Gemmi C++ API
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#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 |
Definition at line 14 of file contact.hpp.
Enumerator | |
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Nothing | |
SameResidue | |
AdjacentResidues | |
SameChain | |
SameAsu |
Definition at line 15 of file contact.hpp.
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inlinenoexcept |
Definition at line 26 of file contact.hpp.
Definition at line 29 of file contact.hpp.
Definition at line 34 of file contact.hpp.
Definition at line 35 of file contact.hpp.
void gemmi::ContactSearch::for_each_contact | ( | NeighborSearch & | ns, |
const Func & | func | ||
) |
Definition at line 59 of file contact.hpp.
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inline |
Definition at line 48 of file contact.hpp.
double gemmi::ContactSearch::search_radius |
Definition at line 19 of file contact.hpp.
Ignore gemmi::ContactSearch::ignore = Ignore::SameResidue |
Definition at line 20 of file contact.hpp.
Definition at line 21 of file contact.hpp.
float gemmi::ContactSearch::min_occupancy = 0.f |
Definition at line 22 of file contact.hpp.
double gemmi::ContactSearch::special_pos_cutoff_sq = 0.8 * 0.8 |
Definition at line 23 of file contact.hpp.
std::vector<float> gemmi::ContactSearch::radii |
Definition at line 24 of file contact.hpp.