coords.h File Reference

#include "conf.h"
#include "atom.h"

Include dependency graph for coords.h:

This graph shows which files directly or indirectly include this file:

Go to the source code of this file.

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().

Here is the call graph for this function:

Here is the caller graph for this function:

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()().

Here is the call graph for this function:

Here is the caller graph for this function:

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().

Here is the call graph for this function:

Here is the caller graph for this function: