PairScores will evaluate the score and derivatives for the passed particles. Use in conjunction with various restraints such as IMP::core::PairsRestraint or IMP::core::PairRestraint.
Implementers should check out IMP_PAIR_SCORE().
Public Member Functions | |
| def | __disown__ |
| virtual double | evaluate (const ParticlePairsTemp &o, DerivativeAccumulator *da) const =0 |
| virtual double | evaluate (const ParticlePair &vt, DerivativeAccumulator *da) const =0 |
| Compute the score and the derivative if needed. | |
| virtual ContainersTemp | get_input_containers (const ParticlePair &vt) const =0 |
| virtual ParticlesTemp | get_input_particles (const ParticlePair &vt) const =0 |
| virtual ParticlesList | get_interacting_particles (const ParticlePair &vt) const =0 |
| PairScore (std::string name="PairScore %1%") | |
Incremental evaluation | |
Compute how much the score has changed since the last evaluate (and writing derivatives if they have changed). Implementations for these are provided by the IMP_PAIR_SCORE() macro. | |
| virtual double | evaluate_change (const ParticlePairsTemp &o, DerivativeAccumulator *da) const =0 |
| virtual double | evaluate_change (const ParticlePair &vt, DerivativeAccumulator *da) const =0 |
| virtual double | evaluate_prechange (const ParticlePairsTemp &o, DerivativeAccumulator *da) const =0 |
| virtual double | evaluate_prechange (const ParticlePair &vt, DerivativeAccumulator *da) const =0 |
| virtual bool | get_is_changed (const ParticlePair &vt) const =0 |
| Return true if the score for vt might have changed. | |
Friends | |
| template<class T > | |
| void | IMP::internal::unref (T *) |
| virtual double IMP::PairScore::evaluate | ( | const ParticlePairsTemp & | o, | |
| DerivativeAccumulator * | da | |||
| ) | const [pure virtual] |
Implementations for these are provided by the IMP_PAIR_SCORE() macro.
| virtual ContainersTemp IMP::PairScore::get_input_containers | ( | const ParticlePair & | vt | ) | const [pure virtual] |
Get the set of input containers when this modifier is applied to the arguments.
| virtual ParticlesTemp IMP::PairScore::get_input_particles | ( | const ParticlePair & | vt | ) | const [pure virtual] |
Get the set of particles read when applied to the arguments.
| virtual ParticlesList IMP::PairScore::get_interacting_particles | ( | const ParticlePair & | vt | ) | const [pure virtual] |
Get the set of interaction induced by applying to the argument.
