GAP (HAPcryst) - Chapter 3: Algorithms of Orbit-Stabilizer Type

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3 Algorithms of Orbit-Stabilizer Type
3.1 Orbit Stabilizer for Crystallographic Groups
3.1-1 OrbitStabilizerInUnitCubeOnRight
3.1-2 OrbitStabilizerInUnitCubeOnRightOnSets
3.1-3 OrbitPartInVertexSetsStandardSpaceGroup
3.1-4 OrbitPartInFacesStandardSpaceGroup
3.1-5 OrbitPartAndRepresentativesInFacesStandardSpaceGroup
3.1-6 StabilizerOnSetsStandardSpaceGroup
3.1-7 RepresentativeActionOnRightOnSets
3.1-8 Getting other orbit parts
3.1-9 ShiftedOrbitPart
3.1-10 TranslationsToOneCubeAroundCenter
3.1-11 TranslationsToBox

### 3 Algorithms of Orbit-Stabilizer Type

We introduce a way to calculate a sufficient part of an orbit and the stabilizer of a point.

#### 3.1 Orbit Stabilizer for Crystallographic Groups

##### 3.1-1 OrbitStabilizerInUnitCubeOnRight

`‣ OrbitStabilizerInUnitCubeOnRight`( group, x ) | ( method )

Returns: A record containing

- `.stabilizer`: the stabilizer of x.

- `.orbit` set of vectors from \([0,1)^n\) which represents the orbit.

Let x be a rational vector from \([0,1)^n\) and group a space group in standard form. The function then calculates the part of the orbit which lies inside the cube \([0,1)^n\) and the stabilizer of x. Observe that every element of the full orbit differs from a point in the returned orbit only by a pure translation.

Note that the restriction to points from \([0,1)^n\) makes sense if orbits should be compared and the vector passed to `OrbitStabilizerInUnitCubeOnRight` should be an element of the returned orbit (part).

    gap> S:=SpaceGroup(3,5);;
    gap> OrbitStabilizerInUnitCubeOnRight(S,[1/2,0,9/11]);
    rec( orbit := [ [ 0, 1/2, 2/11 ], [ 1/2, 0, 9/11 ] ],
      stabilizer := Group([ [ [ 1, 0, 0, 0 ], [ 0, 1, 0, 0 ], [ 0, 0, 1, 0 ],
              [ 0, 0, 0, 1 ] ] ]) )
    gap> OrbitStabilizerInUnitCubeOnRight(S,[0,0,0]);
    rec( orbit := [ [ 0, 0, 0 ] ], stabilizer := <matrix group with 2 generators> )

If you are interested in other parts of the orbit, you can use `VectorModOne` (2.1-2) for the base point and the functions `ShiftedOrbitPart` (3.1-9), `TranslationsToOneCubeAroundCenter` (3.1-10) and `TranslationsToBox` (3.1-11) for the resulting orbit
Suppose we want to calculate the part of the orbit of `[4/3,5/3,7/3]` in the cube of sidelength `1` around this point:

    gap> S:=SpaceGroup(3,5);;
    gap> p:=[4/3,5/3,7/3];;
    gap> o:=OrbitStabilizerInUnitCubeOnRight(S,VectorModOne(p)).orbit;
    [ [ 1/3, 2/3, 1/3 ], [ 1/3, 2/3, 2/3 ] ]
    gap> box:=p+[[-1,1],[-1,1],[-1,1]];
    [ [ 1/3, 8/3, 7/3 ], [ 1/3, 8/3, 7/3 ], [ 1/3, 8/3, 7/3 ] ]
    gap> o2:=Concatenation(List(o,i->i+TranslationsToBox(i,box)));;
    gap> # This is what we looked for. But it is somewhat large:
    gap> Size(o2);
    54

##### 3.1-2 OrbitStabilizerInUnitCubeOnRightOnSets

`‣ OrbitStabilizerInUnitCubeOnRightOnSets`( group, set ) | ( method )

Returns: A record containing

- `.stabilizer`: the stabilizer of set.

- `.orbit` set of sets of vectors from \([0,1)^n\) which represents the orbit.

Calculates orbit and stabilizer of a set of vectors. Just as `OrbitStabilizerInUnitCubeOnRight` (3.1-1), it needs input from \([0,1)^n\). The returned orbit part `.orbit` is a set of sets such that every element of `.orbit` has a non-trivial intersection with the cube \([0,1)^n\). In general, these sets will not lie inside \([0,1)^n\) completely.

    gap> S:=SpaceGroup(3,5);;
    gap> OrbitStabilizerInUnitCubeOnRightOnSets(S,[[0,0,0],[0,1/2,0]]);
    rec( orbit := [ [ [ -1/2, 0, 0 ], [ 0, 0, 0 ] ],
                    [ [ 0, 0, 0 ], [ 0, 1/2, 0 ] ],
                    [ [ 1/2, 0, 0 ], [ 1, 0, 0 ] ] ],
      stabilizer := Group([ [ [ 1, 0, 0, 0 ], [ 0, 1, 0, 0 ],
                            [ 0, 0, 1, 0 ], [ 0, 0, 0, 1 ] ] ]) )

##### 3.1-3 OrbitPartInVertexSetsStandardSpaceGroup

`‣ OrbitPartInVertexSetsStandardSpaceGroup`( group, vertexset, allvertices ) | ( method )

Returns: Set of subsets of allvertices.

If allvertices is a set of vectors and vertexset is a subset thereof, then `OrbitPartInVertexSetsStandardSpaceGroup` returns that part of the orbit of vertexset which consists entirely of subsets of allvertices. Note that,unlike the other `OrbitStabilizer` algorithms, this does not require the input to lie in some particular part of the space.

    gap> S:=SpaceGroup(3,5);;
    gap> OrbitPartInVertexSetsStandardSpaceGroup(S,[[0,1,5],[1,2,0]],
    > Set([[1,2,0],[2,3,1],[1,2,6],[1,1,0],[0,1,5],[3/5,7,12],[1/17,6,1/2]]));
    [ [ [ 0, 1, 5 ], [ 1, 2, 0 ] ], [ [ 1, 2, 6 ], [ 2, 3, 1 ] ] ]
    gap> OrbitPartInVertexSetsStandardSpaceGroup(S, [[1,2,0]],
    > Set([[1,2,0],[2,3,1],[1,2,6],[1,1,0],[0,1,5],[3/5,7,12],[1/17,6,1/2]]));
    [ [ [ 0, 1, 5 ] ], [ [ 1, 1, 0 ] ], [ [ 1, 2, 0 ] ], [ [ 1, 2, 6 ] ], [ [ 2, 3, 1 ] ] ]

##### 3.1-4 OrbitPartInFacesStandardSpaceGroup

`‣ OrbitPartInFacesStandardSpaceGroup`( group, vertexset, faceset ) | ( method )

Returns: Set of subsets of faceset.

This calculates the orbit of a space group on sets restricted to a set of faces.
If faceset is a set of sets of vectors and vertexset is an element of faceset, then `OrbitPartInFacesStandardSpaceGroup` returns that part of the orbit of vertexset which consists entirely of elements of faceset.
Note that,unlike the other `OrbitStabilizer` algorithms, this does not require the input to lie in some particular part of the space.

##### 3.1-5 OrbitPartAndRepresentativesInFacesStandardSpaceGroup

`‣ OrbitPartAndRepresentativesInFacesStandardSpaceGroup`( group, vertexset, faceset ) | ( method )

Returns: A set of face-matrix pairs .

This is a slight variation of `OrbitPartInFacesStandardSpaceGroup` (3.1-4) that also returns a representative for every orbit element.

    gap> S:=SpaceGroup(3,5);;
    gap> OrbitPartInVertexSetsStandardSpaceGroup(S,[[0,1,5],[1,2,0]],
    > Set([[1,2,0],[2,3,1],[1,2,6],[1,1,0],[0,1,5],[3/5,7,12],[1/17,6,1/2]]));
    [ [ [ 0, 1, 5 ], [ 1, 2, 0 ] ], [ [ 1, 2, 6 ], [ 2, 3, 1 ] ] ]
    gap> OrbitPartInFacesStandardSpaceGroup(S,[[0,1,5],[1,2,0]],
    > Set( [ [ [ 0, 1, 5 ], [ 1, 2, 0 ] ], [[1/17,6,1/2],[1,2,7]]]));
    [ [ [ 0, 1, 5 ], [ 1, 2, 0 ] ] ]
    gap> OrbitPartAndRepresentativesInFacesStandardSpaceGroup(S,[[0,1,5],[1,2,0]],
    > Set( [ [ [ 0, 1, 5 ], [ 1, 2, 0 ] ], [[1/17,6,1/2],[1,2,7]]]));
    [ [ [ [ 0, 1, 5 ], [ 1, 2, 0 ] ],
          [ [ 1, 0, 0, 0 ], [ 0, 1, 0, 0 ], [ 0, 0, 1, 0 ], [ 0, 0, 0, 1 ] ] ] ]

