Gemmi C++ API
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#include <cellred.hpp>
Public Member Functions | |
GruberVector (const Mat33 &m) | |
GruberVector (const std::array< double, 6 > &g6) | |
GruberVector (const UnitCell &u, char centring, bool track_change_of_basis=false) | |
GruberVector (const UnitCell &u, const SpaceGroup *sg, bool track_change_of_basis=false) | |
void | set_change_of_basis (const Op &op) |
std::array< double, 6 > | parameters () const |
std::array< double, 6 > | cell_parameters () const |
UnitCell | get_cell () const |
SellingVector | selling () const |
bool | is_normalized () const |
bool | is_buerger (double epsilon=1e-9) const |
void | normalize (double eps=1e-9) |
bool | buerger_step () |
int | buerger_reduce () |
bool | niggli_step (double epsilon=1e-9) |
int | niggli_reduce (double epsilon=1e-9, int iteration_limit=100) |
bool | is_niggli (double epsilon=1e-9) const |
Public Attributes | |
double | A |
double | B |
double | C |
double | xi |
double | eta |
double | zeta |
std::unique_ptr< Op > | change_of_basis |
Definition at line 24 of file cellred.hpp.
Definition at line 30 of file cellred.hpp.
Definition at line 38 of file cellred.hpp.
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Definition at line 41 of file cellred.hpp.
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Definition at line 47 of file cellred.hpp.
Definition at line 50 of file cellred.hpp.
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Definition at line 52 of file cellred.hpp.
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Definition at line 53 of file cellred.hpp.
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Definition at line 63 of file cellred.hpp.
SellingVector gemmi::GruberVector::selling | ( | ) | const |
Definition at line 398 of file cellred.hpp.
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Definition at line 67 of file cellred.hpp.
Definition at line 75 of file cellred.hpp.
Definition at line 85 of file cellred.hpp.
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Definition at line 124 of file cellred.hpp.
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Definition at line 152 of file cellred.hpp.
Definition at line 180 of file cellred.hpp.
Definition at line 224 of file cellred.hpp.
Definition at line 234 of file cellred.hpp.
double gemmi::GruberVector::A |
Definition at line 26 of file cellred.hpp.
double gemmi::GruberVector::B |
Definition at line 26 of file cellred.hpp.
double gemmi::GruberVector::C |
Definition at line 26 of file cellred.hpp.
double gemmi::GruberVector::xi |
Definition at line 26 of file cellred.hpp.
double gemmi::GruberVector::eta |
Definition at line 26 of file cellred.hpp.
double gemmi::GruberVector::zeta |
Definition at line 26 of file cellred.hpp.
std::unique_ptr<Op> gemmi::GruberVector::change_of_basis |
Definition at line 27 of file cellred.hpp.