Collaboration diagram for ObjCryst::SpaceGroup:
Public Member Functions | |
| SpaceGroup () | |
| Default Constructor (initializes in P1). | |
| SpaceGroup (const string &spgId) | |
| Constructor with a specified spacegroup symbol or number. | |
| ~SpaceGroup () | |
| Destructor. | |
| void | ChangeSpaceGroup (const string &spgId) |
| Change the Spacegroup. | |
| const string & | GetName () const |
| Get the name of this spacegroup (its name, as supplied initially by the calling program or user). | |
| bool | IsInAsymmetricUnit (const REAL x, const REAL y, const REAL z) const |
| Test if a given scatterer at (x,y,z) is in the asymmetric unit. | |
| void | ChangeToAsymmetricUnit (REAL x, REAL y, REAL z) const |
| Move (x,y,z) coordinates to their equivalent in the asym unit. | |
| const AsymmetricUnit & | GetAsymUnit () const |
| Get the AsymmetricUnit for this spacegroup. | |
| int | GetSpaceGroupNumber () const |
| Id number of the spacegroup. | |
| bool | IsCentrosymmetric () const |
| Is the crystal centrosymmetric ? | |
| int | GetNbTranslationVectors () const |
| Number of translation vectors (1 for 'P' cells, 2 for 'I', 4 for 'F',etc..). | |
| CrystMatrix_REAL | GetTranslationVectors () const |
| Return all Translation Vectors, as a 3 columns-array. | |
| CrystMatrix_REAL | GetAllSymmetrics (const REAL x, const REAL y, const REAL z, const bool noCenter=false, const bool noTransl=false, const bool noIdentical=false) const |
| Get all equivalent positions of a (xyz) position. | |
| int | GetNbSymmetrics (const bool noCenter=false, const bool noTransl=false) const |
| Return the number of equivalent positions in the spacegroup, ie the multilicity of the general position. | |
| void | Print () const |
| Prints a description of the spacegroup (symbol, properties). | |
| bool | HasInversionCenter () const |
| Is centrosymmetric ? | |
| bool | IsInversionCenterAtOrigin () const |
| Is the center of symmetry at the origin ? | |
| const cctbx::sgtbx::space_group & | GetCCTbxSpg () const |
| Get the underlying cctbx Spacegroup object. | |
| const RefinableObjClock & | GetClockSpaceGroup () const |
| Get the SpaceGroup Clock (corresponding to the time of the initialization of the SpaceGroup). | |
| unsigned int | GetUniqueAxis () const |
| Which is the unique axis (for monoclinic space groups ). | |
| char | GetExtension () const |
| Extension to space group symbol ('1','2':origin choice ; 'R','H'=rhomboedral/hexagonal). | |
| unsigned int | AreReflEquiv (const REAL h1, const REAL k1, const REAL l1, const REAL h2, const REAL k2, const REAL l2) const |
| Are these reflections equivalent ? | |
| CrystMatrix_REAL | GetAllEquivRefl (const REAL h, const REAL k, const REAL l, const bool excludeFriedelMate=false, const bool forceFriedelLaw=false) const |
| Get the list of all equivalent reflections. | |
| bool | IsReflSystematicAbsent (const REAL h, const REAL k, const REAL l) const |
| Is the reflection systematically absent ? | |
| bool | IsReflCentric (const REAL h, const REAL k, const REAL l) const |
| Is the reflection centric ? | |
| unsigned int | GetExpectedIntensityFactor (const REAL h, const REAL k, const REAL l) const |
| Get the "expected intensity factor" for a given reflection. | |
Private Member Functions | |
| void | InitSpaceGroup (const string &spgId) |
| Init the spaceGroup object from its name. | |
Private Attributes | |
| string | mId |
| Spacegroup's name ( 'I422', 'D2^8','230') Maybe we should only store the Hermann-Mauguin symbol, rather than storing the string which was initially given by the user/program for the initialization. | |
| cctbx::sgtbx::space_group * | mpCCTbxSpaceGroup |
| SgOps structure for this spacegroup. (Symmetry operations). | |
| bool | mHasInversionCenter |
| Is spacegroup centrosymmetric ? | |
| bool | mIsInversionCenterAtOrigin |
| Is center of symmetry at the origin ? | |
| AsymmetricUnit | mAsymmetricUnit |
| The spacegroup asymmetric unit. | |
| RefinableObjClock | mClock |
| The Spacegroup clock. | |
| unsigned int | mUniqueAxisId |
| Unique axis number (0=a,1=b,2=c). | |
| unsigned long | mNbSym |
| Number of symmetry operations (excluding center, and translations). | |
| unsigned long | mNbTrans |
| Number of lattice translations, including (0,0,0). | |
| unsigned long | mSpgNumber |
| SpaceGroup Number. | |
| char | mExtension |
| Extension to space group symbol (1,2:origin choice ; R,H=rhomboedral/hexagonal). | |
This class includes functions to get basic information about the symmetries, as well as getting all symmetrics for a given position in a unit cell.
This class included a pointer to a function calculating the "geometrical structure factor" (ie the sum of sin() and cos() for all symetrics, as could be found in the old version of the (red) International Tables), which was used to speed up computation of structure factors by using pre-factorised formulas. This is not used anymore, since methods can be used to speed up computations.
This class uses R. Grosse-Kunstleve 'SgLite' package, which is part of the Pymol package : http://pymol.sourceforge.net/
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Default Constructor (initializes in P1). You can use later SpaceGroup::ChangeSpaceGroup() to set the spacegroup. |
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Constructor with a specified spacegroup symbol or number.
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Destructor.
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Are these reflections equivalent ?
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Change the Spacegroup.
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Move (x,y,z) coordinates to their equivalent in the asym unit.
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Get the list of all equivalent reflections.
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Get all equivalent positions of a (xyz) position.
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Get the AsymmetricUnit for this spacegroup.
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Get the underlying cctbx Spacegroup object.
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Get the SpaceGroup Clock (corresponding to the time of the initialization of the SpaceGroup).
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Get the "expected intensity factor" for a given reflection. This is the number of times the reflection is identical to the reflections deduced by the symmetry operators, under all distinct pure rotationnal symmetry operations of the space group. This is used for the probability distribution of reflection intensities. See:
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Extension to space group symbol ('1','2':origin choice ; 'R','H'=rhomboedral/hexagonal).
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Get the name of this spacegroup (its name, as supplied initially by the calling program or user).
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Return the number of equivalent positions in the spacegroup, ie the multilicity of the general position.
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Number of translation vectors (1 for 'P' cells, 2 for 'I', 4 for 'F',etc..).
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Id number of the spacegroup.
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Return all Translation Vectors, as a 3 columns-array. The first vector is always [0,0,0]
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Which is the unique axis (for monoclinic space groups ).
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Is centrosymmetric ?
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Init the spaceGroup object from its name. Initialize the SgOps & HM_as_Hall structures (SgLite), and set the function pointers to the functions used to compute the geometrical structure factors. |
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Is the crystal centrosymmetric ?
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Test if a given scatterer at (x,y,z) is in the asymmetric unit.
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Is the center of symmetry at the origin ?
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Is the reflection centric ?
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Is the reflection systematically absent ?
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Prints a description of the spacegroup (symbol, properties).
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The spacegroup asymmetric unit.
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The Spacegroup clock.
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Extension to space group symbol (1,2:origin choice ; R,H=rhomboedral/hexagonal).
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Is spacegroup centrosymmetric ?
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Spacegroup's name ( 'I422', 'D2^8','230') Maybe we should only store the Hermann-Mauguin symbol, rather than storing the string which was initially given by the user/program for the initialization.
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Is center of symmetry at the origin ?
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Number of symmetry operations (excluding center, and translations).
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Number of lattice translations, including (0,0,0).
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SgOps structure for this spacegroup. (Symmetry operations). See sglite subdirectory for more information. This is (c) R. Gross-Kunstleve, part of PyMol software http://pymol.sourceforge.net/ |
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SpaceGroup Number.
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Unique axis number (0=a,1=b,2=c).
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1.3.6
![$ \left[ \begin {array}{ccc} 0 & 0 & 0 \end{array} \right] $](form_31.png)
for a 'P' Cell, ![$ \left[ \begin {array}{ccc} 0 & 0 & 0 \\ \frac{1}{2} & \frac{1}{2} & \frac{1}{2} \\ \end{array} \right] $](form_32.png)
for a 'I' cell, and ![$ \left[ \begin {array}{ccc} 0 & 0 & 0 \\ \frac{1}{2} & \frac{1}{2} & 0 \\ \frac{1}{2} & 0 & \frac{1}{2} \\ 0 & \frac{1}{2} & \frac{1}{2} \\ \end{array} \right] $](form_33.png)
for a 'F' cell,etc...