IMP  2.0.0
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 void do_show (std::ostream &out) const
 
double get_relative_dielectric () const
 
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 (Model *m, const ParticleIndexPair &vt) const
 
virtual double evaluate (const ParticlePair &vt, DerivativeAccumulator *da) const
 Compute the score and the derivative if needed.
 
virtual double evaluate_if_good_index (Model *m, const ParticleIndexPair &vt, DerivativeAccumulator *da, double max) const
 Compute the score and the derivative if needed.
 
virtual double evaluate_if_good_indexes (Model *m, const ParticleIndexPairs &o, DerivativeAccumulator *da, double max, unsigned int lower_bound, unsigned int upper_bound) const
 
virtual double evaluate_index (Model *m, const ParticleIndexPair &vt, DerivativeAccumulator *da) const
 Compute the score and the derivative if needed.
 
virtual double evaluate_indexes (Model *m, const ParticleIndexPairs &o, DerivativeAccumulator *da, unsigned int lower_bound, unsigned int upper_bound) const
 
ContainersTemp get_input_containers (Particle *p) const
 
ParticlesTemp get_input_particles (Particle *p) const
 
ModelObjectsTemp get_inputs (Model *m, const ParticleIndexes &pis) const
 
- Public Member Functions inherited from IMP::base::Object
virtual void clear_caches ()
 
virtual IMP::base::VersionInfo get_version_info () const =0
 Get information about the module and version of the object.
 
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)
 

Related Functions

(Note that these are not member functions.)

typedef IMP::base::Vector
< IMP::base::WeakPointer
< CoulombPairScore > > 
CoulombPairScoresTemp
 

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 (Model *m, const ParticleIndexPair &vt) const
 
virtual ModelObjectsTemp do_get_inputs (Model *m, const ParticleIndexes &pis) const =0
 

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.

Friends And Related Function Documentation

Pass a set of objects.

Definition at line 52 of file CoulombPairScore.h.


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