def mergeAtomicComposition(self, _xsDataAtomicComposition1, _xsDataAtomicComposition2):
EDFactoryPluginStatic.loadModule("XSDataRaddosev10")
mergedAtomicComposition = XSDataAtomicComposition()
dictionary = {}
for atom in _xsDataAtomicComposition2.getAtom():
dictionary[atom.getSymbol().getValue()] = atom.getNumberOf().getValue()
for atom1 in _xsDataAtomicComposition1.getAtom():
symbol = atom1.getSymbol().getValue()
if (self.exists(symbol, _xsDataAtomicComposition2) == True):
mergedAtom = XSDataAtom()
mergedAtom.setNumberOf(XSDataDouble(atom1.getNumberOf().getValue() + dictionary[symbol]))
mergedAtom.setSymbol(XSDataString(symbol))
mergedAtomicComposition.addAtom(mergedAtom)
else:
mergedAtomicComposition.addAtom(atom1)
for atom2 in _xsDataAtomicComposition2.getAtom():
symbol = atom2.getSymbol().getValue()
if (self.exists(symbol, _xsDataAtomicComposition1) == False):
mergedAtomicComposition.addAtom(atom2)
return mergedAtomicComposition
def mergeAtomicComposition(self, _xsDataAtomicComposition1,
_xsDataAtomicComposition2):
EDFactoryPluginStatic.loadModule("XSDataRaddosev10")
mergedAtomicComposition = XSDataAtomicComposition()
dictionary = {}
for atom in _xsDataAtomicComposition2.getAtom():
dictionary[
atom.getSymbol().getValue()] = atom.getNumberOf().getValue()
for atom1 in _xsDataAtomicComposition1.getAtom():
symbol = atom1.getSymbol().getValue()
if (self.exists(symbol, _xsDataAtomicComposition2) == True):
mergedAtom = XSDataAtom()
mergedAtom.setNumberOf(
XSDataDouble(atom1.getNumberOf().getValue() +
dictionary[symbol]))
mergedAtom.setSymbol(XSDataString(symbol))
mergedAtomicComposition.addAtom(mergedAtom)
else:
mergedAtomicComposition.addAtom(atom1)
for atom2 in _xsDataAtomicComposition2.getAtom():
symbol = atom2.getSymbol().getValue()
if (self.exists(symbol, _xsDataAtomicComposition1) == False):
mergedAtomicComposition.addAtom(atom2)
return mergedAtomicComposition
def testSetDataModelInput(self):
# Crystal
from XSDataRaddosev10 import XSDataRaddoseInput
xsDataRaddoseInput = XSDataRaddoseInput()
from XSDataCommon import XSDataString
from XSDataCommon import XSDataDouble
from XSDataCommon import XSDataAngle
from XSDataCommon import XSDataLength
from XSDataCommon import XSDataSize
from XSDataCommon import XSDataInteger
from XSDataRaddosev10 import XSDataCell
from XSDataRaddosev10 import XSDataAtom
from XSDataRaddosev10 import XSDataAtomicComposition
xsDataAtomSulfur = XSDataAtom()
xsDataAtomSulfur.setNumberOf(XSDataDouble(4))
xsDataAtomSulfur.setSymbol(XSDataString("S"))
xsDataAtomSelenium = XSDataAtom()
xsDataAtomSelenium.setNumberOf(XSDataDouble(4))
xsDataAtomSelenium.setSymbol(XSDataString("Se"))
xsDataAtomicComposition = XSDataAtomicComposition()
xsDataAtomicComposition.addAtom(xsDataAtomSulfur)
xsDataAtomicComposition.addAtom(xsDataAtomSelenium)
xsDataRaddoseInput.setCrystalPATM(xsDataAtomicComposition)
xsDataRaddoseInput.setCrystalNRES(XSDataInteger(295))
xsDataRaddoseInput.setCrystalNMON(XSDataInteger(8))
xsDataCell = XSDataCell(angle_alpha=XSDataAngle(90.0),
angle_beta=XSDataAngle(90.0),
angle_gamma=XSDataAngle(90.0),
length_a=XSDataLength(78.9),
length_b=XSDataLength(95.162),
length_c=XSDataLength(104.087))
xsDataSizeCrystal = XSDataSize(XSDataLength(0.1), XSDataLength(0.1),
XSDataLength(0.1))
xsDataRaddoseInput.setCrystalCell(xsDataCell)
xsDataRaddoseInput.setCrystalSize(xsDataSizeCrystal)
# Beam
from XSDataCommon import XSDataFlux
from XSDataCommon import XSDataWavelength
from XSDataCommon import XSDataTime
xsDataSize = XSDataSize(x=XSDataLength(0.1), y=XSDataLength(0.1))
xsDataRaddoseInput.setBeamSize(xsDataSize)
xsDataRaddoseInput.setBeamFlux(XSDataFlux(1e+12))
xsDataRaddoseInput.setBeamWavelength(XSDataWavelength(2.41))
xsDataRaddoseInput.setBeamExposureTime(XSDataTime(1))
xsDataRaddoseInput.setNumberOfImages(XSDataInteger(1))
xsDataRaddoseInput.exportToFile(self.strObtainedInputFile)
strExpectedInput = self.readAndParseFile(self.strReferenceInputFile)
strObtainedInput = self.readAndParseFile(self.strObtainedInputFile)
xsDataRaddoseInputExpected = XSDataRaddoseInput.parseString(
strExpectedInput)
xsDataRaddoseInputObtained = XSDataRaddoseInput.parseString(
strObtainedInput)
EDAssert.equal(xsDataRaddoseInputExpected.marshal(),
xsDataRaddoseInputObtained.marshal())
def testSetDataModelInput(self):
# Crystal
from XSDataRaddosev10 import XSDataRaddoseInput
xsDataRaddoseInput = XSDataRaddoseInput()
from XSDataCommon import XSDataString
from XSDataCommon import XSDataFloat
from XSDataCommon import XSDataAngle
from XSDataCommon import XSDataLength
from XSDataCommon import XSDataSize
from XSDataCommon import XSDataInteger
from XSDataRaddosev10 import XSDataCell
from XSDataRaddosev10 import XSDataAtom
from XSDataRaddosev10 import XSDataAtomicComposition
xsDataAtomSulfur = XSDataAtom()
xsDataAtomSulfur.setNumberOf(XSDataFloat(4))
xsDataAtomSulfur.setSymbol(XSDataString("S"))
xsDataAtomSelenium = XSDataAtom()
xsDataAtomSelenium.setNumberOf(XSDataFloat(4))
xsDataAtomSelenium.setSymbol(XSDataString("Se"))
xsDataAtomicComposition = XSDataAtomicComposition()
xsDataAtomicComposition.addAtom(xsDataAtomSulfur)
xsDataAtomicComposition.addAtom(xsDataAtomSelenium)
xsDataRaddoseInput.setCrystalPATM(xsDataAtomicComposition)
xsDataRaddoseInput.setCrystalNRES(XSDataInteger(295))
xsDataRaddoseInput.setCrystalNMON(XSDataInteger(8))
xsDataCell = XSDataCell(angle_alpha = XSDataAngle(90.0),
angle_beta = XSDataAngle(90.0),
angle_gamma = XSDataAngle(90.0),
length_a = XSDataLength(78.9),
length_b = XSDataLength(95.162),
length_c = XSDataLength(104.087))
xsDataSizeCrystal = XSDataSize(XSDataLength(0.1),
XSDataLength(0.1),
XSDataLength(0.1))
xsDataRaddoseInput.setCrystalCell(xsDataCell)
xsDataRaddoseInput.setCrystalSize(xsDataSizeCrystal)
# Beam
from XSDataCommon import XSDataFlux
from XSDataCommon import XSDataWavelength
from XSDataCommon import XSDataTime
xsDataSize = XSDataSize(x = XSDataLength(0.1),
y = XSDataLength(0.1))
xsDataRaddoseInput.setBeamSize(xsDataSize)
xsDataRaddoseInput.setBeamFlux(XSDataFlux(1e+12))
xsDataRaddoseInput.setBeamWavelength(XSDataWavelength(2.41))
xsDataRaddoseInput.setBeamExposureTime(XSDataTime(1))
xsDataRaddoseInput.setNumberOfImages(XSDataInteger(1))
xsDataRaddoseInput.exportToFile(self.strObtainedInputFile)
strExpectedInput = self.readAndParseFile (self.strReferenceInputFile)
strObtainedInput = self.readAndParseFile (self.strObtainedInputFile)
xsDataRaddoseInputExpected = XSDataRaddoseInput.parseString(strExpectedInput)
xsDataRaddoseInputObtained = XSDataRaddoseInput.parseString(strObtainedInput)
EDAssert.equal(xsDataRaddoseInputExpected.marshal(), xsDataRaddoseInputObtained.marshal())
