def preProcess(self, _edObject=None):
EDPluginControl.preProcess(self)
self.DEBUG("EDPluginControlXDSAPPv1_0.preProcess")
self.screen("XDSAPP processing started")
if self.dataInput.reprocess is not None:
self.reprocess = self.dataInput.reprocess.value
self.processingCommandLine = ' '.join(sys.argv)
self.processingPrograms = "XDSAPP"
if self.reprocess:
self.processingPrograms += " reprocess"
if self.dataInput.useXdsAsciiToXml is not None:
if self.dataInput.useXdsAsciiToXml.value:
self.useXdsAsciiToXml = True
if self.useXdsAsciiToXml:
self.doAnomAndNonanom = False
elif self.dataInput.doAnomAndNonanom is not None:
self.doAnomAndNonanom = self.dataInput.doAnomAndNonanom.value
if self.doAnomAndNonanom:
self.doAnom = True
self.doNoanom = True
else:
if self.dataInput.doAnom is not None:
self.doAnom = self.dataInput.doAnom.value
self.doNoanom = not self.doAnom
self.strHost = socket.gethostname()
self.screen("Running on {0}".format(self.strHost))
try:
strLoad = os.getloadavg()
self.screen("System load avg: {0}".format(strLoad))
except OSError:
pass
self.edPluginWaitFileFirst = self.loadPlugin("EDPluginMXWaitFilev1_1", "MXWaitFileFirst")
self.edPluginWaitFileLast = self.loadPlugin("EDPluginMXWaitFilev1_1", "MXWaitFileLast")
self.edPluginRetrieveDataCollection = self.loadPlugin("EDPluginISPyBRetrieveDataCollectionv1_4")
if self.doAnom:
self.edPluginExecXDSAPPAnom = self.loadPlugin("EDPluginExecXDSAPPv1_0", "EDPluginExecXDSAPPv1_0_anom")
if self.doNoanom:
self.edPluginExecXDSAPPNoanom = self.loadPlugin("EDPluginExecXDSAPPv1_0", "EDPluginExecXDSAPPv1_0_noanom")
# Check for space group and cell
if self.dataInput.spaceGroup is not None and self.dataInput.unitCell is not None:
spaceGroup = self.dataInput.spaceGroup.value
spaceGroupNumber = EDUtilsSymmetry.getITNumberFromSpaceGroupName(spaceGroup)
self.screen("Forcing space group {0} number {1}".format(spaceGroup, spaceGroupNumber))
unitCell = self.dataInput.unitCell.value
self.screen("Forcing unit cell {0}".format(unitCell))
self.xdsAppSpacegroup = "{0} {1}".format(spaceGroupNumber, unitCell)
def readIdxrefLp(self, _pathToIdxrefLp, _xsDataResultXDSIndexing=None):
self.DEBUG("EDPluginXDSIndexingv1_0.readIdxrefLp")
if _xsDataResultXDSIndexing is None:
xsDataResultXDSIndexing = XSDataResultXDSIndexing()
else:
xsDataResultXDSIndexing = _xsDataResultXDSIndexing
if os.path.exists(_pathToIdxrefLp):
xsDataResultXDSIndexing.pathToLogFile = XSDataFile(XSDataString(_pathToIdxrefLp))
with open(_pathToIdxrefLp) as f:
listLines = f.readlines()
indexLine = 0
doParseParameters = False
doParseLattice = False
while (indexLine < len(listLines)):
if "DIFFRACTION PARAMETERS USED AT START OF INTEGRATION" in listLines[indexLine]:
doParseParameters = True
doParseLattice = False
elif "DETERMINATION OF LATTICE CHARACTER AND BRAVAIS LATTICE" in listLines[indexLine]:
doParseParameters = False
doParseLattice = True
if doParseParameters:
if "MOSAICITY" in listLines[indexLine]:
mosaicity = float(listLines[indexLine].split()[-1])
xsDataResultXDSIndexing.mosaicity = XSDataAngle(mosaicity)
elif "DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM" in listLines[indexLine]:
xBeam = float(listLines[indexLine].split()[-2])
yBeam = float(listLines[indexLine].split()[-1])
xsDataResultXDSIndexing.beamCentreX = XSDataFloat(xBeam)
xsDataResultXDSIndexing.beamCentreY = XSDataFloat(yBeam)
