coords.cpp File Reference

#include "coords.h"

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Functions
fl	rmsd_upper_bound (const vecv &a, const vecv &b)
std::pair< sz, fl >	find_closest (const vecv &a, const output_container &b)
void	add_to_output_container (output_container &out, const output_type &t, fl min_rmsd, sz max_size)

Function Documentation

fl rmsd_upper_bound	(	const vecv &	a,
		const vecv &	b
	)

References vec_distance_sqr(), VINA_CHECK, and VINA_FOR_IN.

Referenced by find_closest().

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std::pair<sz, fl> find_closest	(	const vecv &	a,
		const output_container &	b
	)

References max_fl, rmsd_upper_bound(), and VINA_FOR_IN.

Referenced by add_to_output_container(), and manifold::operator()().

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void add_to_output_container	(	output_container &	out,
		const output_type &	t,
		fl	min_rmsd,
		sz	max_size
	)

References output_type::coords, output_type::e, and find_closest().

Referenced by merge_output_containers(), monte_carlo::operator()(), and remove_redundant().

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