|
| template<class T > |
| bool | gemmi::has_hydrogen (const T &obj) |
| |
| template<> |
| bool | gemmi::has_hydrogen (const Atom &atom) |
| |
| template<class T > |
| size_t | gemmi::count_atom_sites (const T &obj, const Selection *sel=nullptr) |
| |
| template<> |
| size_t | gemmi::count_atom_sites (const Atom &atom, const Selection *sel) |
| |
| template<class T > |
| double | gemmi::count_occupancies (const T &obj, const Selection *sel=nullptr) |
| |
| template<> |
| double | gemmi::count_occupancies (const Atom &atom, const Selection *sel) |
| |
| template<class T > |
| double | gemmi::calculate_mass (const T &obj) |
| |
| template<> |
| double | gemmi::calculate_mass (const Atom &atom) |
| |
| template<class T > |
| CenterOfMass | gemmi::calculate_center_of_mass (const T &obj) |
| |
| template<> |
| CenterOfMass | gemmi::calculate_center_of_mass (const Atom &atom) |
| |
| template<class T > |
| std::pair< float, float > | gemmi::calculate_b_iso_range (const T &obj) |
| |
| template<> |
| std::pair< float, float > | gemmi::calculate_b_iso_range (const Atom &atom) |
| |
| std::pair< double, double > | gemmi::calculate_b_aniso_range (const Model &model) |
| | uses min/max eigenvalues of Baniso, or Biso if B-factor is isotropic
|
| |
| template<class T > |
| void | gemmi::expand_box (const T &obj, Box< Position > &box) |
| |
| template<> |
| void | gemmi::expand_box (const Atom &atom, Box< Position > &box) |
| |
| Box< Position > | gemmi::calculate_box (const Structure &st, double margin=0.) |
| |
| Box< Fractional > | gemmi::calculate_fractional_box (const Structure &st, double margin=0.) |
| |
| double | gemmi::calculate_b_est (const Atom &atom) |
| |
| double | gemmi::calculate_angle (const Position &p0, const Position &p1, const Position &p2) |
| |
| double | gemmi::calculate_dihedral (const Position &p0, const Position &p1, const Position &p2, const Position &p3) |
| |
| double | gemmi::calculate_dihedral_from_atoms (const Atom *a, const Atom *b, const Atom *c, const Atom *d) |
| | the return value is in the same range as that of atan2(), i.e. [-pi, pi]
|
| |
| double | gemmi::calculate_omega (const Residue &res, const Residue &next) |
| |
| bool | gemmi::is_peptide_bond_cis (const Atom *ca1, const Atom *c, const Atom *n, const Atom *ca2, double tolerance_deg) |
| |
| double | gemmi::calculate_chiral_volume (const Position &actr, const Position &a1, const Position &a2, const Position &a3) |
| |
| std::array< double, 2 > | gemmi::calculate_phi_psi (const Residue *prev, const Residue &res, const Residue *next) |
| |
| GEMMI_DLL std::array< double, 4 > | gemmi::find_best_plane (const std::vector< Atom * > &atoms) |
| |
| double | gemmi::get_distance_from_plane (const Position &pos, const std::array< double, 4 > &coeff) |
| |
| GEMMI_DLL FTransform | gemmi::parse_triplet_as_ftransform (const std::string &s) |
| |
| GEMMI_DLL SMat33< double > | gemmi::calculate_u_from_tls (const TlsGroup &tls, const Position &pos) |
| |
Calculate various properties of the model.
Definition in file calculate.hpp.