elif "CRYSTAL TO DETECTOR DISTANCE" in listLines[indexLine]:
distance = float(listLines[indexLine].split()[-1])
xsDataResultXDSIndexing.distance = XSDataLength(distance)
elif doParseLattice:
if listLines[indexLine].startswith(" * ") and not listLines[indexLine + 1].startswith(" * "):
listLine = listLines[indexLine].split()
xsDataResultXDSIndexing.latticeCharacter = XSDataInteger(int(listLine[1]))
bravaisLattice = listLine[2]
xsDataResultXDSIndexing.bravaisLattice = XSDataString(bravaisLattice)
spaceGroup = EDUtilsSymmetry.getMinimumSymmetrySpaceGroupFromBravaisLattice(bravaisLattice)
xsDataResultXDSIndexing.spaceGroup = XSDataString(spaceGroup)
spaceGroupNumber = EDUtilsSymmetry.getITNumberFromSpaceGroupName(spaceGroup)
xsDataResultXDSIndexing.spaceGroupNumber = XSDataInteger(spaceGroupNumber)
xsDataResultXDSIndexing.qualityOfFit = XSDataFloat(float(listLine[3]))
xsDataXDSCell = XSDataXDSCell()
xsDataXDSCell.length_a = XSDataLength(float(listLine[4]))
xsDataXDSCell.length_b = XSDataLength(float(listLine[5]))
xsDataXDSCell.length_c = XSDataLength(float(listLine[6]))
xsDataXDSCell.angle_alpha = XSDataAngle(float(listLine[7]))
xsDataXDSCell.angle_beta = XSDataAngle(float(listLine[8]))
xsDataXDSCell.angle_gamma = XSDataAngle(float(listLine[9]))
xsDataResultXDSIndexing.unitCell = xsDataXDSCell
indexLine += 1
return xsDataResultXDSIndexing
def preProcess(self, _edObject=None):
EDPluginControl.preProcess(self)
self.DEBUG("EDPluginControlXDSAPPv1_0.preProcess")
self.screen("XDSAPP processing started")
self.processingCommandLine = ' '.join(sys.argv)
self.processingPrograms = "XDSAPP"
if self.useXdsAsciiToXml:
self.doAnomAndNonanom = False
elif self.dataInput.doAnomAndNonanom is not None:
if self.dataInput.doAnomAndNonanom.value:
self.doAnomAndNonanom = True
else:
self.doAnomAndNonanom = False
self.strHost = socket.gethostname()
self.screen("Running on {0}".format(self.strHost))
try:
strLoad = os.getloadavg()
self.screen("System load avg: {0}".format(strLoad))
except OSError:
pass
self.edPluginWaitFileFirst = self.loadPlugin("EDPluginMXWaitFilev1_1", "MXWaitFileFirst")
self.edPluginWaitFileLast = self.loadPlugin("EDPluginMXWaitFilev1_1", "MXWaitFileLast")
self.edPluginRetrieveDataCollection = self.loadPlugin("EDPluginISPyBRetrieveDataCollectionv1_4")
self.edPluginExecXDSAPPAnom = self.loadPlugin("EDPluginExecXDSAPPv1_0", "EDPluginExecXDSAPPv1_0_anom")
if self.doAnomAndNonanom:
self.edPluginExecXDSAPPNoanom = self.loadPlugin("EDPluginExecXDSAPPv1_0", "EDPluginExecXDSAPPv1_0_noanom")
# Check for space group and cell
if self.dataInput.spaceGroup is not None and self.dataInput.unitCell is not None:
spaceGroup = self.dataInput.spaceGroup.value
spaceGroupNumber = EDUtilsSymmetry.getITNumberFromSpaceGroupName(spaceGroup)
self.screen("Forcing space group {0} number {1}".format(spaceGroup, spaceGroupNumber))
unitCell = self.dataInput.unitCell.value
self.screen("Forcing unit cell {0}".format(unitCell))
self.xdsAppSpacegroup = "{0} {1}".format(spaceGroupNumber, unitCell)
def generateXSDataIndexingResult(_xsDataResultLabelitIndexing, _xsDataExperimentalCondition=None):
EDVerbose.DEBUG("EDHandlerXSDataLabelitv1_1.generateXSDataIndexingOutput")
xsDataLabelitScreenOutput = _xsDataResultLabelitIndexing.screenOutput
xsDataLabelitMosflmScriptsOutput = _xsDataResultLabelitIndexing.mosflmScriptsOutput
iSelectedSolutionNumber = xsDataLabelitScreenOutput.getSelectedSolutionNumber().getValue()
xsDataIndexingResult = XSDataIndexingResult()
xsDataIndexingSolutionSelected = None
for xsDataLabelitSolution in xsDataLabelitScreenOutput.getLabelitScreenSolution():
xsDataCrystal = XSDataCrystal()
xsDataSpaceGroup = XSDataSpaceGroup()
edStringSpaceGroupName = EDUtilsSymmetry.getMinimumSymmetrySpaceGroupFromBravaisLattice(xsDataLabelitSolution.getBravaisLattice().getValue())
xsDataSpaceGroup.setName(XSDataString(edStringSpaceGroupName))
xsDataCrystal.setSpaceGroup(xsDataSpaceGroup)
xsDataCrystal.setCell(xsDataLabelitSolution.getUnitCell())
xsDataIndexingSolution = XSDataIndexingSolution()
xsDataIndexingSolution.setCrystal(xsDataCrystal)
iIndex = xsDataLabelitSolution.getSolutionNumber().getValue()
xsDataIndexingSolution.setNumber(XSDataInteger(iIndex))
xsDataIndexingResult.addSolution(xsDataIndexingSolution)
if (iIndex == iSelectedSolutionNumber):
xsDataIndexingSolutionSelected = XSDataIndexingSolutionSelected()
xsDataIndexingSolutionSelected.setNumber(XSDataInteger(iIndex))
edStringSelectedSpaceGroupName = edStringSpaceGroupName
xsDataCellSelected = xsDataLabelitSolution.getUnitCell()
fRmsdSelected = xsDataLabelitSolution.getRmsd().getValue()
iNumberOfSpotsSelected = xsDataLabelitSolution.getNumberOfSpots().getValue()
xsDataCrystalSelected = XSDataCrystal()
xsDataSpaceGroupSelected = XSDataSpaceGroup()
xsDataSpaceGroupSelected.setName(XSDataString(edStringSelectedSpaceGroupName))
xsDataSpaceGroupSelected.setITNumber(XSDataInteger(EDUtilsSymmetry.getITNumberFromSpaceGroupName(edStringSelectedSpaceGroupName)))
xsDataCrystalSelected.setSpaceGroup(xsDataSpaceGroupSelected)
xsDataCrystalSelected.setCell(xsDataCellSelected)
xsDataCrystalSelected.setMosaicity(XSDataDouble(xsDataLabelitScreenOutput.getMosaicity().getValue()))
xsDataIndexingSolutionSelected.setCrystal(xsDataCrystalSelected)
xsDataOrientation = XSDataOrientation()
xsDataOrientation.setMatrixA(xsDataLabelitMosflmScriptsOutput.getAMatrix())
xsDataOrientation.setMatrixU(xsDataLabelitMosflmScriptsOutput.getUMatrix())
xsDataIndexingSolutionSelected.setOrientation(xsDataOrientation)
xsDataStatisticsIndexing = XSDataStatisticsIndexing()
if (_xsDataExperimentalCondition is not None):
fBeamPositionXOrig = _xsDataExperimentalCondition.getDetector().getBeamPositionX().getValue()
fBeamPositionYOrig = _xsDataExperimentalCondition.getDetector().getBeamPositionY().getValue()
fBeamPositionXNew = xsDataLabelitScreenOutput.getBeamCentreX().getValue()
fBeamPositionYNew = xsDataLabelitScreenOutput.getBeamCentreY().getValue()
xsDataStatisticsIndexing.setBeamPositionShiftX(XSDataLength(fBeamPositionXOrig - fBeamPositionXNew))
xsDataStatisticsIndexing.setBeamPositionShiftY(XSDataLength(fBeamPositionYOrig - fBeamPositionYNew))
# xsDataStatisticsIndexing.setSpotDeviXSDataLength( dDistanceRefinedationAngular( XSDataAngle( dDeviationAngular ) )
xsDataStatisticsIndexing.setSpotDeviationPositional(XSDataLength(fRmsdSelected))
xsDataStatisticsIndexing.setSpotsUsed(XSDataInteger(iNumberOfSpotsSelected))
xsDataStatisticsIndexing.setSpotsTotal(XSDataInteger(iNumberOfSpotsSelected))
xsDataIndexingSolutionSelected.setStatistics(xsDataStatisticsIndexing)
xsDataExperimentalConditionRefined = None
if (_xsDataExperimentalCondition is None):
xsDataExperimentalConditionRefined = XSDataExperimentalCondition()
else:
# Copy the incoming experimental condition
xmlExperimentalCondition = _xsDataExperimentalCondition.marshal()
xsDataExperimentalConditionRefined = XSDataExperimentalCondition.parseString(xmlExperimentalCondition)
xsDataDetector = xsDataExperimentalConditionRefined.getDetector()
if (xsDataDetector is None):
xsDataDetector = XSDataDetector()
xsDataDetector.setBeamPositionX(xsDataLabelitScreenOutput.getBeamCentreX())
xsDataDetector.setBeamPositionY(xsDataLabelitScreenOutput.getBeamCentreY())
xsDataDetector.setDistance(xsDataLabelitScreenOutput.getDistance())
xsDataExperimentalConditionRefined.setDetector(xsDataDetector)
xsDataIndexingSolutionSelected.setExperimentalConditionRefined(xsDataExperimentalConditionRefined)
xsDataIndexingResult.setSelectedSolution(xsDataIndexingSolutionSelected)
xsDataIndexingResult.setIndexingLogFile(xsDataLabelitScreenOutput.getPathToLogFile())
return xsDataIndexingResult
def generateXSDataIndexingResult(_xsDataResultLabelitIndexing,
_xsDataExperimentalCondition=None):
EDVerbose.DEBUG(
"EDHandlerXSDataLabelitv1_1.generateXSDataIndexingOutput")
xsDataLabelitScreenOutput = _xsDataResultLabelitIndexing.screenOutput
xsDataLabelitMosflmScriptsOutput = _xsDataResultLabelitIndexing.mosflmScriptsOutput
iSelectedSolutionNumber = xsDataLabelitScreenOutput.getSelectedSolutionNumber(
).getValue()
xsDataIndexingResult = XSDataIndexingResult()
xsDataIndexingSolutionSelected = None
for xsDataLabelitSolution in xsDataLabelitScreenOutput.getLabelitScreenSolution(
):
xsDataCrystal = XSDataCrystal()
xsDataSpaceGroup = XSDataSpaceGroup()
edStringSpaceGroupName = EDUtilsSymmetry.getMinimumSymmetrySpaceGroupFromBravaisLattice(
xsDataLabelitSolution.getBravaisLattice().getValue())
xsDataSpaceGroup.setName(XSDataString(edStringSpaceGroupName))
xsDataCrystal.setSpaceGroup(xsDataSpaceGroup)
xsDataCrystal.setCell(xsDataLabelitSolution.getUnitCell())
xsDataIndexingSolution = XSDataIndexingSolution()
xsDataIndexingSolution.setCrystal(xsDataCrystal)
iIndex = xsDataLabelitSolution.getSolutionNumber().getValue()
xsDataIndexingSolution.setNumber(XSDataInteger(iIndex))
xsDataIndexingResult.addSolution(xsDataIndexingSolution)
if (iIndex == iSelectedSolutionNumber):
xsDataIndexingSolutionSelected = XSDataIndexingSolutionSelected(
)
xsDataIndexingSolutionSelected.setNumber(XSDataInteger(iIndex))
edStringSelectedSpaceGroupName = edStringSpaceGroupName
xsDataCellSelected = xsDataLabelitSolution.getUnitCell()
fRmsdSelected = xsDataLabelitSolution.getRmsd().getValue()
iNumberOfSpotsSelected = xsDataLabelitSolution.getNumberOfSpots(
).getValue()
xsDataCrystalSelected = XSDataCrystal()
xsDataSpaceGroupSelected = XSDataSpaceGroup()
xsDataSpaceGroupSelected.setName(
XSDataString(edStringSelectedSpaceGroupName))
xsDataSpaceGroupSelected.setITNumber(
XSDataInteger(
EDUtilsSymmetry.getITNumberFromSpaceGroupName(
edStringSelectedSpaceGroupName)))
xsDataCrystalSelected.setSpaceGroup(xsDataSpaceGroupSelected)
xsDataCrystalSelected.setCell(xsDataCellSelected)
xsDataCrystalSelected.setMosaicity(
XSDataDouble(xsDataLabelitScreenOutput.getMosaicity().getValue()))
xsDataIndexingSolutionSelected.setCrystal(xsDataCrystalSelected)
xsDataOrientation = XSDataOrientation()
xsDataOrientation.setMatrixA(
xsDataLabelitMosflmScriptsOutput.getAMatrix())
xsDataOrientation.setMatrixU(
xsDataLabelitMosflmScriptsOutput.getUMatrix())
xsDataIndexingSolutionSelected.setOrientation(xsDataOrientation)
xsDataStatisticsIndexing = XSDataStatisticsIndexing()
if (_xsDataExperimentalCondition is not None):
fBeamPositionXOrig = _xsDataExperimentalCondition.getDetector(
).getBeamPositionX().getValue()
fBeamPositionYOrig = _xsDataExperimentalCondition.getDetector(
).getBeamPositionY().getValue()
fBeamPositionXNew = xsDataLabelitScreenOutput.getBeamCentreX(
).getValue()
fBeamPositionYNew = xsDataLabelitScreenOutput.getBeamCentreY(
).getValue()
xsDataStatisticsIndexing.setBeamPositionShiftX(
XSDataLength(fBeamPositionXOrig - fBeamPositionXNew))
xsDataStatisticsIndexing.setBeamPositionShiftY(
XSDataLength(fBeamPositionYOrig - fBeamPositionYNew))
# xsDataStatisticsIndexing.setSpotDeviXSDataLength( dDistanceRefinedationAngular( XSDataAngle( dDeviationAngular ) )
xsDataStatisticsIndexing.setSpotDeviationPositional(
XSDataLength(fRmsdSelected))
xsDataStatisticsIndexing.setSpotsUsed(
XSDataInteger(iNumberOfSpotsSelected))
xsDataStatisticsIndexing.setSpotsTotal(
XSDataInteger(iNumberOfSpotsSelected))
xsDataIndexingSolutionSelected.setStatistics(xsDataStatisticsIndexing)
xsDataExperimentalConditionRefined = None
if (_xsDataExperimentalCondition is None):
xsDataExperimentalConditionRefined = XSDataExperimentalCondition()
else:
# Copy the incoming experimental condition
xmlExperimentalCondition = _xsDataExperimentalCondition.marshal()
xsDataExperimentalConditionRefined = XSDataExperimentalCondition.parseString(
xmlExperimentalCondition)
xsDataDetector = xsDataExperimentalConditionRefined.getDetector()
if (xsDataDetector is None):
xsDataDetector = XSDataDetector()
xsDataDetector.setBeamPositionX(
xsDataLabelitScreenOutput.getBeamCentreX())
xsDataDetector.setBeamPositionY(
xsDataLabelitScreenOutput.getBeamCentreY())
xsDataDetector.setDistance(xsDataLabelitScreenOutput.getDistance())
xsDataExperimentalConditionRefined.setDetector(xsDataDetector)
xsDataIndexingSolutionSelected.setExperimentalConditionRefined(
xsDataExperimentalConditionRefined)
xsDataIndexingResult.setSelectedSolution(
xsDataIndexingSolutionSelected)
xsDataIndexingResult.setIndexingLogFile(
xsDataLabelitScreenOutput.getPathToLogFile())
return xsDataIndexingResult
def testGetITNumberFromSpaceGroupName(self):
EDAssert.equal(1, EDUtilsSymmetry.getITNumberFromSpaceGroupName("P1"),
"ITNumber from space group P1")
EDAssert.equal(3, EDUtilsSymmetry.getITNumberFromSpaceGroupName("P2"),
"ITNumber from space group P2")
EDAssert.equal(5, EDUtilsSymmetry.getITNumberFromSpaceGroupName("C2"),
"ITNumber from space group C2")
EDAssert.equal(16,
EDUtilsSymmetry.getITNumberFromSpaceGroupName("P222"),
"ITNumber from space group P222")
EDAssert.equal(21,
EDUtilsSymmetry.getITNumberFromSpaceGroupName("C222"),
"ITNumber from space group C222")
EDAssert.equal(22,
EDUtilsSymmetry.getITNumberFromSpaceGroupName("F222"),
"ITNumber from space group F222")
EDAssert.equal(75, EDUtilsSymmetry.getITNumberFromSpaceGroupName("P4"),
"ITNumber from space group P4")
EDAssert.equal(79, EDUtilsSymmetry.getITNumberFromSpaceGroupName("I4"),
"ITNumber from space group I4")
EDAssert.equal(143,
EDUtilsSymmetry.getITNumberFromSpaceGroupName("P3"),
"ITNumber from space group P3")
EDAssert.equal(146,
EDUtilsSymmetry.getITNumberFromSpaceGroupName("H3"),
"ITNumber from space group H3")
EDAssert.equal(195,
EDUtilsSymmetry.getITNumberFromSpaceGroupName("P23"),
"ITNumber from space group P23")
EDAssert.equal(196,
