def testDetectorResults(self):
from fisx import Elements
from fisx import Detector
elementsInstance = Elements()
elementsInstance.initializeAsPyMca()
# Make a detector from a formula
detectorName = "NaI"
detectorDensity = 4.0
detectorThickness = 0.00350
detectorInstance = Detector(detectorName,
detectorDensity,
detectorThickness)
# Check the composition is returned as string and not bytes under
# Python 3
composition = detectorInstance.getComposition(elementsInstance)
if sys.version_info >= (3, ):
for key in composition:
self.assertTrue(isinstance(key, str),
"Expected string, received %s" % type(key))
# check the returned keys are correct
self.assertTrue(len(list(composition.keys())) == 2,
"Incorrect number of keys returned")
for key in ["Na", "I"]:
self.assertTrue(key in composition,
"key %s not found" % key)
thickness = detectorInstance.getThickness()
self.assertTrue(abs( thickness - detectorThickness) < 1.0e-7,
"Wrong detector thickness!")
density = detectorInstance.getDensity()
self.assertTrue(abs(density - detectorDensity) < 1.0e-7,
"Wrong detector density!")
# check the return of the getEscape method
escape = detectorInstance.getEscape(100.0, elementsInstance)
if sys.version_info >= (3, ):
for key in escape:
self.assertTrue(isinstance(key, str),
"Expected string, received %s" % type(key))
def _getFisxDetector(fitConfiguration, attenuatorsDetector=None):
distance = fitConfiguration["concentrations"]["distance"]
area = fitConfiguration["concentrations"]["area"]
detectorMaterial = fitConfiguration["detector"]["detele"]
if attenuatorsDetector is None:
# user is not interested on accounting for detection efficiency
if fitConfiguration["fit"]["escapeflag"]:
# but wants to account for escape peaks
# we can forget about efficiency but not about detector composition
# assign "infinite" efficiency
density = 0.0
thickness = 0.0
fisxDetector = Detector(detectorMaterial,
density=density,
thickness=thickness)
else:
# user is not interested on considering the escape peaks
fisxDetector = None
else:
# make sure information is consistent
if attenuatorsDetector[0] not in [detectorMaterial, detectorMaterial+"1"]:
_logger.warning("%s not equal to %s",
attenuatorsDetector[0], detectorMaterial)
msg = "Inconsistent detector material between DETECTOR and ATTENUATORS tab"
msg += "\n%s not equal to %s" % (attenuatorsDetector[0], detectorMaterial)
raise ValueError(msg)
if len(attenuatorsDetector) == 3:
fisxDetector = Detector(detectorMaterial,
density=attenuatorsDetector[1],
thickness=attenuatorsDetector[2])
else:
fisxDetector = Detector(detectorMaterial,
density=attenuatorsDetector[1],
thickness=attenuatorsDetector[2],
funny=attenuatorsDetector[3])
fisxDetector.setActiveArea(area)
fisxDetector.setDistance(distance)
if fisxDetector is not None:
nThreshold = fitConfiguration["detector"]["nthreshold"]
fisxDetector.setMaximumNumberOfEscapePeaks(nThreshold)
return fisxDetector
def _getFisxDetector(fitConfiguration, attenuatorsDetector=None):
distance = fitConfiguration["concentrations"]["distance"]
area = fitConfiguration["concentrations"]["area"]
detectorMaterial = fitConfiguration["detector"]["detele"]
if attenuatorsDetector is None:
# user is not interested on accounting for detection efficiency
if fitConfiguration["fit"]["escapeflag"]:
# but wants to account for escape peaks
# we can forget about efficiency but not about detector composition
# assign "infinite" efficiency
density = 0.0
thickness = 0.0
fisxDetector = Detector(detectorMaterial,
density=density,
thickness=thickness)
else:
# user is not interested on considering the escape peaks
fisxDetector = None
else:
# make sure information is consistent
if attenuatorsDetector[0] not in [
detectorMaterial, detectorMaterial + "1"
]:
print("%s not equal to %s" %
(attenuatorsDetector[0], detectorMaterial))
msg = "Inconsistent detector material between DETECTOR and ATTENUATORS tab"
msg += "\n%s not equal to %s" % (attenuatorsDetector[0],
detectorMaterial)
raise ValueError(msg)
if len(attenuatorsDetector) == 3:
fisxDetector = Detector(detectorMaterial,
density=attenuatorsDetector[1],
thickness=attenuatorsDetector[2])
else:
fisxDetector = Detector(detectorMaterial,
density=attenuatorsDetector[1],
thickness=attenuatorsDetector[2],
funny=attenuatorsDetector[3])
fisxDetector.setActiveArea(area)
fisxDetector.setDistance(distance)
if fisxDetector is not None:
nThreshold = fitConfiguration["detector"]["nthreshold"]
fisxDetector.setMaximumNumberOfEscapePeaks(nThreshold)
return fisxDetector
def getMultilayerFluorescence(multilayerSample,
energyList,
layerList=None,
weightList=None,
flagList=None,
fulloutput=None,
beamFilters=None,
elementsList=None,
attenuatorList=None,
alphaIn=None,
alphaOut=None,
cascade=None,
detector=None,
elementsFromMatrix=False,
secondary=None,
materials=None,
secondaryCalculationLimit=0.0):
if DEBUG:
print("Library actually using secondary = ", secondary)
global xcom
if xcom is None:
if DEBUG:
print("Getting fisx elements instance")
xcom = getElementsInstance()
if materials is not None:
if DEBUG:
print("Deleting materials")
xcom.removeMaterials()
for material in materials:
if DEBUG:
print("Adding material making sure no duplicates")
xcom.addMaterial(material, errorOnReplace=1)
# the instance
if DEBUG:
print("creating XRF instance")
xrf = XRF()
# the beam energies
if not len(energyList):
raise ValueError("Empty list of beam energies!!!")
if DEBUG:
print("setting beam")
xrf.setBeam(energyList, weights=weightList, characteristic=flagList)
# the beam filters (if any)
if beamFilters is None:
beamFilters = []
"""
Due to wrapping constraints, the filter list must have the form:
[[Material name or formula0, density0, thickness0, funny factor0],
[Material name or formula1, density1, thickness1, funny factor1],
...
[Material name or formulan, densityn, thicknessn, funny factorn]]
Unless you know what you are doing, the funny factors must be 1.0
"""
if DEBUG:
print("setting beamFilters")
xrf.setBeamFilters(beamFilters)
# the sample description
"""
Due to wrapping constraints, the list must have the form:
[[Material name or formula0, density0, thickness0, funny factor0],
[Material name or formula1, density1, thickness1, funny factor1],
...
[Material name or formulan, densityn, thicknessn, funny factorn]]
Unless you know what you are doing, the funny factors must be 1.0
"""
if DEBUG:
print("setting sample")
xrf.setSample(multilayerSample)
# the attenuators
if attenuatorList is not None:
if len(attenuatorList) > 0:
if DEBUG:
print("setting attenuators")
xrf.setAttenuators(attenuatorList)
# the geometry
if DEBUG:
print("setting Geometry")
if alphaIn is None:
alphaIn = 45
if alphaOut is None:
alphaOut = 45
xrf.setGeometry(alphaIn, alphaOut)
# the detector
if DEBUG:
print("setting Detector")
if detector is not None:
# Detector can be a list as [material, density, thickness]
# or a Detector instance
if isinstance(detector, Detector):
detectorInstance = detector
elif len(detector) == 3:
detectorInstance = Detector(detector[0],
density=detector[1],
thickness=detector[2])
else:
detectorInstance = Detector(detector[0],
density=detector[1],
thickness=detector[2],
funny=detector[3])
else:
detectorInstance = Detector("")
xrf.setDetector(detectorInstance)
if detectorInstance.getActiveArea() > 0.0:
useGeometricEfficiency = 1
else:
useGeometricEfficiency = 0
matrixElementsList = []
for peak in elementsList:
ele = peak.split()[0]
considerIt = False
for layer in multilayerSample:
composition = xcom.getComposition(layer[0])
if ele in composition:
considerIt = True
if considerIt:
if peak not in matrixElementsList:
matrixElementsList.append(peak)
if elementsFromMatrix:
elementsList = matrixElementsList
# the detector distance and solid angle ???
if elementsList in [None, []]:
raise ValueError("Element list not specified")
if len(elementsList):
if len(elementsList[0]) == 3:
# PyMca can send [atomic number, element, peak]
actualElementList = [x[1] + " " + x[2] for x in elementsList]
elif len(elementsList[0]) == 2:
actualElementList = [x[0] + " " + x[1] for x in elementsList]
else:
actualElementList = elementsList
# enabling the cache gets a (miserable) 15 % speed up
if DEBUG:
print("Using cascade cache")
for layer in multilayerSample:
composition = xcom.getComposition(layer[0])
for element in composition.keys():
xcom.setElementCascadeCacheEnabled(element, 1)
for element in actualElementList:
xcom.setElementCascadeCacheEnabled(element.split()[0], 1)
if DEBUG:
print("Calling getMultilayerFluorescence")
t0 = time.time()
expectedFluorescence = xrf.getMultilayerFluorescence(
actualElementList,
xcom,
secondary=secondary,
useGeometricEfficiency=useGeometricEfficiency,
useMassFractions=elementsFromMatrix,
secondaryCalculationLimit=secondaryCalculationLimit)
if DEBUG:
print("C++ elapsed TWO = ", time.time() - t0)
if not elementsFromMatrix:
# If one element was present in one layer and not on others, PyMca only
# calculated contributions from the layers in which the element was
# present
for peakFamily in matrixElementsList:
element, family = peakFamily.split()[0:2]
key = element + " " + family
if key in expectedFluorescence:
# those layers where the amount of the material was 0 have
# to present no contribution
for iLayer in range(len(expectedFluorescence[key])):
layerMaterial = multilayerSample[iLayer][0]
if element not in xcom.getComposition(layerMaterial):
expectedFluorescence[key][iLayer] = {}
return expectedFluorescence
def getMultilayerFluorescence(multilayerSample,
energyList,
layerList = None,
weightList=None,
flagList = None,
fulloutput = None,
beamFilters = None,
elementsList = None,
attenuatorList = None,
alphaIn = None,
alphaOut = None,
cascade = None,
detector= None,
elementsFromMatrix=False,
secondary=None,
materials=None,
secondaryCalculationLimit=0.0):
if DEBUG:
print("Library actually using secondary = ", secondary)
global xcom
if xcom is None:
if DEBUG:
print("Getting fisx elements instance")
xcom = getElementsInstance()
if materials is not None:
if DEBUG:
print("Deleting materials")
xcom.removeMaterials()
for material in materials:
if DEBUG:
print("Adding material making sure no duplicates")
xcom.addMaterial(material, errorOnReplace=1)
# the instance
if DEBUG:
print("creating XRF instance")
xrf = XRF()
# the beam energies
if not len(energyList):
raise ValueError("Empty list of beam energies!!!")
