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occ::crystal::Crystal Member List
This is the complete list of members for
occ::crystal::Crystal
, including all inherited members.
asymmetric_unit
() const
occ::crystal::Crystal
inline
asymmetric_unit
()
occ::crystal::Crystal
inline
asymmetric_unit_atom_surroundings
(double radius) const
occ::crystal::Crystal
atom_site_mapping_table
() const
occ::crystal::Crystal
atom_surroundings
(int asym_idx=0, double radius=6.0) const
occ::crystal::Crystal
compute_cell_shift
(const Vec3 &to, const Vec3 &from, const SymmetryOperation &symop_from)
occ::crystal::Crystal
static
create_primitive_supercell
(const Crystal &c, HKL hkl)
occ::crystal::Crystal
static
Crystal
(const AsymmetricUnit &asymmetric_unit, const SpaceGroup &space_group, const UnitCell &unit_cell)
occ::crystal::Crystal
dimer_symmetry_string
(const occ::core::Dimer &dimer) const
occ::crystal::Crystal
frac
() const
occ::crystal::Crystal
inline
gamma_point_unit_cell_molecules
() const
occ::crystal::Crystal
inline
labels
() const
occ::crystal::Crystal
inline
molecule_site_mapping_table
() const
occ::crystal::Crystal
num_sites
() const
occ::crystal::Crystal
inline
set_connectivity_criteria
(bool guess=true)
occ::crystal::Crystal
set_gamma_point_unit_cell_molecules
(bool set)
occ::crystal::Crystal
inline
slab
(const HKL &lower, const HKL &upper) const
occ::crystal::Crystal
space_group
() const
occ::crystal::Crystal
inline
symmetry_operations
() const
occ::crystal::Crystal
inline
symmetry_unique_dimers
(double distance_tolerance) const
occ::crystal::Crystal
symmetry_unique_molecules
() const
occ::crystal::Crystal
to_cartesian
(const Mat3N &p) const
occ::crystal::Crystal
inline
to_fractional
(const Mat3N &p) const
occ::crystal::Crystal
inline
unit_cell
() const
occ::crystal::Crystal
inline
unit_cell_atoms
() const
occ::crystal::Crystal
unit_cell_connectivity
() const
occ::crystal::Crystal
unit_cell_dimers
(double distance_tolerance) const
occ::crystal::Crystal
unit_cell_molecules
() const
occ::crystal::Crystal
volume
() const
occ::crystal::Crystal
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