##### 3.1-6 StabilizerOnSetsStandardSpaceGroup

`‣ StabilizerOnSetsStandardSpaceGroup`( group, set ) | ( method )

Returns: finite group of affine matrices (OnRight)

Given a set set of vectors and a space group group in standard form, this method calculates the stabilizer of that set in the full crystallographic group.

    gap> G:=SpaceGroup(3,12);;
    gap> v:=[ 0, 0,0 ];;
    gap> s:=StabilizerOnSetsStandardSpaceGroup(G,[v]);
    <matrix group with 2 generators>
    gap> s2:=OrbitStabilizerInUnitCubeOnRight(G,v).stabilizer;
    <matrix group with 2 generators>
    gap> s2=s;
    true

##### 3.1-7 RepresentativeActionOnRightOnSets

`‣ RepresentativeActionOnRightOnSets`( group, set, imageset ) | ( method )

Returns: Affine matrix.

Returns an element of the space group \(S\) which takes the set set to the set imageset. The group must be in standard form and act on the right.

    gap> S:=SpaceGroup(3,5);;
    gap> RepresentativeActionOnRightOnSets(G, [[0,0,0],[0,1/2,0]],
    >        [ [ 0, 1/2, 0 ], [ 0, 1, 0 ] ]);
    [ [ 0, -1, 0, 0 ], [ -1, 0, 0, 0 ], [ 0, 0, -1, 0 ], [ 0, 1, 0, 1 ] ]

##### 3.1-8 Getting other orbit parts

HAPcryst does not calculate the full orbit but only the part of it having coefficients between \(-1/2\) and \(1/2\). The other parts of the orbit can be calculated using the following functions.

##### 3.1-9 ShiftedOrbitPart

`‣ ShiftedOrbitPart`( point, orbitpart ) | ( method )

Returns: Set of vectors

Takes each vector in orbitpart to the cube unit cube centered in point.

    gap> ShiftedOrbitPart([0,0,0],[[1/2,1/2,1/3],-[1/2,1/2,1/2],[19,3,1]]);
    [ [ 1/2, 1/2, 1/3 ], [ 1/2, 1/2, 1/2 ], [ 0, 0, 0 ] ]
    gap> ShiftedOrbitPart([1,1,1],[[1/2,1/2,1/2],-[1/2,1/2,1/2]]);
    [ [ 3/2, 3/2, 3/2 ] ]

##### 3.1-10 TranslationsToOneCubeAroundCenter

`‣ TranslationsToOneCubeAroundCenter`( point, center ) | ( method )

Returns: List of integer vectors

This method returns the list of all integer vectors which translate point into the box center\(+[-1/2,1/2]^n\)

    gap> TranslationsToOneCubeAroundCenter([1/2,1/2,1/3],[0,0,0]);
    [ [ 0, 0, 0 ], [ 0, -1, 0 ], [ -1, 0, 0 ], [ -1, -1, 0 ] ]
    gap> TranslationsToOneCubeAroundCenter([1,0,1],[0,0,0]);
    [ [ -1, 0, -1 ] ]

##### 3.1-11 TranslationsToBox

`‣ TranslationsToBox`( point, box ) | ( method )

Returns: An iterator of integer vectors or the empty iterator

Given a vector \(v\) and a list of pairs, this function returns the translation vectors (integer vectors) which take \(v\) into the box box. The box box has to be given as a list of pairs.

    gap> TranslationsToBox([0,0],[[1/2,2/3],[1/2,2/3]]);
    [  ]
    gap> TranslationsToBox([0,0],[[-3/2,1/2],[1,4/3]]);
    [ [ -1, 1 ], [ 0, 1 ] ]
    gap> TranslationsToBox([0,0],[[-3/2,1/2],[2,1]]);
    Error, Box must not be empty called from
    ...

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