if DEBUG:
print("setting beam")
xrf.setBeam(energyList, weights=weightList,
characteristic=flagList)
# the beam filters (if any)
if beamFilters is None:
beamFilters = []
"""
Due to wrapping constraints, the filter list must have the form:
[[Material name or formula0, density0, thickness0, funny factor0],
[Material name or formula1, density1, thickness1, funny factor1],
...
[Material name or formulan, densityn, thicknessn, funny factorn]]
Unless you know what you are doing, the funny factors must be 1.0
"""
if DEBUG:
print("setting beamFilters")
xrf.setBeamFilters(beamFilters)
# the sample description
"""
Due to wrapping constraints, the list must have the form:
[[Material name or formula0, density0, thickness0, funny factor0],
[Material name or formula1, density1, thickness1, funny factor1],
...
[Material name or formulan, densityn, thicknessn, funny factorn]]
Unless you know what you are doing, the funny factors must be 1.0
"""
if DEBUG:
print("setting sample")
xrf.setSample(multilayerSample)
# the attenuators
if attenuatorList is not None:
if len(attenuatorList) > 0:
if DEBUG:
print("setting attenuators")
xrf.setAttenuators(attenuatorList)
# the geometry
if DEBUG:
print("setting Geometry")
if alphaIn is None:
alphaIn = 45
if alphaOut is None:
alphaOut = 45
xrf.setGeometry(alphaIn, alphaOut)
# the detector
if DEBUG:
print("setting Detector")
if detector is not None:
# Detector can be a list as [material, density, thickness]
# or a Detector instance
if isinstance(detector, Detector):
detectorInstance = detector
elif len(detector) == 3:
detectorInstance = Detector(detector[0],
density=detector[1],
thickness=detector[2])
else:
detectorInstance = Detector(detector[0],
density=detector[1],
thickness=detector[2],
funny=detector[3])
else:
detectorInstance = Detector("")
xrf.setDetector(detectorInstance)
if detectorInstance.getActiveArea() > 0.0:
useGeometricEfficiency = 1
else:
useGeometricEfficiency = 0
matrixElementsList = []
for peak in elementsList:
ele = peak.split()[0]
considerIt = False
for layer in multilayerSample:
composition = xcom.getComposition(layer[0])
if ele in composition:
considerIt = True
if considerIt:
if peak not in matrixElementsList:
matrixElementsList.append(peak)
if elementsFromMatrix:
elementsList = matrixElementsList
# the detector distance and solid angle ???
if elementsList in [None, []]:
raise ValueError("Element list not specified")
if len(elementsList):
if len(elementsList[0]) == 3:
# PyMca can send [atomic number, element, peak]
actualElementList = [x[1] + " " + x[2] for x in elementsList]
elif len(elementsList[0]) == 2:
actualElementList = [x[0] + " " + x[1] for x in elementsList]
else:
actualElementList = elementsList
# enabling the cache gets a (miserable) 15 % speed up
if DEBUG:
print("Using cascade cache")
for layer in multilayerSample:
composition = xcom.getComposition(layer[0])
for element in composition.keys():
xcom.setElementCascadeCacheEnabled(element, 1)
for element in actualElementList:
xcom.setElementCascadeCacheEnabled(element.split()[0], 1)
if DEBUG:
print("Calling getMultilayerFluorescence")
t0 = time.time()
expectedFluorescence = xrf.getMultilayerFluorescence(actualElementList,
xcom,
secondary=secondary,
useGeometricEfficiency=useGeometricEfficiency,
useMassFractions=elementsFromMatrix,
secondaryCalculationLimit=secondaryCalculationLimit)
if DEBUG:
print("C++ elapsed TWO = ", time.time() - t0)
if not elementsFromMatrix:
# If one element was present in one layer and not on others, PyMca only
# calculated contributions from the layers in which the element was
# present
for peakFamily in matrixElementsList:
element, family = peakFamily.split()[0:2]
key = element + " " + family
if key in expectedFluorescence:
# those layers where the amount of the material was 0 have
# to present no contribution
for iLayer in range(len(expectedFluorescence[key])):
layerMaterial = multilayerSample[iLayer][0]
if element not in xcom.getComposition(layerMaterial):
expectedFluorescence[key][iLayer] = {}
return expectedFluorescence
def testXRFResults(self):
from fisx import Elements
from fisx import Material
from fisx import Detector
from fisx import XRF
elementsInstance = Elements()
elementsInstance.initializeAsPyMca()
# After the slow initialization (to be made once), the rest is fairly fast.
xrf = XRF()
xrf.setBeam(
16.0) # set incident beam as a single photon energy of 16 keV
xrf.setBeamFilters([["Al1", 2.72, 0.11, 1.0]]) # Incident beam filters
# Steel composition of Schoonjans et al, 2012 used to generate table I
steel = {
"C": 0.0445,
"N": 0.04,
"Si": 0.5093,
"P": 0.02,
"S": 0.0175,
"V": 0.05,
"Cr": 18.37,
"Mn": 1.619,
"Fe":
64.314, # calculated by subtracting the sum of all other elements
"Co": 0.109,
"Ni": 12.35,
"Cu": 0.175,
"As": 0.010670,
"Mo": 2.26,
"W": 0.11,
"Pb": 0.001
}
SRM_1155 = Material("SRM_1155", 1.0, 1.0)
SRM_1155.setComposition(steel)
elementsInstance.addMaterial(SRM_1155)
xrf.setSample([["SRM_1155", 1.0,
1.0]]) # Sample, density and thickness
xrf.setGeometry(45., 45.) # Incident and fluorescent beam angles
detector = Detector("Si1", 2.33,
0.035) # Detector Material, density, thickness
detector.setActiveArea(0.50) # Area and distance in consistent units
detector.setDistance(2.1) # expected cm2 and cm.
xrf.setDetector(detector)
Air = Material("Air", 0.0012048, 1.0)
Air.setCompositionFromLists(
["C1", "N1", "O1", "Ar1", "Kr1"],
[0.0012048, 0.75527, 0.23178, 0.012827, 3.2e-06])
elementsInstance.addMaterial(Air)
xrf.setAttenuators([["Air", 0.0012048, 5.0, 1.0],
["Be1", 1.848, 0.002, 1.0]]) # Attenuators
fluo = xrf.getMultilayerFluorescence(["Cr K", "Fe K", "Ni K"],
elementsInstance,
secondary=2,
useMassFractions=1)
print(
"\nElement Peak Energy Rate Secondary Tertiary"
)
for key in fluo:
for layer in fluo[key]:
peakList = list(fluo[key][layer].keys())
peakList.sort()
for peak in peakList:
# energy of the peak
energy = fluo[key][layer][peak]["energy"]
# expected measured rate
rate = fluo[key][layer][peak]["rate"]
# primary photons (no attenuation and no detector considered)
primary = fluo[key][layer][peak]["primary"]
# secondary photons (no attenuation and no detector considered)
secondary = fluo[key][layer][peak]["secondary"]
# tertiary photons (no attenuation and no detector considered)
tertiary = fluo[key][layer][peak].get("tertiary", 0.0)
# correction due to secondary excitation
enhancement2 = (primary + secondary) / primary
enhancement3 = (primary + secondary + tertiary) / primary
print("%s %s %.4f %.3g %.5g %.5g" % \
(key, peak + (13 - len(peak)) * " ", energy,
rate, enhancement2, enhancement3))
# compare against expected values from Schoonjans et al.
testXMI = True
if (key == "Cr K") and peak.startswith("KL3"):
second = 1.626
third = 1.671
elif (key == "Cr K") and peak.startswith("KM3"):
second = 1.646
third = 1.694
elif (key == "Fe K") and peak.startswith("KL3"):
second = 1.063
third = 1.064
elif (key == "Fe K") and peak.startswith("KL3"):
second = 1.065
third = 1.066
else:
testXMI = False
if testXMI:
discrepancy = 100 * (abs(second - enhancement2) /
second)
self.assertTrue(discrepancy < 1.5,
"%s %s secondary discrepancy = %.1f %%" % \
(key, peak, discrepancy))
discrepancy = 100 * (abs(third - enhancement3) / third)
self.assertTrue(discrepancy < 1.5,
"%s %s tertiary discrepancy = %.1f %%" % \
(key, peak, discrepancy))
def getMultilayerFluorescence(multilayerSample,
energyList,
layerList=None,
weightList=None,
flagList=None,
fulloutput=None,
beamFilters=None,
elementsList=None,
attenuatorList=None,
userattenuatorList=None,
alphaIn=None,
alphaOut=None,
cascade=None,
detector=None,
elementsFromMatrix=False,
secondary=None,
materials=None,
secondaryCalculationLimit=None,
cache=1):
if secondary is None:
secondary = 0
if secondaryCalculationLimit is None:
secondaryCalculationLimit = 0.0
if cache:
cache = 1
else:
cache = 0
_logger.info("Library requested to use secondary = %s", secondary)
_logger.info("Library requested to use secondary limit = %s",
secondaryCalculationLimit)
_logger.info("Library requested to use cache = %d", cache)
global xcom
if xcom is None:
_logger.debug("Getting fisx elements instance")
xcom = getElementsInstance()
if materials is not None:
_logger.debug("Deleting materials")
xcom.removeMaterials()
for material in materials:
_logger.debug("Adding material making sure no duplicates")
xcom.addMaterial(material, errorOnReplace=1)
# the instance
_logger.debug("creating XRF instance")
xrf = XRF()
# the beam energies
if not len(energyList):
raise ValueError("Empty list of beam energies!!!")
_logger.debug("setting beam")
xrf.setBeam(energyList, weights=weightList, characteristic=flagList)
# the beam filters (if any)
if beamFilters is None:
beamFilters = []
"""
Due to wrapping constraints, the filter list must have the form:
[[Material name or formula0, density0, thickness0, funny factor0],
[Material name or formula1, density1, thickness1, funny factor1],
...
[Material name or formulan, densityn, thicknessn, funny factorn]]
Unless you know what you are doing, the funny factors must be 1.0
"""
_logger.debug("setting beamFilters")
xrf.setBeamFilters(beamFilters)
# the sample description
"""
Due to wrapping constraints, the list must have the form:
[[Material name or formula0, density0, thickness0, funny factor0],
[Material name or formula1, density1, thickness1, funny factor1],
...
[Material name or formulan, densityn, thicknessn, funny factorn]]
Unless you know what you are doing, the funny factors must be 1.0
"""
_logger.debug("setting sample")
xrf.setSample(multilayerSample)
# the attenuators
if attenuatorList is not None:
if len(attenuatorList) > 0:
_logger.debug("setting attenuators")
xrf.setAttenuators(attenuatorList)
# the user attenuators
if userattenuatorList is not None:
i = 0
for userAttenuator in userattenuatorList:
if isinstance(userAttenuator, tuple) or \
isinstance(userAttenuator, list):
energy = userAttenuator[0]
transmission = userAttenuator[1]
if len(userAttenuator) == 4:
name = userAttenuator[2]
comment = userAttenuator[3]
else:
if userattenuatorList[userAttenuator]["use"]:
energy = userattenuatorList[userAttenuator]["energy"]
transmission = userattenuatorList[userAttenuator][
"transmission"]
name = userattenuatorList[userAttenuator].get(
"name", "UserFilter%d" % i)
name = userattenuatorList[userAttenuator].get(
"comment", "")
else:
continue
ttable = TransmissionTable()
ttable.setTransmissionTableFromLists(energy, transmission, name,
comment)
xrf.setTransmissionTable(ttable)
# the geometry
_logger.debug("setting Geometry")
if alphaIn is None:
alphaIn = 45
if alphaOut is None:
alphaOut = 45
xrf.setGeometry(alphaIn, alphaOut)
# the detector
_logger.debug("setting Detector")
if detector is not None:
# Detector can be a list as [material, density, thickness]
# or a Detector instance
if isinstance(detector, Detector):
detectorInstance = detector
elif len(detector) == 3:
detectorInstance = Detector(detector[0],
density=detector[1],
thickness=detector[2])
else:
detectorInstance = Detector(detector[0],
density=detector[1],
thickness=detector[2],
funny=detector[3])
else:
detectorInstance = Detector("")
xrf.setDetector(detectorInstance)
if detectorInstance.getActiveArea() > 0.0:
useGeometricEfficiency = 1
else:
useGeometricEfficiency = 0
if elementsList in [None, []]:
raise ValueError("Element list not specified")
if len(elementsList):
if len(elementsList[0]) == 3:
# PyMca can send [atomic number, element, peak]
actualElementsList = [x[1] + " " + x[2] for x in elementsList]
elif len(elementsList[0]) == 2:
actualElementsList = [x[0] + " " + x[1] for x in elementsList]
else:
actualElementsList = elementsList
matrixElementsList = []
for peak in actualElementsList:
ele = peak.split()[0]
considerIt = False
for layer in multilayerSample:
composition = xcom.getComposition(layer[0])
if ele in composition:
considerIt = True
if considerIt:
if peak not in matrixElementsList:
matrixElementsList.append(peak)
if elementsFromMatrix:
elementsList = matrixElementsList
t0 = time.time()
if cache:
# enabling the cascade cache gets a (miserable) 15 % speed up
_logger.debug("FisxHelper Using cache")
else:
_logger.debug("FisxHelper Not using cache")
treatedElements = []
emittedLines = []
for actualElement in actualElementsList:
element = actualElement.split()[0]
if element not in treatedElements:
if cache:
lines = xcom.getEmittedXRayLines(element)
sampleEnergies = [lines[key] for key in lines]
for e in sampleEnergies:
if e not in emittedLines:
emittedLines.append(e)
treatedElements.append(element)
for layer in multilayerSample:
composition = xcom.getComposition(layer[0])
for element in composition.keys():
if element not in treatedElements:
if cache:
lines = xcom.getEmittedXRayLines(element)
sampleEnergies = [lines[key] for key in lines]
for e in sampleEnergies:
if e not in emittedLines:
emittedLines.append(e)
treatedElements.append(element)
if attenuatorList is not None:
for layer in attenuatorList:
composition = xcom.getComposition(layer[0])
for element in composition.keys():
if element not in treatedElements:
if cache:
lines = xcom.getEmittedXRayLines(element)
sampleEnergies = [lines[key] for key in lines]
for e in sampleEnergies:
if e not in emittedLines:
emittedLines.append(e)
treatedElements.append(element)
if hasattr(xcom, "updateCache"):
composition = detectorInstance.getComposition(xcom)
for element in composition.keys():
if element not in treatedElements:
if cache:
lines = xcom.getEmittedXRayLines(element)
sampleEnergies = [lines[key] for key in lines]
for e in sampleEnergies:
if e not in emittedLines:
emittedLines.append(e)
treatedElements.append(element)
for element in actualElementsList:
if element.split()[0] not in treatedElements:
treatedElements.append(element.split()[0])
for element in treatedElements:
# this limit seems overestimated but still reasonable
if xcom.getCacheSize(element) > 5000:
_logger.info("Clearing cache for %s" % element)
xcom.clearCache(element)
if cache:
_logger.info("Updating cache for %s" % element)
xcom.updateCache(element, energyList)
xcom.updateCache(element, emittedLines)
else:
# should I clear the cache to be sure?
# for the time being, yes.
_logger.info("No cache. Clearing cache for %s" % element)
xcom.clearCache(element)
xcom.setCacheEnabled(element, cache)
_logger.info("Element %s cache size = %d", element,
xcom.getCacheSize(element))
for element in actualElementsList:
xcom.setElementCascadeCacheEnabled(element.split()[0], cache)
if hasattr(xcom, "updateEscapeCache") and \
hasattr(xcom, "setEscapeCacheEnabled"):
if detector is not None:
for element in actualElementsList:
if cache:
lines = xcom.getEmittedXRayLines(element.split()[0])
lines_energy = [lines[key] for key in lines]
for e in lines_energy:
if e not in emittedLines:
emittedLines.append(e)
if not cache:
if hasattr(xcom, "clearEscapeCache"):
# the method is there but nor wrapped yet
xcom.clearEscapeCache()
xcom.setEscapeCacheEnabled(cache)
if cache:
xcom.updateEscapeCache(detectorInstance.getComposition(xcom),
emittedLines,
energyThreshold=detectorInstance.getEscapePeakEnergyThreshold(), \
intensityThreshold=detectorInstance.getEscapePeakIntensityThreshold(), \
nThreshold=detectorInstance.getEscapePeakNThreshold(), \
alphaIn=detectorInstance.getEscapePeakAlphaIn(),
thickness=0) # No escape by the back considered yet
else:
_logger.debug("NOT CALLING UPDATE CACHE")
_logger.info("C++ elapsed filling cache = %s", time.time() - t0)
_logger.debug("Calling getMultilayerFluorescence")
t0 = time.time()
expectedFluorescence = xrf.getMultilayerFluorescence(
actualElementsList,
xcom,
secondary=secondary,
useGeometricEfficiency=useGeometricEfficiency,
useMassFractions=elementsFromMatrix,
secondaryCalculationLimit=secondaryCalculationLimit)
_logger.info("C++ elapsed TWO = %s", time.time() - t0)
if not elementsFromMatrix:
# If one element was present in one layer and not on others, PyMca only
# calculated contributions from the layers in which the element was
# present
for peakFamily in matrixElementsList:
element, family = peakFamily.split()[0:2]
key = element + " " + family
if key in expectedFluorescence:
# those layers where the amount of the material was 0 have
# to present no contribution
for iLayer in range(len(expectedFluorescence[key])):
layerMaterial = multilayerSample[iLayer][0]
if element not in xcom.getComposition(layerMaterial):
expectedFluorescence[key][iLayer] = {}
return expectedFluorescence
def testXRFResults(self):
from fisx import Elements
from fisx import Material
from fisx import Detector
from fisx import XRF
elementsInstance = Elements()
elementsInstance.initializeAsPyMca()
# After the slow initialization (to be made once), the rest is fairly fast.
xrf = XRF()
xrf.setBeam(16.0) # set incident beam as a single photon energy of 16 keV
xrf.setBeamFilters([["Al1", 2.72, 0.11, 1.0]]) # Incident beam filters
# Steel composition of Schoonjans et al, 2012 used to generate table I
steel = {"C": 0.0445,
"N": 0.04,
"Si": 0.5093,
"P": 0.02,
"S": 0.0175,
"V": 0.05,
"Cr":18.37,
"Mn": 1.619,
"Fe":64.314, # calculated by subtracting the sum of all other elements
"Co": 0.109,
"Ni":12.35,
"Cu": 0.175,
"As": 0.010670,
"Mo": 2.26,
"W": 0.11,
"Pb": 0.001}
SRM_1155 = Material("SRM_1155", 1.0, 1.0)
SRM_1155.setComposition(steel)
elementsInstance.addMaterial(SRM_1155)
xrf.setSample([["SRM_1155", 1.0, 1.0]]) # Sample, density and thickness
xrf.setGeometry(45., 45.) # Incident and fluorescent beam angles
detector = Detector("Si1", 2.33, 0.035) # Detector Material, density, thickness
detector.setActiveArea(0.50) # Area and distance in consistent units
detector.setDistance(2.1) # expected cm2 and cm.
xrf.setDetector(detector)
Air = Material("Air", 0.0012048, 1.0)
Air.setCompositionFromLists(["C1", "N1", "O1", "Ar1", "Kr1"],
[0.0012048, 0.75527, 0.23178, 0.012827, 3.2e-06])
elementsInstance.addMaterial(Air)
xrf.setAttenuators([["Air", 0.0012048, 5.0, 1.0],
["Be1", 1.848, 0.002, 1.0]]) # Attenuators
fluo = xrf.getMultilayerFluorescence(["Cr K", "Fe K", "Ni K"],
elementsInstance,
secondary=2,
useMassFractions=1)
print("\nElement Peak Energy Rate Secondary Tertiary")
for key in fluo:
for layer in fluo[key]:
peakList = list(fluo[key][layer].keys())
peakList.sort()
for peak in peakList:
# energy of the peak
energy = fluo[key][layer][peak]["energy"]
# expected measured rate
rate = fluo[key][layer][peak]["rate"]
# primary photons (no attenuation and no detector considered)
primary = fluo[key][layer][peak]["primary"]
# secondary photons (no attenuation and no detector considered)
secondary = fluo[key][layer][peak]["secondary"]
# tertiary photons (no attenuation and no detector considered)
tertiary = fluo[key][layer][peak].get("tertiary", 0.0)
# correction due to secondary excitation
enhancement2 = (primary + secondary) / primary
enhancement3 = (primary + secondary + tertiary) / primary
print("%s %s %.4f %.3g %.5g %.5g" % \
(key, peak + (13 - len(peak)) * " ", energy,
rate, enhancement2, enhancement3))
# compare against expected values from Schoonjans et al.
testXMI = True
if (key == "Cr K") and peak.startswith("KL3"):
second = 1.626
third = 1.671
elif (key == "Cr K") and peak.startswith("KM3"):
second = 1.646
third = 1.694
elif (key == "Fe K") and peak.startswith("KL3"):
second = 1.063
third = 1.064
elif (key == "Fe K") and peak.startswith("KL3"):
second = 1.065
third = 1.066
else:
testXMI = False
if testXMI:
discrepancy = 100 * (abs(second-enhancement2)/second)
self.assertTrue(discrepancy < 1.5,
"%s %s secondary discrepancy = %.1f %%" % \
(key, peak, discrepancy))
discrepancy = 100 * (abs(third-enhancement3)/third)
self.assertTrue(discrepancy < 1.5,
"%s %s tertiary discrepancy = %.1f %%" % \
(key, peak, discrepancy))
def getMultilayerFluorescence(multilayerSample,
energyList,
layerList = None,
weightList=None,
flagList = None,
fulloutput = None,
beamFilters = None,
elementsList = None,
attenuatorList = None,
alphaIn = None,
alphaOut = None,
cascade = None,
detector= None,
elementsFromMatrix=False,
secondary=None,
materials=None,
secondaryCalculationLimit=None,
cache=1):
if secondary is None:
secondary=0
if secondaryCalculationLimit is None:
secondaryCalculationLimit=0.0
if cache:
cache = 1
else:
cache = 0
_logger.info("Library requested to use secondary = %s", secondary)
_logger.info("Library requested to use secondary limit = %s", secondaryCalculationLimit)
_logger.info("Library requested to use cache = %d", cache)
global xcom
if xcom is None:
_logger.debug("Getting fisx elements instance")
xcom = getElementsInstance()
if materials is not None:
_logger.debug("Deleting materials")
xcom.removeMaterials()
for material in materials:
_logger.debug("Adding material making sure no duplicates")
xcom.addMaterial(material, errorOnReplace=1)
# the instance
_logger.debug("creating XRF instance")
xrf = XRF()
# the beam energies
if not len(energyList):
raise ValueError("Empty list of beam energies!!!")
_logger.debug("setting beam")
xrf.setBeam(energyList, weights=weightList,
characteristic=flagList)
# the beam filters (if any)
if beamFilters is None:
beamFilters = []
"""
Due to wrapping constraints, the filter list must have the form:
[[Material name or formula0, density0, thickness0, funny factor0],
[Material name or formula1, density1, thickness1, funny factor1],
...
[Material name or formulan, densityn, thicknessn, funny factorn]]
Unless you know what you are doing, the funny factors must be 1.0
"""
_logger.debug("setting beamFilters")
xrf.setBeamFilters(beamFilters)
# the sample description
"""
Due to wrapping constraints, the list must have the form:
[[Material name or formula0, density0, thickness0, funny factor0],
[Material name or formula1, density1, thickness1, funny factor1],
...
