A common ancestor for potentials that use parameter matrices computed from atomic properties and/or custom atom pair properties. More...
#include <potentials_base.h>
Inheritance diagram for Faunus::pairpotential::MixerPairPotentialBase:
Collaboration diagram for Faunus::pairpotential::MixerPairPotentialBase:
Public Member Functions | |
| MixerPairPotentialBase (const std::string &name=std::string(), const std::string &cite=std::string(), CombinationRuleType combination_rule=CombinationRuleType::UNDEFINED, bool isotropic=true) | |
| void | from_json (const json &j) override |
| void | to_json (json &j) const override |
 Public Member Functions inherited from Faunus::pairpotential::PairPotential | |
| virtual Point | force (const Particle &a, const Particle &b, double squared_distance, const Point &b_towards_a) const |
| Force on particle a due to particle b. More... | |
| virtual double | operator() (const Particle &particle_a, const Particle &particle_b, double squared_distance, const Point &b_towards_a) const =0 |
| Pair energy between two particles. More... | |
Protected Member Functions | |
| void | init () |
| initialize the potential when data, e.g., atom parameters, are available | |
| virtual void | initPairMatrices ()=0 |
| potential-specific initialization of parameter matrices | |
| virtual void | extractorsFromJson (const json &) |
| potential-specific assignment of coefficient extracting functions | |
| Protected Member Functions inherited from Faunus::pairpotential::PairPotential | |
| PairPotential (std::string name=std::string(), std::string cite=std::string(), bool isotropic=true) | |
Protected Attributes | |
| CombinationRuleType | combination_rule |
| std::shared_ptr< std::vector< CustomInteractionData > > | custom_pairs |
| json | json_extra_params |
| pickled extra parameters like a coefficient names mapping | |
Additional Inherited Members | |
| Public Attributes inherited from Faunus::pairpotential::PairPotential | |
| std::string | name |
| unique name per polymorphic call; used in FunctorPotential::combinePairPotentials | |
| std::string | cite |
| Typically a short-doi litterature reference. | |
| bool | isotropic = true |
| true if pair-potential is independent of particle orientation | |
| std::function< double(const Particle &)> | selfEnergy = nullptr |
| self energy of particle (kT) | |
Detailed Description
A common ancestor for potentials that use parameter matrices computed from atomic properties and/or custom atom pair properties.
The class and their descendants have now also a responsibility to create themselves from a json object and store back. This is gradually becoming a complex task which shall be moved into other class.
Member Data Documentation
◆ custom_pairs
|
protected |
Initial value:
=
std::make_shared<std::vector<CustomInteractionData>>()
The documentation for this class was generated from the following files:
- src/potentials_base.h
- src/potentials.cpp
