IMP  2.1.1
The Integrative Modeling Platform
IMP::atom::CoulombPairScore Class Reference

Coulomb (electrostatic) score between a pair of particles. More...

#include <IMP/atom/CoulombPairScore.h>

+ Inheritance diagram for IMP::atom::CoulombPairScore:

Public Member Functions

 CoulombPairScore (SmoothingFunction *f)
 
virtual kernel::ModelObjectsTemp do_get_inputs (kernel::Model *m, const kernel::ParticleIndexes &pis) const
 
double evaluate_if_good_indexes (kernel::Model *m, const ParticleIndexPairs &p, DerivativeAccumulator *da, double max, unsigned int lower_bound, unsigned int upper_bound) const
 
virtual double evaluate_index (kernel::Model *m, const kernel::ParticleIndexPair &p, DerivativeAccumulator *da) const
 Compute the score and the derivative if needed.
 
double evaluate_indexes (kernel::Model *m, const ParticleIndexPairs &p, DerivativeAccumulator *da, unsigned int lower_bound, unsigned int upper_bound) const
 
double get_relative_dielectric () 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.
 
void set_relative_dielectric (double relative_dielectric)
 
- Public Member Functions inherited from IMP::kernel::PairScore
 PairScore (std::string name="PairScore %1%")
 
Restraints create_current_decomposition (kernel::Model *m, const ParticleIndexPair &vt) const
 
virtual double evaluate (const ParticlePair &vt, DerivativeAccumulator *da) const
 Compute the score and the derivative if needed. More...
 
virtual double evaluate_if_good_index (kernel::Model *m, const ParticleIndexPair &vt, DerivativeAccumulator *da, double max) const
 Compute the score and the derivative if needed.
 
- 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 ()
 
virtual void do_destroy ()
 
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::PairScore
typedef ParticlePair Argument
 
typedef ParticleIndexPair IndexArgument
 
typedef PairModifier Modifier
 
typedef const ParticlePairPassArgument
 
typedef const ParticleIndexPairPassIndexArgument
 
- Protected Member Functions inherited from IMP::kernel::PairScore
virtual Restraints do_create_current_decomposition (kernel::Model *m, const ParticleIndexPair &vt) const
 
- Protected Member Functions inherited from IMP::base::Object
 Object (std::string name)
 Construct an object with the given name. More...
 
 Object ()
 

Detailed Description

The two particles in the pair must be Charged particles. The form of the potential is

\[ \frac{1}{4\pi\epsilon_0\epsilon_r} \frac{q_i q_j}{|r_{ij}|} \]

where \(\epsilon_0\) is the permittivity of vacuum, \(\epsilon_r\) the relative dielectric (adjustable; 1.0 by default), \(q_i\) and \(q_j\) the charges on the two particles, and \(|r_{ij}|\) the distance between them.

Definition at line 29 of file CoulombPairScore.h.

Member Function Documentation

virtual kernel::ModelObjectsTemp IMP::atom::CoulombPairScore::do_get_inputs ( kernel::Model m,
const kernel::ParticleIndexes pis 
) const
virtual

Overload this method to specify the inputs.

Reimplemented from IMP::kernel::ParticleInputs.

double IMP::atom::CoulombPairScore::evaluate_if_good_indexes ( kernel::Model m,
const ParticleIndexPairs o,
DerivativeAccumulator da,
double  max,
unsigned int  lower_bound,
unsigned int  upper_bound 
) const
virtual

Implementations for these are provided by the IMP_PAIR_SCORE() macro.

Reimplemented from IMP::kernel::PairScore.

Definition at line 53 of file CoulombPairScore.h.

double IMP::atom::CoulombPairScore::evaluate_indexes ( kernel::Model m,
const ParticleIndexPairs o,
DerivativeAccumulator da,
unsigned int  lower_bound,
unsigned int  upper_bound 
) const
virtual

Implementations for these are provided by the IMP_PAIR_SCORE() macro.

Reimplemented from IMP::kernel::PairScore.

Definition at line 53 of file CoulombPairScore.h.


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