wca.hpp File Reference

Routines to calculate the Weeks-Chandler-Andersen potential between particle pairs. More...

#include "config/config.hpp"
#include "nonbonded_interaction_data.hpp"
#include <utils/Vector.hpp>
#include <utils/math/int_pow.hpp>
#include <utils/math/sqr.hpp>

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Functions
double	wca_pair_force_factor (IA_parameters const &ia_params, double dist)
	Calculate WCA force factor.
double	wca_pair_energy (IA_parameters const &ia_params, double dist)
	Calculate WCA energy.

Detailed Description

Routines to calculate the Weeks-Chandler-Andersen potential between particle pairs.

Implementation in wca.cpp.

Definition in file wca.hpp.

Function Documentation

wca_pair_energy()

double wca_pair_energy ( IA_parameters const &  ia_params, double  dist  )

inline

Calculate WCA energy.

Definition at line 49 of file wca.hpp.

References WCA_Parameters::cut, WCA_Parameters::eps, WCA_Parameters::sig, Utils::sqr(), and IA_parameters::wca.

Referenced by calc_non_bonded_pair_energy().

wca_pair_force_factor()

double wca_pair_force_factor ( IA_parameters const &  ia_params, double  dist  )

inline

Calculate WCA force factor.

Definition at line 39 of file wca.hpp.

References WCA_Parameters::cut, WCA_Parameters::eps, WCA_Parameters::sig, and IA_parameters::wca.

Referenced by calc_central_radial_force().