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IMP Reference Guide
2.5.0
The Integrative Modeling Platform
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Angle restraint between three residues in CA-only representation. More...
#include <IMP/atom/CAAngleRestraint.h>
Inheritance diagram for IMP::atom::CAAngleRestraint: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... | |
| 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 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... | |
| 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 |
| 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 () |
| 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] | m | Model |
| [in] | p1 | First CA atom (in previous residue) |
| [in] | p2 | Second CA atom (in current residue) |
| [in] | p3 | Third CA atom (in next residue) |
| [in] | phi0 | List of angles for which scores are available |
| [in] | score | List of scores that correspond to phi0 |
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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.
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virtual |
Get information about the module and version of the object.
Reimplemented from IMP::Object.
Definition at line 49 of file CAAngleRestraint.h.