Template Class EnergyGradientAccumulatorExact#

Class Documentation#

template<typename pairwise_interaction, typename distance_policy>
class EnergyGradientAccumulatorExact#

class which accumulates the energy and gradient one pair interaction at a time, with exact summation

Public Functions

inline ~EnergyGradientAccumulatorExact()#
inline EnergyGradientAccumulatorExact(
std::shared_ptr<pairwise_interaction> &interaction,
std::shared_ptr<distance_policy> &dist,
pele::Array<double> const &radii = pele::Array<double>(0)
)#
inline void reset_data(
const pele::Array<double> *coords,
std::shared_ptr<std::vector<xsum_small_accumulator>> &gradient
)#
inline void insert_atom_pair(
const size_t atom_i,
const size_t atom_j,
const size_t isubdom
)#
inline double get_energy()#

Public Members

std::shared_ptr<std::vector<xsum_small_accumulator>> m_gradient#