VinaLC: Parallel Molecular Docking Program

Biochemical and Biophysical Systems Group
VinaLC version: 1.1.2

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, flfind_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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