subgroup.h File Reference

#include <occ/core/linear_algebra.h>
#include <occ/crystal/crystal.h>
#include <optional>
#include <string>
#include <vector>

Include dependency graph for subgroup.h:

Classes
struct	occ::crystal::MaximalSubgroup
	A maximal subgroup of a space group. More...
struct	occ::crystal::SubgroupPath
	A subgroup reached by descending one or more maximal-subgroup steps. More...
struct	occ::crystal::SubgroupSearchParameters
struct	occ::crystal::SubgroupTransform
	A change of setting from a space group to one of its subgroups. More...
struct	occ::crystal::ZPrimeSearchParameters

Namespaces
namespace	occ
namespace	occ::crystal
	functionality related to periodic crystal structures, space groups, symmetry operations
namespace	occ::crystal::impl

Enumerations
enum class	occ::crystal::SubgroupType { occ::crystal::Translationengleiche , occ::crystal::Klassengleiche }
	Whether a group-subgroup relation preserves translations or class. More...

Functions
const std::vector< MaximalSubgroup > &	occ::crystal::maximal_subgroups (int space_group_number)
	The maximal subgroups of a space group.
std::vector< MaximalSubgroup >	occ::crystal::maximal_subgroups (int space_group_number, SubgroupType type)
	The maximal subgroups of a given type.
std::vector< SubgroupPath >	occ::crystal::subgroup_paths (int space_group_number, const SubgroupSearchParameters &params={})
	All subgroups reachable from a space group, by traversing the graph of maximal-subgroup relations.
Crystal	occ::crystal::to_subgroup (const Crystal &crystal, const SubgroupTransform &transform, double tolerance=1e-4, bool molecular_asymmetric_unit=true)
	Re-describe a crystal in one of its subgroups.
SubgroupTransform	occ::crystal::compose (const SubgroupTransform &first, const SubgroupTransform &second)
	Compose two subgroup transformations, applied left to right.
Crystal	occ::crystal::to_standard_setting (const Crystal &crystal, double tolerance=1e-4)
	Re-describe a crystal in the standard (ITA reference) setting of its space group.
Crystal	occ::crystal::with_grouped_asymmetric_unit (const Crystal &crystal, const IVec &groups, double tolerance=1e-4)
	Re-choose a crystal's asymmetric unit so that groups of atoms stay together.
Crystal	occ::crystal::with_molecular_asymmetric_unit (const Crystal &crystal, double tolerance=1e-4)
	Re-choose the asymmetric unit so that whole molecules stay together.
double	occ::crystal::z_prime (const Crystal &crystal)
	The number of molecules in the asymmetric unit, Z'.
bool	occ::crystal::has_whole_molecule_asymmetric_unit (const Crystal &crystal)
	True if the asymmetric unit consists of whole molecules.
std::optional< SubgroupTransform >	occ::crystal::find_subgroup_for_z_prime (const Crystal &crystal, const ZPrimeSearchParameters &params={})
	Find a subgroup in which the crystal has the target Z'.

Variables
const int	occ::crystal::impl::num_subgroup_edges
const int	occ::crystal::impl::subgroup_offsets [231]
const unsigned char	occ::crystal::impl::subgroup_edge_data []