Handle crystallographic space group symmetry.
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#include <openbabel/math/spacegroup.h>
List of all members.
Detailed Description
Handle crystallographic space group symmetry.
- Since:
- version 0.12
- See also:
- transform3d
Definition at line 41 of file spacegroup.h.
Constructor & Destructor Documentation
gcu::SpaceGroup::SpaceGroup |
( |
| ) |
|
Constructs a new empty, and then invalid, SpaceGroup.
gcu::SpaceGroup::~SpaceGroup |
( |
| ) |
|
The desrtuctor. Destructs everything.
Member Function Documentation
void gcu::SpaceGroup::AddTransform |
( |
const std::string & |
s | ) |
|
- Parameters:
-
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")
- Parameters:
-
- Returns:
- a space group from the database identical to group if any.
- Parameters:
-
i | an uninitialized iterator. |
Initializes the iterator and retrieves the fist Transform3d in the group.
- Returns:
- the first Transform3d.
gcu::SpaceGroup::GetHallName |
( |
void |
| ) |
const [inline] |
- Returns:
- the Hall name for the group.
Definition at line 182 of file spacegroup.h.
gcu::SpaceGroup::GetHMName |
( |
void |
| ) |
const [inline] |
- Returns:
- the Hermann-Mauguin name for the group.
Definition at line 170 of file spacegroup.h.
gcu::SpaceGroup::GetId |
( |
void |
| ) |
const [inline] |
- Returns:
- the crystallographic group identifier.
Definition at line 194 of file spacegroup.h.
gcu::SpaceGroup::GetRefHallName |
( |
void |
| ) |
[inline] |
- Returns:
- the Hall name for the group as a reference.
Definition at line 182 of file spacegroup.h.
gcu::SpaceGroup::GetRefHMName |
( |
void |
| ) |
[inline] |
- Returns:
- the Hermann-Mauguin name for the group as a reference.
Definition at line 170 of file spacegroup.h.
gcu::SpaceGroup::GetRefId |
( |
void |
| ) |
[inline] |
- Returns:
- the crystallographic group identifier as a reference.
Definition at line 194 of file spacegroup.h.
static SpaceGroup const* gcu::SpaceGroup::GetSpaceGroup |
( |
char const * |
name | ) |
[static] |
- Parameters:
-
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".
- Returns:
- the found SpaceGroup if any.
static SpaceGroup const* gcu::SpaceGroup::GetSpaceGroup |
( |
std::string const & |
name | ) |
[static] |
- Parameters:
-
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".
- Returns:
- the found SpaceGroup if any.
static SpaceGroup const* gcu::SpaceGroup::GetSpaceGroup |
( |
unsigned |
id | ) |
[static] |
- Parameters:
-
id | a space group conventional identifier (between 1 and 230). |
- Returns:
- a SpaceGroup corresponding to the identifier.
static std::list<SpaceGroup const *>& gcu::SpaceGroup::GetSpaceGroups |
( |
unsigned |
id | ) |
[static] |
- Parameters:
-
id | a space group conventional identifier (between 1 and 230). |
- Returns:
- a list of all group variants corresponding to the identifier.
unsigned gcu::SpaceGroup::GetTransformsNumber |
( |
| ) |
const [inline] |
- Returns:
- the number of transformations in the group definition.
Definition at line 154 of file spacegroup.h.
bool gcu::SpaceGroup::IsValid |
( |
| ) |
const |
- Returns:
- true if the group definition is valid.
int gcu::SpaceGroup::operator!= |
( |
const SpaceGroup & |
group | ) |
const [inline] |
- Parameters:
-
Inequality operator.
- Returns:
- true if the groups are different.
Definition at line 146 of file spacegroup.h.
bool gcu::SpaceGroup::operator== |
( |
const SpaceGroup & |
group | ) |
const |
- Parameters:
-
Equality operator.
- Returns:
- true if the groups are identical, that is have the same list of transformations.
void gcu::SpaceGroup::RegisterSpaceGroup |
( |
int |
nb = 0 , |
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|
|
... |
|
) |
| |
- Parameters:
-
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] |
- Parameters:
-
Sets the Hall name for the group.
Definition at line 182 of file spacegroup.h.
gcu::SpaceGroup::SetHMName |
( |
std::string |
name | ) |
[inline] |
- Parameters:
-
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] |
- Parameters:
-
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 |
- Parameters:
-
Evaluates the list of the effect of each transform in the group on v and eliminates duplicates.
- Returns:
- the list of the images of v.
The documentation for this class was generated from the following file: