The Gnome Chemistry Utils
0.12.11
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Handle crystallographic space group symmetry. More...
#include <openbabel/math/spacegroup.h>
Public Member Functions | |
SpaceGroup () | |
~SpaceGroup () | |
void | AddTransform (const std::string &s) |
std::list< Vector > | Transform (Vector const &v) const |
Transform3d const * | GetFirstTransform (std::list< Transform3d * >::const_iterator &i) const |
Transform3d const * | GetNextTransform (std::list< Transform3d * >::const_iterator &i) const |
void | RegisterSpaceGroup (int nb=0,...) |
bool | operator== (const SpaceGroup &group) const |
int | operator!= (const SpaceGroup &group) const |
bool | IsValid () const |
unsigned | GetTransformsNumber () const |
void | SetHMName (std::string val) |
std::string | GetHMName (void) const |
std::string & | GetRefHMName (void) |
void | SetHallName (std::string val) |
std::string | GetHallName (void) const |
std::string & | GetRefHallName (void) |
void | SetId (unsigned val) |
unsigned | GetId (void) const |
unsigned & | GetRefId (void) |
Static Public Member Functions | |
static SpaceGroup const * | GetSpaceGroup (char const *name) |
static SpaceGroup const * | GetSpaceGroup (std::string const &name) |
static SpaceGroup const * | GetSpaceGroup (unsigned id) |
static std::list< SpaceGroup const * > & | GetSpaceGroups (unsigned id) |
static SpaceGroup const * | Find (SpaceGroup *group) |
Handle crystallographic space group symmetry.
Definition at line 41 of file spacegroup.h.
Constructs a new empty, and then invalid, SpaceGroup.
The desrtuctor. Destructs everything.
void gcu::SpaceGroup::AddTransform | ( | const std::string & | s | ) |
s | a string representing a transformation. |
Adds the transformation described by s to the group. s can follow either the CIF convention (identity is "x,y,z") or the CML convention ("1.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 0.0 1.0")
static SpaceGroup const* gcu::SpaceGroup::Find | ( | SpaceGroup * | group | ) | [static] |
group | a space group. |
Transform3d const* gcu::SpaceGroup::GetFirstTransform | ( | std::list< Transform3d * >::const_iterator & | i | ) | const |
i | an uninitialized iterator. |
Initializes the iterator and retrieves the fist Transform3d in the group.
gcu::SpaceGroup::GetHallName | ( | void | ) | const [inline] |
Definition at line 182 of file spacegroup.h.
gcu::SpaceGroup::GetHMName | ( | void | ) | const [inline] |
Definition at line 170 of file spacegroup.h.
gcu::SpaceGroup::GetId | ( | void | ) | const [inline] |
Definition at line 194 of file spacegroup.h.
Transform3d const* gcu::SpaceGroup::GetNextTransform | ( | std::list< Transform3d * >::const_iterator & | i | ) | const |
i | an iterator, initialized by GetFirstTransform() |
gcu::SpaceGroup::GetRefHallName | ( | void | ) | [inline] |
Definition at line 182 of file spacegroup.h.
gcu::SpaceGroup::GetRefHMName | ( | void | ) | [inline] |
Definition at line 170 of file spacegroup.h.
gcu::SpaceGroup::GetRefId | ( | void | ) | [inline] |
Definition at line 194 of file spacegroup.h.
static SpaceGroup const* gcu::SpaceGroup::GetSpaceGroup | ( | char const * | name | ) | [static] |
name | a group name. |
Retrieves the group corresopnding to name, which can be in Hermann-Mauguin or Hall convention with spaces between the groups such as "P 63/m c m" or "-P 6c 2".
static SpaceGroup const* gcu::SpaceGroup::GetSpaceGroup | ( | std::string const & | name | ) | [static] |
name | a group name. |
Retrieves the group corresopnding to name, which can be in Hermann-Mauguin or Hall convention with spaces between the groups such as "P 63/m c m" or "-P 6c 2".
static SpaceGroup const* gcu::SpaceGroup::GetSpaceGroup | ( | unsigned | id | ) | [static] |
id | a space group conventional identifier (between 1 and 230). |
static std::list<SpaceGroup const *>& gcu::SpaceGroup::GetSpaceGroups | ( | unsigned | id | ) | [static] |
id | a space group conventional identifier (between 1 and 230). |
unsigned gcu::SpaceGroup::GetTransformsNumber | ( | ) | const [inline] |
Definition at line 154 of file spacegroup.h.
bool gcu::SpaceGroup::IsValid | ( | ) | const |
int gcu::SpaceGroup::operator!= | ( | const SpaceGroup & | group | ) | const [inline] |
group | a SpaceGroup. |
Inequality operator.
Definition at line 146 of file spacegroup.h.
bool gcu::SpaceGroup::operator== | ( | const SpaceGroup & | group | ) | const |
group | a SpaceGroup. |
Equality operator.
void gcu::SpaceGroup::RegisterSpaceGroup | ( | int | nb = 0 , |
... | |||
) |
nb | a number of names |
Use it if the space group is unknown (might happen if no database has been loaded or if the HM name is not usual). nb is the number of optional alternative names known for the space group. It must be followed by these names.
gcu::SpaceGroup::SetHallName | ( | std::string | name | ) | [inline] |
name | the Hall name. |
Sets the Hall name for the group.
Definition at line 182 of file spacegroup.h.
gcu::SpaceGroup::SetHMName | ( | std::string | name | ) | [inline] |
name | the Hermann-Maugin name. |
Sets the Hermann-Mauguin name for the group.
Definition at line 170 of file spacegroup.h.
gcu::SpaceGroup::SetId | ( | unsigned | id | ) | [inline] |
id | a crystallographic group identifier. |
Sets the crystallographic group identifier.
Definition at line 194 of file spacegroup.h.
std::list<Vector> gcu::SpaceGroup::Transform | ( | Vector const & | v | ) | const |
v | a Vector. |
Evaluates the list of the effect of each transform in the group on v and eliminates duplicates.