Inheritance diagram for Faunus::pairpotential::TorsionData:
Collaboration diagram for Faunus::pairpotential::TorsionData:
Public Member Functions | |
| int | numindex () const override |
| Required number of atom indices for bond. | |
| TorsionData (const std::vector< int > &indices) | |
 Public Member Functions inherited from Faunus::pairpotential::BondData | |
| virtual void | from_json (const json &)=0 |
| virtual void | to_json (json &) const =0 |
| virtual Variant | type () const =0 |
Returns bond type (sett Variant enum) | |
| virtual std::shared_ptr< BondData > | clone () const =0 |
| Make shared pointer copy of data. | |
| virtual void | setEnergyFunction (const ParticleVector &particles)=0 |
| Set energy function; store particles ref. | |
| bool | hasEnergyFunction () const |
| test if energy function has been set | |
| bool | hasForceFunction () const |
| test if force function has been set | |
| void | shiftIndices (int offset) |
| Add offset to particle indices. | |
| BondData (const std::vector< int > &indices) | |
Additional Inherited Members | |
| Public Types inherited from Faunus::pairpotential::BondData | |
| enum | Variant { HARMONIC = 0, FENE, FENEWCA, HARMONIC_TORSION, GROMOS_TORSION, PERIODIC_DIHEDRAL, HARMONIC_DIHEDRAL, INVALID } |
| using | IndexAndForce = std::pair< int, Point > |
| Force (second) on particle w. absolute index (first) | |
| Public Attributes inherited from Faunus::pairpotential::BondData | |
| std::vector< int > | indices |
| Absolute indiced of participating particles. | |
| std::function< double(Geometry::DistanceFunction)> | energyFunc = nullptr |
| Calculates potential energy of bonded atoms(kT) | |
| std::function< std::vector< IndexAndForce >Geometry::DistanceFunction)> | forceFunc = nullptr |
| Calculates forces on bonded atoms (kT/Å) | |
The documentation for this struct was generated from the following files:
- src/bonds.h
- src/bonds.cpp