[Material name or formulan, densityn, thicknessn, funny factorn]]
Unless you know what you are doing, the funny factors must be 1.0
"""
_logger.debug("setting sample")
xrf.setSample(multilayerSample)
# the attenuators
if attenuatorList is not None:
if len(attenuatorList) > 0:
_logger.debug("setting attenuators")
xrf.setAttenuators(attenuatorList)
# the geometry
_logger.debug("setting Geometry")
if alphaIn is None:
alphaIn = 45
if alphaOut is None:
alphaOut = 45
xrf.setGeometry(alphaIn, alphaOut)
# the detector
_logger.debug("setting Detector")
if detector is not None:
# Detector can be a list as [material, density, thickness]
# or a Detector instance
if isinstance(detector, Detector):
detectorInstance = detector
elif len(detector) == 3:
detectorInstance = Detector(detector[0],
density=detector[1],
thickness=detector[2])
else:
detectorInstance = Detector(detector[0],
density=detector[1],
thickness=detector[2],
funny=detector[3])
else:
detectorInstance = Detector("")
xrf.setDetector(detectorInstance)
if detectorInstance.getActiveArea() > 0.0:
useGeometricEfficiency = 1
else:
useGeometricEfficiency = 0
if elementsList in [None, []]:
raise ValueError("Element list not specified")
if len(elementsList):
if len(elementsList[0]) == 3:
# PyMca can send [atomic number, element, peak]
actualElementsList = [x[1] + " " + x[2] for x in elementsList]
elif len(elementsList[0]) == 2:
actualElementsList = [x[0] + " " + x[1] for x in elementsList]
else:
actualElementsList = elementsList
matrixElementsList = []
for peak in actualElementsList:
ele = peak.split()[0]
considerIt = False
for layer in multilayerSample:
composition = xcom.getComposition(layer[0])
if ele in composition:
considerIt = True
if considerIt:
if peak not in matrixElementsList:
matrixElementsList.append(peak)
if elementsFromMatrix:
elementsList = matrixElementsList
t0 = time.time()
if cache:
# enabling the cascade cache gets a (miserable) 15 % speed up
_logger.debug("FisxHelper Using cache")
else:
_logger.debug("FisxHelper Not using cache")
treatedElements = []
emittedLines = []
for actualElement in actualElementsList:
element = actualElement.split()[0]
if element not in treatedElements:
if cache:
lines = xcom.getEmittedXRayLines(element)
sampleEnergies = [lines[key] for key in lines]
for e in sampleEnergies:
if e not in emittedLines:
emittedLines.append(e)
treatedElements.append(element)
for layer in multilayerSample:
composition = xcom.getComposition(layer[0])
for element in composition.keys():
if element not in treatedElements:
if cache:
lines = xcom.getEmittedXRayLines(element)
sampleEnergies = [lines[key] for key in lines]
for e in sampleEnergies:
if e not in emittedLines:
emittedLines.append(e)
treatedElements.append(element)
if attenuatorList is not None:
for layer in attenuatorList:
composition = xcom.getComposition(layer[0])
for element in composition.keys():
if element not in treatedElements:
if cache:
lines = xcom.getEmittedXRayLines(element)
sampleEnergies = [lines[key] for key in lines]
for e in sampleEnergies:
if e not in emittedLines:
emittedLines.append(e)
treatedElements.append(element)
if hasattr(xcom, "updateCache"):
composition = detectorInstance.getComposition(xcom)
for element in composition.keys():
if element not in treatedElements:
if cache:
lines = xcom.getEmittedXRayLines(element)
sampleEnergies = [lines[key] for key in lines]
for e in sampleEnergies:
if e not in emittedLines:
emittedLines.append(e)
treatedElements.append(element)
for element in actualElementsList:
if element.split()[0] not in treatedElements:
treatedElements.append(element.split()[0])
for element in treatedElements:
# this limit seems overestimated but still reasonable
if xcom.getCacheSize(element) > 5000:
_logger.info("Clearing cache for %s" % element)
xcom.clearCache(element)
if cache:
_logger.info("Updating cache for %s" % element)
xcom.updateCache(element, energyList)
xcom.updateCache(element, emittedLines)
else:
# should I clear the cache to be sure?
# for the time being, yes.
_logger.info("No cache. Clearing cache for %s" % element)
xcom.clearCache(element)
xcom.setCacheEnabled(element, cache)
_logger.info("Element %s cache size = %d",
element, xcom.getCacheSize(element))
for element in actualElementsList:
xcom.setElementCascadeCacheEnabled(element.split()[0], cache)
if hasattr(xcom, "updateEscapeCache") and \
hasattr(xcom, "setEscapeCacheEnabled"):
if detector is not None:
for element in actualElementsList:
if cache:
lines = xcom.getEmittedXRayLines(element.split()[0])
lines_energy = [lines[key] for key in lines]
for e in lines_energy:
if e not in emittedLines:
emittedLines.append(e)
if not cache:
if hasattr(xcom, "clearEscapeCache"):
# the method is there but nor wrapped yet
xcom.clearEscapeCache()
xcom.setEscapeCacheEnabled(cache)
if cache:
xcom.updateEscapeCache(detectorInstance.getComposition(xcom),
emittedLines,
energyThreshold=detectorInstance.getEscapePeakEnergyThreshold(), \
intensityThreshold=detectorInstance.getEscapePeakIntensityThreshold(), \
nThreshold=detectorInstance.getEscapePeakNThreshold(), \
alphaIn=detectorInstance.getEscapePeakAlphaIn(),
thickness=0) # No escape by the back considered yet
else:
_logger.debug("NOT CALLING UPDATE CACHE")
_logger.info("C++ elapsed filling cache = %s",
time.time() - t0)
_logger.debug("Calling getMultilayerFluorescence")
t0 = time.time()
expectedFluorescence = xrf.getMultilayerFluorescence(actualElementsList,
xcom,
secondary=secondary,
useGeometricEfficiency=useGeometricEfficiency,
useMassFractions=elementsFromMatrix,
secondaryCalculationLimit=secondaryCalculationLimit)
_logger.info("C++ elapsed TWO = %s", time.time() - t0)
if not elementsFromMatrix:
# If one element was present in one layer and not on others, PyMca only
# calculated contributions from the layers in which the element was
# present
for peakFamily in matrixElementsList:
element, family = peakFamily.split()[0:2]
key = element + " " + family
if key in expectedFluorescence:
# those layers where the amount of the material was 0 have
# to present no contribution
for iLayer in range(len(expectedFluorescence[key])):
layerMaterial = multilayerSample[iLayer][0]
if element not in xcom.getComposition(layerMaterial):
expectedFluorescence[key][iLayer] = {}
return expectedFluorescence