def createTestObjs(self): #Create co-ordinates self.cellA = uCellHelp.UnitCell(lattParams=self.lattParams, lattAngles=self.lattAngles) self.cellA.cartCoords = self.coords #Create a simple one-step trajectory self.stepA = trajCoreHelp.TrajStepFlexible(unitCell=self.cellA) self.trajA = trajCoreHelp.TrajectoryInMemory([self.stepA]) #Create bins then options objects self.distBinsA = binResHelp.BinnedResultsStandard.fromBinEdges(self.distBinEdgesA) self.planarBinsA = binResHelp.BinnedResultsStandard.fromBinEdges(self.planarBinEdgesA) self.distBinsB = binResHelp.BinnedResultsStandard.fromBinEdges(self.distBinEdgesB) self.planarBinsB = binResHelp.BinnedResultsStandard.fromBinEdges(self.planarBinEdgesB) #binResObj, indicesA, indicesB, volume=None, minDistAToB=False): self.minDistsOptsA = calcDistribCoreHelp.CalcRdfOptions(self.distBinsA, self.indicesA_optsA, self.indicesB_optsA, minDistAToB=True) self.minDistsOptsB = calcDistribCoreHelp.CalcRdfOptions(self.distBinsB, self.indicesA_optsB, self.indicesB_optsB, minDistAToB=True) #binResObj, indices, planeEqn=None, volume=None): self.planarDistOptsA = calcRadImpl.CalcPlanarRdfOptions(self.planarBinsA, self.indicesA_optsA) self.planarDistOptsB = calcRadImpl.CalcPlanarRdfOptions(self.planarBinsB, self.indicesA_optsB) self.optsObjs = [ [self.minDistsOptsA, self.planarDistOptsA], [self.minDistsOptsB, self.planarDistOptsB] ]
def createTestObjs(self): dudBinObj = None currArgs = [dudBinObj, self.primaryIndices, [2,8,9]] self.distOptsObj = calcDistribCoreHelp.CalcRdfOptions(*currArgs, minDistAToB=True) currArgs = [dudBinObj, self.primaryIndices] self.planarDistsOptsObj = calcRadImpl.CalcPlanarRdfOptions(*currArgs)
def testExpectedCaseA_commandInterface(self):
optsObj = tCode.CalcPlanarRdfOptions(self.binResObjA,
self.indicesA,
planeEqn=self.planeEqn,
volume=self.inpVolumes)
expBinObj = self._loadExpBinsCaseA()
tCode.populatePlanarRdfsFromOptionsObjs(self.trajA, [optsObj])
actBinObj = self.binResObjA
self.assertEqual(expBinObj, actBinObj)
def createTestObjs(self): #Geom self.cellA = uCellHelp.UnitCell(lattParams=self.lattParams, lattAngles=self.lattAngles) self.cellA.cartCoords = self.coords #Options objects currArgs = [self.rdfBinObj, self.indicesA, self.indicesB] self.rdfOptObj = distrOptObjHelp.CalcRdfOptions(*currArgs, minDistAToB=self.minDistAToB, filterBasedOnBins=self.rdfFilterBasedOnBins) self.planarOptObj = calcRadImpl.CalcPlanarRdfOptions(self.dudBinResObj, self.indicesA, planeEqn=self.planeEqn) #Create sparse matrix populator and populate it self.sparseMatrixObj = atomComboObjsMapHelp.getSparseMatrixCalculatorFromOptsObjIter([self.rdfOptObj, self.planarOptObj]) self.sparseMatrixObj.calcMatricesForGeom(self.cellA) #Create the binner object self.testObj = atomComboObjsMapHelp.getMultiDimBinValGetterFromOptsObjs([self.rdfOptObj,self.planarOptObj])
def createTestObjs(self): #Create the geometry self.cellA = uCellHelp.UnitCell(lattParams=self.lattParams, lattAngles=self.lattAngles) self.cellA.cartCoords = self.coords #Create opts for both planar and min dists dudBinsObj = None self.planarOpts = calcRadImpl.CalcPlanarRdfOptions(dudBinsObj, self.planarIndices, planeEqn=self.planeEqn) self.optsObj = calcDistribCoreHelp.CalcRdfOptions(dudBinsObj, self.fromIndices, self.toIndices, minDistAToB=True) #Create sparse matrix object + populate arrays self.sparseMatrixObj = atomComboObjsMapHelp.getSparseMatrixCalculatorFromOptsObjIter([self.planarOpts, self.optsObj]) self.sparseMatrixObj.calcMatricesForGeom(self.cellA) #Create the individual binner objects self.planarBinner = tCode._PlanarDistsGetOneDimValsToBin(self.planeEqn, self.planarIndices) self.minDistBinner = tCode._MinDistsGetOneDimValsToBin(self.fromIndices, self.toIndices) #Create the binner object self.testObj = atomComboCoreHelp._GetMultiDimValsToBinFromSparseMatrices([self.planarBinner, self.minDistBinner])
def testExpectedCallToPopulate_forPlanarRdfObj(self, mockPopulateOpts): #Only care about what type of class these options are optsA = calcRadDistribImplHelp.CalcPlanarRdfOptions(self.binObjA, [1]) optsB = calcRadDistribImplHelp.CalcPlanarRdfOptions(self.binObjA, [1]) tCode._populateInpOptsUsingTrajs([[optsA, optsB]], self.inpTrajs) mockPopulateOpts.assert_called()
def createTestObjs(self):
binVals = {"rdf": self.rdfVals}
self.binResA = binResHelp.BinnedResultsStandard.fromBinEdges(
self.binEdges, binVals=binVals)
self.optObjA = tCode.CalcPlanarRdfOptions(self.binResA, None)
def createTestObjs(self): dudBinObj, dudSecondaryIndices = None, [5] currArgs = [dudBinObj, self.primaryIndicesA, dudSecondaryIndices] self.objA = calcDistribCoreHelp.CalcRdfOptions(*currArgs, minDistAToB=True) self.objB = calcRadImpl.CalcPlanarRdfOptions(dudBinObj, self.primaryIndicesB)