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 |
| Related Functions inherited from IMP::kernel::PairScore | |
| typedef IMP::base::Vector < IMP::base::WeakPointer < PairScore > > | PairScoresTemp |
| Related Functions inherited from IMP::base::Object | |
| typedef IMP::base::Vector < IMP::base::WeakPointer < Object > > | ObjectsTemp |
Additional Inherited Members | |
| Public Types inherited from IMP::kernel::PairScore | |
| typedef ParticlePair | Argument |
| typedef ParticleIndexPair | IndexArgument |
| typedef PairModifier | Modifier |
| typedef const ParticlePair & | PassArgument |
| typedef const ParticleIndexPair & | PassIndexArgument |
| 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
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related |
Pass a set of objects.
Definition at line 52 of file CoulombPairScore.h.
The documentation for this class was generated from the following file: