virtual_sites.hpp File Reference

#include "config/config.hpp"
#include "BoxGeometry.hpp"
#include "Particle.hpp"
#include "PropagationMode.hpp"
#include <utils/quaternion.hpp>
#include <tuple>

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Functions
std::tuple< Utils::Quaternion< double >, double >	calculate_vs_relate_to_params (Particle const &p_current, Particle const &p_relate_to, BoxGeometry const &box_geo, double min_global_cut, bool override_cutoff_check=false)
	Calculate the rotation quaternion and distance between two particles.
void	vs_relate_to (Particle &p_vs, Particle const &p_relate_to, BoxGeometry const &box_geo, double min_global_cut)
	Setup a virtual site to track a real particle.

Function Documentation

calculate_vs_relate_to_params()

std::tuple< Utils::Quaternion< double >, double > calculate_vs_relate_to_params	(	Particle const &	p_current,
		Particle const &	p_relate_to,
		BoxGeometry const &	box_geo,
		double	min_global_cut,
		bool	override_cutoff_check = false
	)

Calculate the rotation quaternion and distance between two particles.

Definition at line 43 of file virtual_sites.cpp.

References Utils::convert_director_to_quaternion(), BoxGeometry::get_mi_vector(), Utils::Quaternion< T >::norm2(), Particle::pos(), Particle::quat(), and runtimeErrorMsg.

Referenced by ScriptInterface::Particles::ParticleHandle::do_call_method(), and vs_relate_to().

vs_relate_to()

void vs_relate_to ( Particle &  p_vs, Particle const &  p_relate_to, BoxGeometry const &  box_geo, double  min_global_cut  )

inline

Setup a virtual site to track a real particle.

Parameters

[in]	box_geo	Box geometry.
[in,out]	p_vs	Virtual site.
[in]	p_relate_to	Real particle to follow.
[in]	min_global_cut	Minimal global cutoff.

Definition at line 48 of file virtual_sites.hpp.

References calculate_vs_relate_to_params(), Particle::id(), Particle::propagation(), PropagationMode::ROT_VS_RELATIVE, PropagationMode::TRANS_VS_RELATIVE, and Particle::vs_relative().

Referenced by place_vs_and_relate_to_particle().