angle_common.hpp File Reference

Common code for functions calculating angle forces. More...

#include "config/config.hpp"
#include <utils/Vector.hpp>
#include <algorithm>
#include <cmath>
#include <tuple>

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Functions
double	calc_cosine (Utils::Vector3d const &vec1, Utils::Vector3d const &vec2, bool sanitize_cosine=false)
	Compute the cosine of the angle between three particles.
template<typename ForceFactor >
std::tuple< Utils::Vector3d, Utils::Vector3d, Utils::Vector3d >	angle_generic_force (Utils::Vector3d const &vec1, Utils::Vector3d const &vec2, ForceFactor forceFactor, bool sanitize_cosine)
	Compute a three-body angle interaction force.

Variables
constexpr auto	tiny_cos_angle_value {0.9999999999}
	Tiny angle cutoff for cosine calculations.

Detailed Description

Common code for functions calculating angle forces.

Definition in file angle_common.hpp.

Function Documentation

angle_generic_force()

template<typename ForceFactor >

std::tuple< Utils::Vector3d, Utils::Vector3d, Utils::Vector3d > angle_generic_force	(	Utils::Vector3d const &	vec1,
		Utils::Vector3d const &	vec2,
		ForceFactor	forceFactor,
		bool	sanitize_cosine
	)

Compute a three-body angle interaction force.

See the details in General expressions for the forces. The \( K(\theta_{ijk}) \) term is provided as a lambda function in forceFactor.

Parameters

[in]	vec1	Vector from central particle to left particle.
[in]	vec2	Vector from central particle to right particle.
[in]	forceFactor	Angle force term.
[in]	sanitize_cosine	Sanitize the cosine of the angle.

Template Parameters

ForceFactor

Function evaluating the angle force term for a given angle.

Returns

Forces on the second, first and third particles, in that order.

Definition at line 75 of file angle_common.hpp.

References Utils::Vector< T, N >::norm(), and tiny_cos_angle_value.

Referenced by AngleCosineBond::forces(), AngleCossquareBond::forces(), AngleHarmonicBond::forces(), and TabulatedAngleBond::forces().

calc_cosine()

double calc_cosine ( Utils::Vector3d const &  vec1, Utils::Vector3d const &  vec2, bool  sanitize_cosine = false  )

inline

Compute the cosine of the angle between three particles.

Parameters

[in]	vec1	Vector from central particle to left particle.
[in]	vec2	Vector from central particle to right particle.
[in]	sanitize_cosine	Sanitize the cosine of the angle.

Returns

\( \vec{r_{ij}} \), \( \vec{r_{kj}} \), \( \left\|\vec{r_{ij}}\right\|^{-1} \), \( \left\|\vec{r_{kj}}\right\|^{-1} \), \( \cos(\theta_{ijk}) \)

Definition at line 49 of file angle_common.hpp.

References Utils::Vector< T, N >::norm2(), and tiny_cos_angle_value.

Referenced by AngleCosineBond::energy(), AngleCossquareBond::energy(), AngleHarmonicBond::energy(), and TabulatedAngleBond::energy().

Variable Documentation

tiny_cos_angle_value

constexpr auto tiny_cos_angle_value {0.9999999999}

inlineconstexpr

Tiny angle cutoff for cosine calculations.

Definition at line 37 of file angle_common.hpp.

Referenced by angle_generic_force(), calc_cosine(), and Observables::BondAngles::evaluate().