IMP Reference Guide
2.14.0
The Integrative Modeling Platform
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Restrain atom pairs based on a set of crosslinks. More...
#include <IMP/isd/AtomicCrossLinkMSRestraint.h>
Restrain atom pairs based on a set of crosslinks.
Definition at line 21 of file AtomicCrossLinkMSRestraint.h.
Public Member Functions | |
AtomicCrossLinkMSRestraint (IMP::Model *m, double length, ParticleIndex psi, Float slope=0.0, bool part_of_log_score=false, std::string name="AtomicCrossLinkMSRestraint%1%") | |
Constructor. More... | |
void | add_contribution (const ParticleIndexPair &ppi, const ParticleIndexPair &sigmas) |
Add a contribution to this xlink. More... | |
virtual IMP::ModelObjectsTemp | do_get_inputs () const |
Float | evaluate_for_contributions (Ints c, DerivativeAccumulator *accum) const |
Evaluate the restraint just for a subset of contribution indexes. More... | |
ParticleIndexPair | get_contribution (int i) const |
Get the particles in a contribution. More... | |
ParticleIndexPair | get_contribution_sigmas (int i) const |
Get the sigma nuisances in a contribution. More... | |
unsigned int | get_number_of_contributions () const |
Get number of contributions added to the restraint. More... | |
ParticleIndex | get_psi () const |
Get the psi nuisance in a contribution. 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... | |
void | set_part_of_log_score (bool hey) |
void | set_slope (Float slope) |
void | show (std::ostream &out) const |
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 RestraintInfo * | get_dynamic_info () const |
virtual double | get_last_score () const |
double | get_score () const |
virtual RestraintInfo * | get_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... | |
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::isd::AtomicCrossLinkMSRestraint::AtomicCrossLinkMSRestraint | ( | IMP::Model * | m, |
double | length, | ||
ParticleIndex | psi, | ||
Float | slope = 0.0 , |
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bool | part_of_log_score = false , |
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std::string | name = "AtomicCrossLinkMSRestraint%1%" |
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) |
Constructor.
[in] | m | The IMP model |
[in] | length | The maximum length of the crosslinker |
[in] | psi | The xlink uncertainty nuisance particle |
[in] | slope | Exponential factor added to the score |
[in] | part_of_log_score | If true, will return probability instead of score (but the derivative will still be for a log) |
[in] | name | The restraint name |
void IMP::isd::AtomicCrossLinkMSRestraint::add_contribution | ( | const ParticleIndexPair & | ppi, |
const ParticleIndexPair & | sigmas | ||
) |
Add a contribution to this xlink.
[in] | ppi | The particles to which you will apply the restraint |
[in] | sigmas | Nuisance parameters (one per residue involved in the XL) |
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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.
Float IMP::isd::AtomicCrossLinkMSRestraint::evaluate_for_contributions | ( | Ints | c, |
DerivativeAccumulator * | accum | ||
) | const |
Evaluate the restraint just for a subset of contribution indexes.
ParticleIndexPair IMP::isd::AtomicCrossLinkMSRestraint::get_contribution | ( | int | i | ) | const |
Get the particles in a contribution.
Definition at line 56 of file AtomicCrossLinkMSRestraint.h.
ParticleIndexPair IMP::isd::AtomicCrossLinkMSRestraint::get_contribution_sigmas | ( | int | i | ) | const |
Get the sigma nuisances in a contribution.
Definition at line 59 of file AtomicCrossLinkMSRestraint.h.
unsigned int IMP::isd::AtomicCrossLinkMSRestraint::get_number_of_contributions | ( | ) | const |
Get number of contributions added to the restraint.
Definition at line 53 of file AtomicCrossLinkMSRestraint.h.
ParticleIndex IMP::isd::AtomicCrossLinkMSRestraint::get_psi | ( | ) | const |
Get the psi nuisance in a contribution.
Definition at line 62 of file AtomicCrossLinkMSRestraint.h.
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virtual |
Get information about the module and version of the object.
Reimplemented from IMP::Object.
Definition at line 73 of file AtomicCrossLinkMSRestraint.h.