calculate.hpp file
Contents
- Reference
Namespaces
- namespace gemmi
Classes
- struct gemmi::CenterOfMass
Functions
-
template<class T>auto count_atom_sites(const T& obj) -> size_t
-
template<>auto count_atom_sites(const Residue& res) -> size_t
-
template<class T>auto count_occupancies(const T& obj) -> double
-
template<>auto count_occupancies(const Atom& atom) -> double
-
template<class T>auto calculate_mass(const T& obj) -> double
-
template<>auto calculate_mass(const Atom& atom) -> double
-
template<class T>auto calculate_center_of_mass(const T& obj) -> CenterOfMass
-
template<>auto calculate_center_of_mass(const Atom& atom) -> CenterOfMass
- auto calculate_b_est(const Atom& atom) -> double
- auto calculate_angle_v(const Vec3& a, const Vec3& b) -> double
- auto calculate_angle(const Position& p0, const Position& p1, const Position& p2) -> double
- auto calculate_dihedral(const Position& p0, const Position& p1, const Position& p2, const Position& p3) -> double
- auto calculate_dihedral_from_atoms(const Atom* a, const Atom* b, const Atom* c, const Atom* d) -> double
- auto calculate_omega(const Residue& res, const Residue& next) -> double
- auto calculate_chiral_volume(const Position& actr, const Position& a1, const Position& a2, const Position& a3) -> double
-
auto calculate_phi_psi(const Residue* prev,
const Residue& res,
const Residue* next) -> std::
array<double, 2> -
auto find_best_plane(const std::
vector<Atom*>& atoms) -> std:: array<double, 4> -
auto get_distance_from_plane(const Position& pos,
const std::
array<double, 4>& coeff) -> double