8 #ifndef IMPATOM_COULOMB_PAIR_SCORE_H
9 #define IMPATOM_COULOMB_PAIR_SCORE_H
11 #include <IMP/atom/atom_config.h>
18 IMPATOM_BEGIN_NAMESPACE
31 double relative_dielectric_;
32 double multiplication_factor_;
34 void calculate_multiplication_factor();
38 set_relative_dielectric(1.0);
41 void set_relative_dielectric(
double relative_dielectric) {
42 relative_dielectric_ = relative_dielectric;
43 calculate_multiplication_factor();
46 double get_relative_dielectric()
const {
return relative_dielectric_; }
Abstract class for scoring object(s) of type ParticleIndexPair.
Macros for various classes.
Coulomb (electrostatic) score between a pair of particles.
#define IMP_PAIR_SCORE_METHODS(Name)
#define IMP_OBJECT_METHODS(Name)
Define the basic things needed by any Object.
A more IMP-like version of the std::vector.
Class for storing model, its restraints, constraints, and particles.
A smart pointer to a ref-counted Object that is a class member.
virtual ModelObjectsTemp do_get_inputs(Model *m, const ParticleIndexes &pis) const =0
Overload this method to specify the inputs.
Classes to smooth nonbonded interactions.
#define IMP_OBJECTS(Name, PluralName)
Define the types for storing lists of object pointers.
A nullptr-initialized pointer to an IMP Object.
Base class for smoothing nonbonded interactions as a function of distance.
virtual double evaluate_index(Model *m, const ParticleIndexPair &vt, DerivativeAccumulator *da) const =0
Compute the score and the derivative if needed.
Class for adding derivatives from restraints to the model.
Compile-time generic restraint and constraint support.