occ::crystal::ZPrimeSearchParameters Struct Reference

#include <subgroup.h>

Public Attributes
std::optional< double >	target {1.0}
	The Z' wanted in the subgroup, usually 1.
int	max_index {4}
	Only consider subgroups up to this index.
int	max_depth {2}
	Only descend this many maximal-subgroup steps.
bool	translationengleiche {true}
	Follow translationengleiche relations (these keep the cell)
bool	klassengleiche {false}
	Follow klassengleiche relations (these enlarge the cell)
bool	require_whole_molecules {true}
	Require the resulting asymmetric unit to hold whole molecules.
double	tolerance {1e-4}
	Fractional-coordinate tolerance for matching atoms.

Member Data Documentation

klassengleiche

bool occ::crystal::ZPrimeSearchParameters::klassengleiche {false}

Follow klassengleiche relations (these enlarge the cell)

max_depth

int occ::crystal::ZPrimeSearchParameters::max_depth {2}

Only descend this many maximal-subgroup steps.

max_index

int occ::crystal::ZPrimeSearchParameters::max_index {4}

Only consider subgroups up to this index.

require_whole_molecules

bool occ::crystal::ZPrimeSearchParameters::require_whole_molecules {true}

Require the resulting asymmetric unit to hold whole molecules.

target

std::optional<double> occ::crystal::ZPrimeSearchParameters::target {1.0}

The Z' wanted in the subgroup, usually 1.

If unset, any Z' is accepted and the search just takes the lowest-index subgroup meeting the other requirements – which is what you want when Z' = 1 is unreachable with whole molecules. A molecule sitting on a mirror plane, for instance, may already have Z' = 1 while the asymmetric unit is still only half a molecule; dropping the mirror makes it whole but takes Z' to 2.

tolerance

double occ::crystal::ZPrimeSearchParameters::tolerance {1e-4}

Fractional-coordinate tolerance for matching atoms.

translationengleiche

bool occ::crystal::ZPrimeSearchParameters::translationengleiche {true}

Follow translationengleiche relations (these keep the cell)

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The documentation for this struct was generated from the following file:

• /home/runner/work/occ/occ/include/occ/crystal/subgroup.h