ContactSearch struct
#include <gemmi/contact.hpp>
Contents
Public types
- struct Result
- enum class Ignore { Nothing =0, SameResidue, AdjacentResidues, SameChain, SameAsu }
Constructors, destructors, conversion operators
- ContactSearch(float radius) noexcept
Public functions
- void setup_atomic_radii(double multiplier, double tolerance)
- auto get_radius(El el) const -> float
- void set_radius(El el, float r)
-
template<typename Func>void for_each_contact(SubCells& sc, const Func& func)
-
auto find_contacts(SubCells& sc) -> std::
vector<Result>
Public variables
- float search_radius
- Ignore ignore
- bool twice
- float special_pos_cutoff_sq
- float min_occupancy
-
std::
vector<float> radii