def testToAndFromDictConsistent(self): #Setup in effect testAtomIdx = 2 testConstraintA = tCode.AtomicCartesianConstraint(testAtomIdx, fixY=True) testConstraintB = tCode.AtomicCartesianConstraint(testAtomIdx, fixZ=True) self.atomicCartConstraints.append(testConstraintA) self.atomicCartConstraints.append(testConstraintB) self.createTestObjs() # expObj = self.testObjA inpDict = expObj.toDict() actObj = tCode.AtomicPositionConstraints.fromDict(inpDict)
def testReturnsExpectedStrForMultipleAtomConstraints(self):
atomIdxAFixed, atomIdxBFixed = 1, 2
atomConstraintA = geomConstraints.AtomicCartesianConstraint(
atomIdxAFixed, fixY=True)
atomConstraintB = geomConstraints.AtomicCartesianConstraint(
atomIdxBFixed, fixY=True, fixZ=True)
self.atomicConstraintObjs.append(atomConstraintA)
self.atomicConstraintObjs.append(atomConstraintB)
self.createTestObjs()
expStr = "1 Y 1 0.0 1.0 0.0\n" + "2 X 2 0.0 1.0 0.0\n" + "3 X 2 0.0 0.0 1.0"
actStr = tCode.getIonicConstraintsStrFromAtomicPosConstraintObj(
self.geoConstraints.atomicPositionConstraints, self.eleList)
self.assertEqual(expStr, actStr)
def _getAllExpectedAtomicGeomConstraints(self):
outConstraints = list()
for idx, unused in enumerate(self.fractPositions):
currConstraint = geomConstrHelp.AtomicCartesianConstraint(
idx, fixX=True)
outConstraints.append(currConstraint)
return outConstraints
def createTestObjs(self): #cart constraints cartConstraints = list() for idx in self.atomIndicesToFixX: currConstraint = tCode.AtomicCartesianConstraint(idx, fixX=True) cartConstraints.append( currConstraint ) # self.testObjA = tCode.GeomConstraints.initWithNoConstraints() self.testObjA.cellConstraints.anglesToFix = self.cellAnglesToFix self.testObjA.atomicPositionConstraints.atomicCartConstraints = cartConstraints
def createTestObjs(self):
self.geomConstrA = geomConstr.GeomConstraints.initWithNoConstraints()
atomicCartConstr = list()
for idx, comps in it.zip_longest(self.atomsToFix,
self.componentsToFix):
fixX = True if "X" in comps else False
fixY = True if "Y" in comps else False
fixZ = True if "Z" in comps else False
currConstr = geomConstr.AtomicCartesianConstraint(idx,
fixX=fixX,
fixY=fixY,
fixZ=fixZ)
atomicCartConstr.append(currConstr)
self.geomConstrA.atomicPositionConstraints.atomicCartConstraints = atomicCartConstr
def testReturnsExpectedForSingleAtomCoordFixed(self):
atomIdxFixed = 1 #Note indexing starts at zero
atomConstraint = geomConstraints.AtomicCartesianConstraint(
atomIdxFixed, fixX=True)
self.atomicConstraintObjs.append(atomConstraint)
self.createTestObjs()
expCastepAtomIdx = 1 #Because its the first "Y" element
expConstraintNumber = 1 #Simply means first constraint applied
expStr = "{} {} {} 1.0 0.0 0.0".format(1, self.eleList[atomIdxFixed],
expCastepAtomIdx)
actStr = tCode.getIonicConstraintsStrFromAtomicPosConstraintObj(
self.geoConstraints.atomicPositionConstraints, self.eleList)
self.assertEqual(expStr, actStr)
def createTestObjs(self):
kwargDict = {"fixX":self.fixX, "fixY":self.fixY, "fixZ":self.fixZ}
self.testObjA = tCode.AtomicCartesianConstraint(self.atomIdx, **kwargDict)
def testTwoCompareUnequal_differentAtomicConstraintObjs(self): atomicConstrA = tCode.AtomicCartesianConstraint(1,fixY=True) atomicConstrB = tCode.AtomicCartesianConstraint(1,fixZ=True) objA = tCode.AtomicPositionConstraints(atomicCartConstraints = [atomicConstrA]) objB = tCode.AtomicPositionConstraints(atomicCartConstraints = [atomicConstrB]) self.assertNotEqual(objA,objB)
def testTwoCompareEqual_oneWithBlankCartConstraints(self): atomicConstrA = tCode.AtomicCartesianConstraint(1) #not really a constraint objA = tCode.AtomicPositionConstraints.initWithNoConstraints() objB = tCode.AtomicPositionConstraints(atomicCartConstraints=[atomicConstrA]) self.assertEqual(objA,objB)
def testTwoUnequalObjsCompareUnequal_diffNumberOfConstraints(self): atomicConstrA = tCode.AtomicCartesianConstraint(1,fixX=True) objA = tCode.AtomicPositionConstraints.initWithNoConstraints() objB = tCode.AtomicPositionConstraints(atomicCartConstraints=[atomicConstrA]) self.assertNotEqual(objA, objB)
def testConstraintsPresentTrueIfBlankConstraintPassed(self): testAtomIdx = 3 blankConstraint = tCode.AtomicCartesianConstraint(testAtomIdx) self.atomicCartConstraints.append(blankConstraint) self.createTestObjs() self.assertFalse(self.testObjA.constraintsPresent)
def testConstraintsPresentTrueIfOnePassed(self): testAtomIdx = 2 testConstraint = tCode.AtomicCartesianConstraint(testAtomIdx, fixY=True) self.atomicCartConstraints.append(testConstraint) self.createTestObjs() self.assertTrue(self.testObjA.constraintsPresent)