gemmi::ContactSearch Struct Reference

#include <contact.hpp>

Classes
struct	Result

Public Types
enum class	Ignore {   Nothing =0 , SameResidue , AdjacentResidues , SameChain ,   SameAsu }

Public Member Functions
	ContactSearch (double radius) noexcept
void	setup_atomic_radii (double multiplier, double tolerance)
float	get_radius (El el) const
void	set_radius (El el, float r)
template<typename Func >
void	for_each_contact (NeighborSearch &ns, const Func &func)
std::vector< Result >	find_contacts (NeighborSearch &ns)

Public Attributes
double	search_radius
Ignore	ignore = Ignore::SameResidue
bool	twice = false
float	min_occupancy = 0.f
double	special_pos_cutoff_sq = 0.8 * 0.8
std::vector< float >	radii

Detailed Description

Definition at line 14 of file contact.hpp.

Member Enumeration Documentation

Ignore

enum class gemmi::ContactSearch::Ignore

strong

Enumerator
Nothing
SameResidue
AdjacentResidues
SameChain
SameAsu

Definition at line 15 of file contact.hpp.

Constructor & Destructor Documentation

ContactSearch()

gemmi::ContactSearch::ContactSearch ( double  radius )

inlinenoexcept

Definition at line 26 of file contact.hpp.

Member Function Documentation

setup_atomic_radii()

void gemmi::ContactSearch::setup_atomic_radii ( double  multiplier, double  tolerance  )

inline

Definition at line 29 of file contact.hpp.

get_radius()

float gemmi::ContactSearch::get_radius ( El  el ) const

inline

Definition at line 34 of file contact.hpp.

set_radius()

void gemmi::ContactSearch::set_radius ( El  el, float  r  )

inline

Definition at line 35 of file contact.hpp.

for_each_contact()

template<typename Func >

void gemmi::ContactSearch::for_each_contact	(	NeighborSearch &	ns,
		const Func &	func
	)

Definition at line 59 of file contact.hpp.

find_contacts()

std::vector< Result > gemmi::ContactSearch::find_contacts ( NeighborSearch &  ns )

inline

Definition at line 48 of file contact.hpp.

Member Data Documentation

search_radius

double gemmi::ContactSearch::search_radius

Definition at line 19 of file contact.hpp.

ignore

Ignore gemmi::ContactSearch::ignore = Ignore::SameResidue

Definition at line 20 of file contact.hpp.

twice

bool gemmi::ContactSearch::twice = false

Definition at line 21 of file contact.hpp.

min_occupancy

float gemmi::ContactSearch::min_occupancy = 0.f

Definition at line 22 of file contact.hpp.

special_pos_cutoff_sq

double gemmi::ContactSearch::special_pos_cutoff_sq = 0.8 * 0.8

Definition at line 23 of file contact.hpp.

radii

std::vector<float> gemmi::ContactSearch::radii

Definition at line 24 of file contact.hpp.

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The documentation for this struct was generated from the following file:

• include/gemmi/contact.hpp