IMP Reference Guide
develop.7cb8855c60,2024/10/04
The Integrative Modeling Platform
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Restrain the diameter of a set of points. More...
#include <IMP/example/ExampleComplexRestraint.h>
Restrain the diameter of a set of points.
This restraint shows how to write a restraint that includes a ScoreState which is needed to compute some invariant.
The source code is as follows:
Definition at line 33 of file ExampleComplexRestraint.h.
Public Member Functions | |
ExampleComplexRestraint (UnaryFunction *f, SingletonContainer *sc, Float diameter, std::string name="ExampleComplexRestraint%1%") | |
Use f to restrain particles in sc to be within diameter of one another. More... | |
virtual IMP::ModelObjectsTemp | do_get_inputs () const override |
virtual std::string | get_type_name () const override |
virtual ::IMP::VersionInfo | get_version_info () const override |
Get information about the module and version of the object. More... | |
virtual double | unprotected_evaluate (IMP::DerivativeAccumulator *accum) const override |
Return the unweighted score for the restraint. More... | |
Public Member Functions inherited from IMP::Restraint | |
Restraint (Model *m, std::string name) | |
Create a restraint and register it with the model. More... | |
Restraint () | |
Default constructor. More... | |
Restraint * | create_current_decomposition () const |
Decompose this restraint into constituent terms for the current conf. More... | |
Restraint * | create_decomposition () const |
Decompose this restraint into constituent terms. More... | |
virtual ScoringFunction * | create_scoring_function (double weight=1.0, double max=NO_MAX) const |
Create a scoring function with only this restraint. More... | |
virtual RestraintInfo * | get_dynamic_info () const |
bool | get_is_aggregate () const |
Return whether this restraint wraps a number of other restraints. More... | |
double | get_last_last_score () const |
Get the unweighted score from the last-but-one time it was evaluated. More... | |
virtual double | get_last_score () const |
double | get_score () const |
virtual RestraintInfo * | get_static_info () const |
bool | get_was_good () const |
double | evaluate (bool calc_derivs) const |
double | evaluate_moved (bool calc_derivs, const ParticleIndexes &moved_pis, const ParticleIndexes &reset_pis) const |
double | evaluate_moved_if_below (bool calc_derivatives, const ParticleIndexes &moved_pis, const ParticleIndexes &reset_pis, double max) const |
double | evaluate_moved_if_good (bool calc_derivatives, const ParticleIndexes &moved_pis, const ParticleIndexes &reset_pis) const |
double | evaluate_if_good (bool calc_derivatives) const |
double | evaluate_if_below (bool calc_derivatives, double max) const |
virtual double | unprotected_evaluate_moved (DerivativeAccumulator *da, const ParticleIndexes &moved_pis, const ParticleIndexes &reset_pis) const |
Return the unweighted score, taking moving particles into account. More... | |
virtual double | unprotected_evaluate_if_good (DerivativeAccumulator *da, double max) const |
virtual double | unprotected_evaluate_if_below (DerivativeAccumulator *da, double max) const |
The function calling this will treat any score >= max as bad. More... | |
virtual double | unprotected_evaluate_moved_if_below (DerivativeAccumulator *da, const ParticleIndexes &moved_pis, const ParticleIndexes &reset_pis, double max) const |
virtual double | unprotected_evaluate_moved_if_good (DerivativeAccumulator *da, const ParticleIndexes &moved_pis, const ParticleIndexes &reset_pis, double max) 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... | |
Model * | get_model () const |
ModelObjectsTemp | get_outputs () const |
const ScoreStatesTemp & | get_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 |
virtual void | do_add_score_and_derivatives_moved (ScoreAccumulator sa, const ParticleIndexes &moved_pis, const ParticleIndexes &reset_pis) const |
virtual Restraints | do_create_current_decomposition () const |
virtual Restraints | do_create_decomposition () const |
ModelObjectsTemp | do_get_outputs () const override |
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 () |
Protected Attributes inherited from IMP::Restraint | |
bool | is_aggregate_ |
IMP::example::ExampleComplexRestraint::ExampleComplexRestraint | ( | UnaryFunction * | f, |
SingletonContainer * | sc, | ||
Float | diameter, | ||
std::string | name = "ExampleComplexRestraint%1%" |
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Use f to restrain particles in sc to be within diameter of one another.
f should have a minimum at 0 and be an upper bound-style function.
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overridevirtual |
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.
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overridevirtual |
Get information about the module and version of the object.
Reimplemented from IMP::Object.
Definition at line 52 of file ExampleComplexRestraint.h.
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overridevirtual |
Return the unweighted score for the restraint.
Reimplemented from IMP::Restraint.