EDUtilsSymmetry.getITNumberFromSpaceGroupName("F23"),
"ITNumber from space group F23")
def testGetITNumberFromSpaceGroupName(self):
strSymopFileName = "/opt/pxsoft/ccp4/v6.3.0/linux-x86_64/lib/data/symop.lib"
if os.path.exists(strSymopFileName):
EDAssert.equal(
1,
EDUtilsSymmetry.getITNumberFromSpaceGroupName(
"P1", strSymopFileName), "ITNumber from space group P1")
EDAssert.equal(
3,
EDUtilsSymmetry.getITNumberFromSpaceGroupName(
"P2", strSymopFileName), "ITNumber from space group P2")
EDAssert.equal(
5,
EDUtilsSymmetry.getITNumberFromSpaceGroupName(
"C2", strSymopFileName), "ITNumber from space group C2")
EDAssert.equal(
16,
EDUtilsSymmetry.getITNumberFromSpaceGroupName(
"P222", strSymopFileName),
"ITNumber from space group P222")
EDAssert.equal(
21,
EDUtilsSymmetry.getITNumberFromSpaceGroupName(
"C222", strSymopFileName),
"ITNumber from space group C222")
EDAssert.equal(
22,
EDUtilsSymmetry.getITNumberFromSpaceGroupName(
"F222", strSymopFileName),
"ITNumber from space group F222")
EDAssert.equal(
75,
EDUtilsSymmetry.getITNumberFromSpaceGroupName(
"P4", strSymopFileName), "ITNumber from space group P4")
EDAssert.equal(
79,
EDUtilsSymmetry.getITNumberFromSpaceGroupName(
"I4", strSymopFileName), "ITNumber from space group I4")
EDAssert.equal(
143,
EDUtilsSymmetry.getITNumberFromSpaceGroupName(
"P3", strSymopFileName), "ITNumber from space group P3")
EDAssert.equal(
146,
EDUtilsSymmetry.getITNumberFromSpaceGroupName(
"H3", strSymopFileName), "ITNumber from space group H3")
EDAssert.equal(
195,
EDUtilsSymmetry.getITNumberFromSpaceGroupName(
"P23", strSymopFileName), "ITNumber from space group P23")
EDAssert.equal(
196,
EDUtilsSymmetry.getITNumberFromSpaceGroupName(
"F23", strSymopFileName), "ITNumber from space group F23")
def testGetITNumberFromSpaceGroupName(self):
strSymopFileName = "/opt/pxsoft/ccp4/v6.3.0/linux-x86_64/lib/data/symop.lib"
if os.path.exists(strSymopFileName):
EDAssert.equal(1, EDUtilsSymmetry.getITNumberFromSpaceGroupName("P1", strSymopFileName), "ITNumber from space group P1")
EDAssert.equal(3, EDUtilsSymmetry.getITNumberFromSpaceGroupName("P2", strSymopFileName), "ITNumber from space group P2")
EDAssert.equal(5, EDUtilsSymmetry.getITNumberFromSpaceGroupName("C2", strSymopFileName), "ITNumber from space group C2")
EDAssert.equal(16, EDUtilsSymmetry.getITNumberFromSpaceGroupName("P222", strSymopFileName), "ITNumber from space group P222")
EDAssert.equal(21, EDUtilsSymmetry.getITNumberFromSpaceGroupName("C222", strSymopFileName), "ITNumber from space group C222")
EDAssert.equal(22, EDUtilsSymmetry.getITNumberFromSpaceGroupName("F222", strSymopFileName), "ITNumber from space group F222")
EDAssert.equal(75, EDUtilsSymmetry.getITNumberFromSpaceGroupName("P4", strSymopFileName), "ITNumber from space group P4")
EDAssert.equal(79, EDUtilsSymmetry.getITNumberFromSpaceGroupName("I4", strSymopFileName), "ITNumber from space group I4")
EDAssert.equal(143, EDUtilsSymmetry.getITNumberFromSpaceGroupName("P3", strSymopFileName), "ITNumber from space group P3")
EDAssert.equal(146, EDUtilsSymmetry.getITNumberFromSpaceGroupName("H3", strSymopFileName), "ITNumber from space group H3")
EDAssert.equal(195, EDUtilsSymmetry.getITNumberFromSpaceGroupName("P23", strSymopFileName), "ITNumber from space group P23")
EDAssert.equal(196, EDUtilsSymmetry.getITNumberFromSpaceGroupName("F23", strSymopFileName), "ITNumber from space group F23")
