Mostly same as (and derived from) clipper::Spacegroup. More...
#include <hkl_symmetry.hh>
Public Member Functions | |
| SpaceGroup (std::vector< clipper::Symop > &symops) | |
| constructor from symops | |
| SpaceGroup (const std::string &spgname) | |
| constructor from name | |
| SpaceGroup (const int &SpgNumber) | |
| constructor from number | |
| SpaceGroup (const clipper::Spacegroup &ClpSG) | |
| constructor from clipper | |
| void | init (std::vector< clipper::Symop > &symops) |
| initialise from symops | |
| void | init (const std::string &spgname) |
| initialise from name | |
| void | init (const int &SpgNumber) |
| initialise from number | |
| void | init (const clipper::Spacegroup &ClpSG) |
| initialise from clipper | |
| bool | Null () const |
| True if no valid space group has been constructed. | |
| clipper::Symop | Symop (const int &symN) const |
| return symN'th symop | |
| clipper::Symop | RotSymop (const int &symN) const |
| return symN'th rotational symop | |
| clipper::Symop | InvRotSymop (const int &symN) const |
| return symN'th inverse symop | |
| clipper::Symop_code | RotSymopCode (const int &symN) const |
| return symop codes for rotation symmetry operators | |
| clipper::Symop_code | InvRotSymopCode (const int &symN) const |
| return inverse symop codes for rotation symmetry operators | |
| SpaceGroup | PattersonGroup () const |
| return derived Patterson (Laue) group | |
| SpaceGroup | PointGroup () const |
| return derived point group | |
| char | LatType () const |
| return lattice type character | |
| SpaceGroup | NewLatticePointGroup (const char &Lattype) const |
| Return group with new lattice, keeping point group operators. | |
| std::vector< clipper::Symop_code > | SymopCodes () const |
| return all codes for ordered operators from clipper group | |
| bool | IsSymopIdentity (const int &symN) const |
| true if symN'th operator is identity | |
| std::string | formatAllSymops_as_xyz () const |
| real-space symops | |
| std::string | formatAllSymops_as_hkl () const |
| reciprocal symops | |
| std::string | Symbol_hm () const |
| Space group name. | |
| std::string | Symbol_hall () const |
| Space group name. | |
| int | Spacegroup_number () const |
| Space group number. | |
| int | CCP4_Spacegroup_number () const |
| CCP4 Space group number. | |
| clipper::HKL | put_in_asu (const clipper::HKL &hkl, int &isym) const |
| put hkl into asymmetric unit, return ISYM symmetry number (even for -h-k-l) | |
| clipper::HKL | get_from_asu (const clipper::HKL &hkl, const int &isym) const |
| get hkl from asymmetric unit, given ISYM symmetry number (even for -h-k-l) | |
| void | ChangeBasis (const scala::ReindexOp &reindex) |
| Change basis, reindex. | |
Friends | |
| bool | operator== (const SpaceGroup &a, const SpaceGroup &b) |
| Compare whole symops (including translations). | |
| bool | operator!= (const SpaceGroup &a, const SpaceGroup &b) |
Mostly same as (and derived from) clipper::Spacegroup.
but preserves the order of symmetry operators, as needed for unmerged MTZ files
| std::string scala::SpaceGroup::formatAllSymops_as_hkl | ( | ) | const |
reciprocal symops
< reciprocal symops
| std::string scala::SpaceGroup::formatAllSymops_as_xyz | ( | ) | const |
real-space symops
< real-space symops
| SpaceGroup scala::SpaceGroup::NewLatticePointGroup | ( | const char & | Lattype | ) | const |
Return group with new lattice, keeping point group operators.
return null group
1.6.3
