IMP
2.4.0
The Integrative Modeling Platform
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Apply a function to the distance to a fixed point. More...
#include <IMP/core/DistanceToSingletonScore.h>
Apply a function to the distance to a fixed point.
A particle is scored based on the distance between it and a constant point as passed to a UnaryFunction. This is useful for anchoring constraining particles within a sphere.
To restrain a set of particles store in SingletonContainer pc in a sphere do the following:
Definition at line 34 of file DistanceToSingletonScore.h.
Public Member Functions | |
GenericDistanceToSingletonScore (UF *f, const algebra::Vector3D &pt) | |
virtual kernel::ModelObjectsTemp | do_get_inputs (kernel::Model *m, const kernel::ParticleIndexes &pis) const |
double | evaluate_if_good_indexes (kernel::Model *m, const kernel::ParticleIndexes &p, DerivativeAccumulator *da, double max, unsigned int lower_bound, unsigned int upper_bound) const |
virtual double | evaluate_index (kernel::Model *m, kernel::ParticleIndex p, DerivativeAccumulator *da) const |
Compute the score and the derivative if needed. More... | |
double | evaluate_indexes (kernel::Model *m, const kernel::ParticleIndexes &p, DerivativeAccumulator *da, unsigned int lower_bound, unsigned int upper_bound) const |
Compute the score and the derivative if needed over a set. More... | |
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... | |
Public Member Functions inherited from IMP::kernel::SingletonScore | |
SingletonScore (std::string name="SingletonScore %1%") | |
Restraints | create_current_decomposition (kernel::Model *m, kernel::ParticleIndex vt) const |
virtual double | evaluate (kernel::Particle *vt, DerivativeAccumulator *da) const |
Compute the score and the derivative if needed. More... | |
virtual double | evaluate_if_good_index (kernel::Model *m, kernel::ParticleIndex vt, DerivativeAccumulator *da, double max) const |
Compute the score and the derivative if needed. More... | |
Public Member Functions inherited from IMP::kernel::ParticleInputs | |
virtual ContainersTemp | get_input_containers (Particle *p) const |
virtual ParticlesTemp | get_input_particles (Particle *p) const |
ModelObjectsTemp | get_inputs (kernel::Model *m, const ParticleIndexes &pis) const |
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 | |
Public Types inherited from IMP::kernel::SingletonScore | |
typedef kernel::Particle * | Argument |
typedef kernel::ParticleIndex | IndexArgument |
typedef SingletonModifier | Modifier |
typedef kernel::Particle * | PassArgument |
typedef kernel::ParticleIndex | PassIndexArgument |
Protected Member Functions inherited from IMP::kernel::SingletonScore | |
virtual Restraints | do_create_current_decomposition (kernel::Model *m, kernel::ParticleIndex vt) const |
Protected Member Functions inherited from IMP::base::Object | |
Object (std::string name) | |
Construct an object with the given name. More... | |
virtual void | do_destroy () |
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Overload this method to specify the inputs.
Reimplemented from IMP::kernel::ParticleInputs.
Definition at line 51 of file DistanceToSingletonScore.h.
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Compute the score and the derivative if needed as in evaluate_index(). but may terminate the computation early if the total score is higher than max.
Implementations for these are provided by the IMP_SINGLETON_SCORE() macro.
Reimplemented from IMP::kernel::SingletonScore.
Definition at line 55 of file DistanceToSingletonScore.h.
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Compute the score and the derivative if needed.
evaluate the score and the derivative if needed over vt
m | the model of vt |
vt | the index in m of an object of type Particle |
da | a derivative accumulator that reweighting computed derivatives. If nullptr, derivatives will not be computed |
Reimplemented from IMP::kernel::SingletonScore.
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Compute the score and the derivative if needed over a set.
evaluate the score and the derivative if needed over a set of objects in o
m | the model of o |
o | objects of type Particle, specified by index |
da | a derivative accumulator that reweighting computed derivatives. If nullptr, derivatives will not be computed |
lower_bound | index of first item in o to evaluate |
upper_bound | index of last item in o to evaluate |
Reimplemented from IMP::kernel::SingletonScore.
Definition at line 55 of file DistanceToSingletonScore.h.
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Get information about the module and version of the object.
Reimplemented from IMP::base::Object.
Definition at line 56 of file DistanceToSingletonScore.h.