def test_creation_rotation(self):
symOpPlus = SymmetryOperationFactory.createSymOp("-y,x-y,z")
symElePlus = SymmetryElementFactory.createSymElement(symOpPlus)
self.assertEquals(symElePlus.getRotationSense(), SymmetryElement.RotationSense.Positive)
symOpMinus = SymmetryOperationFactory.createSymOp("-x+y,-x,z")
symEleMinus = SymmetryElementFactory.createSymElement(symOpMinus)
self.assertEquals(symEleMinus.getRotationSense(), SymmetryElement.RotationSense.Negative)
def test_creation_rotation(self):
symOpPlus = SymmetryOperationFactory.createSymOp("-y,x-y,z")
symElePlus = SymmetryElementFactory.createSymElement(symOpPlus)
self.assertEqual(symElePlus.getRotationSense(), SymmetryElement.RotationSense.Positive)
symOpMinus = SymmetryOperationFactory.createSymOp("-x+y,-x,z")
symEleMinus = SymmetryElementFactory.createSymElement(symOpMinus)
self.assertEqual(symEleMinus.getRotationSense(), SymmetryElement.RotationSense.Negative)
def test_creation_axis(self):
symOp = SymmetryOperationFactory.createSymOp("x,y,-z")
symEle = SymmetryElementFactory.createSymElement(symOp)
self.assertEquals(symEle.getHMSymbol(), "m")
self.assertEquals(symEle.getAxis(), V3D(0,0,1))
rotation = SymmetryOperationFactory.createSymOp("x,-y,-z")
rotationElement = SymmetryElementFactory.createSymElement(rotation)
self.assertEquals(rotationElement.getHMSymbol(), "2")
self.assertEquals(rotationElement.getAxis(), V3D(1,0,0))
def test_creation_axis(self):
symOp = SymmetryOperationFactory.createSymOp("x,y,-z")
symEle = SymmetryElementFactory.createSymElement(symOp)
self.assertEquals(symEle.getHMSymbol(), "m")
self.assertEquals(symEle.getAxis(), V3D(0, 0, 1))
rotation = SymmetryOperationFactory.createSymOp("x,-y,-z")
rotationElement = SymmetryElementFactory.createSymElement(rotation)
self.assertEquals(rotationElement.getHMSymbol(), "2")
self.assertEquals(rotationElement.getAxis(), V3D(1, 0, 0))
def test_apply(self):
symOp = SymmetryOperationFactory.createSymOp("x,y,-z")
hkl1 = V3D(1, 1, 1)
hkl2 = symOp.apply(hkl1)
self.assertEquals(hkl2, V3D(1, 1, -1))
self.assertEquals(symOp.transformHKL(hkl2), hkl1)
def test_apply(self):
symOp = SymmetryOperationFactory.createSymOp("x,y,-z")
hkl1 = V3D(1, 1, 1)
hkl2 = symOp.apply(hkl1)
self.assertEquals(hkl2, V3D(1, 1, -1))
self.assertEquals(symOp.transformHKL(hkl2), hkl1)
def _symmetrize_by_generators(self, mdws, axisAligned, basis0, basis1, basis2, basis3, normalizeBasisVectors, translation, outputExtents, outputBins, numOp, symOp1, symOp2, symOp3, symOp4, symOp5): unit0, basisVec0 = self._destringify(basis0) unit1, basisVec1 = self._destringify(basis1) unit2, basisVec2 = self._destringify(basis2) unit3, basisVec3 = self._destringify(basis3) symOpList = [symOp1, symOp2, symOp3, symOp4, symOp5] for i in range(numOp): basisVec0_str = None basisVec1_str = None basisVec2_str = None basisVec3_str = None symOp = SymmetryOperationFactory.createSymOp(symOpList[i]) if basisVec0 is not None: coordinatesPrime = symOp.transformCoordinates(basisVec0) basisVec0_str = unit0[0] + ',' + unit0[1] + ',' + str(coordinatesPrime.getX()) \ + ',' + str(coordinatesPrime.getY()) + ',' + str(coordinatesPrime.getZ()) + ',' + '0' if basisVec1 is not None: coordinatesPrime = symOp.transformCoordinates(basisVec1) basisVec1_str = unit1[0] + ',' + unit1[1] + ',' + str(coordinatesPrime.getX()) \ + ',' + str(coordinatesPrime.getY()) + ',' + str(coordinatesPrime.getZ()) + ',' + '0' if basisVec2 is not None: coordinatesPrime = symOp.transformCoordinates(basisVec2) basisVec2_str = unit2[0] + ',' + unit2[1] + ',' + str(coordinatesPrime.getX()) \ + ',' + str(coordinatesPrime.getY()) + ',' + str(coordinatesPrime.getZ()) + ',' + '0' if basisVec3 is not None: coordinatesPrime = symOp.transformCoordinates(basisVec3) basisVec3_str = unit3[0] + ',' + unit3[1] + ',' + str(coordinatesPrime.getX()) \ + ',' + str(coordinatesPrime.getY()) + ',' + str(coordinatesPrime.getZ()) + ',' + '0' self._binned_ws += BinMD(InputWorkspace=mdws, AxisAligned=axisAligned, BasisVector0=basisVec0_str, BasisVector1=basisVec1_str, BasisVector2=basisVec2_str, BasisVector3=basisVec3_str, NormalizeBasisVectors=normalizeBasisVectors, Translation=translation, OutputExtents=outputExtents, OutputBins=outputBins) return
def test_creation(self):
self.assertRaises(RuntimeError, SymmetryOperationFactory.createSymOp,
"none")
SymmetryOperationFactory.createSymOp("x,y,-z")
def test_getInfo(self):
symOp = SymmetryOperationFactory.createSymOp("x, y, -z")
self.assertEquals(symOp.getOrder(), 2)
self.assertEquals(symOp.getIdentifier(), "x,y,-z")
def test_creation_no_rotation(self):
symOpNone = SymmetryOperationFactory.createSymOp("-x,-y,-z")
symEleNone = SymmetryElementFactory.createSymElement(symOpNone)
self.assertEquals(symEleNone.getRotationSense(), SymmetryElement.RotationSense.NoRotation)
def test_creation_no_axis(self):
symOp = SymmetryOperationFactory.createSymOp("-x,-y,-z")
symEle = SymmetryElementFactory.createSymElement(symOp)
self.assertEquals(symEle.getHMSymbol(), "-1")
self.assertEquals(symEle.getAxis(), V3D(0,0,0))
def test_creation_no_rotation(self):
symOpNone = SymmetryOperationFactory.createSymOp("-x,-y,-z")
symEleNone = SymmetryElementFactory.createSymElement(symOpNone)
self.assertEquals(symEleNone.getRotationSense(),
SymmetryElement.RotationSense.NoRotation)
def test_creation_no_axis(self):
symOp = SymmetryOperationFactory.createSymOp("-x,-y,-z")
symEle = SymmetryElementFactory.createSymElement(symOp)
self.assertEquals(symEle.getHMSymbol(), "-1")
self.assertEquals(symEle.getAxis(), V3D(0, 0, 0))
def test_creation(self):
self.assertRaises(RuntimeError, SymmetryOperationFactory.createSymOp, "none")
SymmetryOperationFactory.createSymOp("x,y,-z")
def test_getInfo(self):
symOp = SymmetryOperationFactory.createSymOp("x, y, -z")
self.assertEquals(symOp.getOrder(), 2)
self.assertEquals(symOp.getIdentifier(), "x,y,-z")
