virtual_sites.cpp File Reference

#include "config/config.hpp"
#include "virtual_sites.hpp"
#include "BoxGeometry.hpp"
#include "Particle.hpp"
#include "communication.hpp"
#include "errorhandling.hpp"
#include "nonbonded_interactions/nonbonded_interaction_data.hpp"
#include <utils/Vector.hpp>
#include <utils/math/quaternion.hpp>
#include <utils/quaternion.hpp>
#include <cmath>
#include <cstdio>
#include <source_location>
#include <tuple>

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Functions
std::tuple< Utils::Quaternion< double >, double >	calculate_vs_relate_to_params (Particle const &p_vs, Particle const &p_relate_to, BoxGeometry const &box_geo, double min_global_cut, bool override_cutoff_check)
	Calculate the rotation quaternion and distance between two particles.

Function Documentation

calculate_vs_relate_to_params()

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

Calculate the rotation quaternion and distance between two particles.

Definition at line 44 of file virtual_sites.cpp.

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

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