ) const

Get information about the module and version of the object.

Reimplemented from IMP::base::Object.

Definition at line 101 of file CysteineCrossLinkRestraint.h.

virtual double IMP::isd::CysteineCrossLinkRestraint::unprotected_evaluate ( IMP::kernel::DerivativeAccumulator accum) const

This macro declares the basic needed methods: evaluate and show

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