gay_berne.hpp File Reference

Routines to calculate the Gay-Berne potential between particle pairs. More...

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

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Functions
ParticleForce	gb_pair_force (Utils::Quaternion< double > const &qi, Utils::Quaternion< double > const &qj, IA_parameters const &ia_params, Utils::Vector3d const &d, double dist)
	Calculate Gay-Berne force and torques.
double	gb_pair_energy (Utils::Quaternion< double > const &qi, Utils::Quaternion< double > const &qj, IA_parameters const &ia_params, Utils::Vector3d const &d, double dist)
	Calculate Gay-Berne energy.

Detailed Description

Routines to calculate the Gay-Berne potential between particle pairs.

Please note that contrary to the original paper [20], here the GB prefactor \( \varepsilon_0 \) is not raised to the power of \( \nu \), in agreement with the convention used in the GB literature.

Implementation in gay_berne.cpp.

Definition in file gay_berne.hpp.

Function Documentation

gb_pair_energy()

double gb_pair_energy ( Utils::Quaternion< double > const &  qi, Utils::Quaternion< double > const &  qj, IA_parameters const &  ia_params, Utils::Vector3d const &  d, double  dist  )

inline

Calculate Gay-Berne energy.

Definition at line 134 of file gay_berne.hpp.

References GayBerne_Parameters::chi1, GayBerne_Parameters::chi2, Utils::convert_quaternion_to_director(), GayBerne_Parameters::cut, GayBerne_Parameters::eps, IA_parameters::gay_berne, Utils::int_pow(), GayBerne_Parameters::mu, GayBerne_Parameters::nu, GayBerne_Parameters::sig, and Utils::sqr().

Referenced by calc_non_bonded_pair_energy().

gb_pair_force()

ParticleForce gb_pair_force ( Utils::Quaternion< double > const &  qi, Utils::Quaternion< double > const &  qj, IA_parameters const &  ia_params, Utils::Vector3d const &  d, double  dist  )

inline

Calculate Gay-Berne force and torques.

Definition at line 49 of file gay_berne.hpp.

References GayBerne_Parameters::chi1, GayBerne_Parameters::chi2, Utils::convert_quaternion_to_director(), GayBerne_Parameters::cut, GayBerne_Parameters::eps, IA_parameters::gay_berne, Utils::int_pow(), GayBerne_Parameters::mu, GayBerne_Parameters::nu, GayBerne_Parameters::sig, Utils::sqr(), and vector_product().

Referenced by calc_non_central_force().