Template Struct HS_halfint_pairwise_power_interaction#

Inheritance Relationships#

Base Type#

Struct Documentation#

template<int POW2>
struct HS_halfint_pairwise_power_interaction : public pele::BaseInteraction#

Pairwise power law potential with a hard core, potential form is the same as in inversepower.hpp but with a hard core to make basin volume calculations faster.

The current version is heavily optimized for and only for half integer powers POW2 = 2*power and is expected to be odd

Public Functions

inline HS_halfint_pairwise_power_interaction(const double eps, const double sca)#
inline virtual double energy(const double r2, const double dij) const#
inline virtual double energy_gradient(
const double r2,
double *const gij,
const double dij
) const#
inline virtual double energy_gradient_hessian(
const double r2,
double *const gij,
double *const hij,
const double dij
) const#