Template Class BaseAccumulator

• Defined in File cell_list_potential.hpp

Inheritance Relationships

Derived Types

• public pele::EnergyAccumulator< pairwise_interaction, distance_policy > (Template Class EnergyAccumulator)

• public pele::EnergyGradientAccumulator< pairwise_interaction, distance_policy > (Template Class EnergyGradientAccumulator)

• public pele::EnergyGradientHessianAccumulator< pairwise_interaction, distance_policy > (Template Class EnergyGradientHessianAccumulator)

• public pele::EnergyHessianAccumulator< pairwise_interaction, distance_policy > (Template Class EnergyHessianAccumulator)

Class Documentation

template<typename pairwise_interaction, typename distance_policy>
class BaseAccumulator

Subclassed by pele::EnergyAccumulator< pairwise_interaction, distance_policy >, pele::EnergyGradientAccumulator< pairwise_interaction, distance_policy >, pele::EnergyGradientHessianAccumulator< pairwise_interaction, distance_policy >, pele::EnergyHessianAccumulator< pairwise_interaction, distance_policy >

Public Functions

inline BaseAccumulator(

std::shared_ptr<pairwise_interaction> pairwise_interaction_ptr,

std::shared_ptr<distance_policy> distance_policy_ptr,

pele::Array<double> const &radii,

NonAdditiveCutoffCalculator cutoff

)

inline void reset_data(const pele::Array<double> *coords)

inline void calculate_distance_data(

DistanceData<distance_policy::_ndim> &dist_data,

const pele::Array<double> &coords,

const size_t atom_i,

const size_t atom_j

)

inline void calculate_dist_data_in_thread(

const pele::Array<double> &coords,

const size_t atom_i,

const size_t atom_j,

const size_t isubdom

)

Parameters:

• coords –

• atom_i –

• atom_j –

• isubdom – thread number)

Protected Attributes

std::shared_ptr<pairwise_interaction> m_interaction

std::shared_ptr<distance_policy> m_dist

const Array<double> *m_coords

const Array<double> m_radii

NonAdditiveCutoffCalculator m_cutoff

std::vector<DistanceData<distance_policy::_ndim>> m_distance_datas

Protected Static Attributes

static const size_t m_ndim = distance_policy::_ndim