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Use LoadFullprofResolution(). Refs #6749.
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@wdzhou
wdzhou committed Mar 26, 2013
1 parent eb00fa1 commit 384cfee
Showing 1 changed file with 32 additions and 170 deletions.
202 changes: 32 additions & 170 deletions Code/Mantid/Framework/PythonInterface/PythonAlgorithms/CreateLeBailFitInput.py
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Original file line number Diff line number Diff line change
Expand Up @@ -27,6 +27,8 @@
from mantid.api import PythonAlgorithm, registerAlgorithm, ITableWorkspaceProperty, WorkspaceFactory, FileProperty, FileAction
from mantid.kernel import Direction, StringListValidator

import mantid.simpleapi as api

_OUTPUTLEVEL = "NOOUTPUT"

class CreateLeBailFitInput(PythonAlgorithm):
Expand Down Expand Up @@ -71,8 +73,9 @@ def PyInit(self):
def PyExec(self):
""" Main Execution Body
"""
# 1. Setup output workspaces
paramWS = WorkspaceFactory.createTable()
# 1. Peak profile parameter workspace
irffilename = self.getPropertyValue("FullprofParameterFile")
paramWS = self.createPeakParameterWorkspace(irffilename)
self.setProperty("InstrumentParameterWorkspace", paramWS)

hklWS = WorkspaceFactory.createTable()
Expand All @@ -81,7 +84,6 @@ def PyExec(self):
# 2. Get Other Properties
instrument = self.getProperty("Instrument")
reflectionfilename = self.getPropertyValue("ReflectionsFile")
irffilename = self.getPropertyValue("FullprofParameterFile")

# 3. Import reflections list
hkldict = self.importFullProfHKLFile(reflectionfilename)
Expand All @@ -91,11 +93,8 @@ def PyExec(self):
for hkl in hkllist:
print "Import Peak (%d, %d, %d): FWHM = %f" % (hkl[0], hkl[1], hkl[2], hkldict[hkl]["FWHM"])

# 4. Import parameter file (.irf)
peakparamsdict = self.parseFullprofPeakProfileFile(irffilename)

# 5. Set up the table workspaces
self.createPeakParameterWorkspace(peakparamsdict, paramWS)

self.createReflectionWorkspace(hkldict, hklWS)

return
Expand Down Expand Up @@ -180,10 +179,9 @@ def importFullProfHKLFile(self, hklfilename):

return hkldict

def parseFullprofPeakProfileFile(self, irffilename):
""" Parse Fullprof resolution .irf file
(It is the same function as what in ConvertInstrumentFile(),
except the key word in the output dictionary.)

def createPeakParameterWorkspace(self, irffilename):
""" Create TableWorkspace by importing Fullprof .irf file
Note:
1. Sig-0, Sig-1 and Sig-2 in .irf file are actually the square of sig0, sig1 and sig2
Expand All @@ -193,177 +191,41 @@ def parseFullprofPeakProfileFile(self, irffilename):
- irffilename: Resolution file (.irf) Can be single bank or multiple bank
Output:
- dictionary: [bank][parameter name][value]
- tableworkspace
"""
import math
# 1. Import
irfwsname = irffilename.split("/")[-1]
irfws = api.LoadFullprofResolution(Filename=irffilename, OutputWorkspace=irfwsname)

# 1. Import data
try:
irffile = open(irffilename, "r")
rawlines = irffile.readlines()
irffile.close()
except IOError:
print "Fullprof resolution file %s cannot be read" % (irffilename)
raise NotImplementedError("Input resolution file error!")

lines = []
for line in rawlines:
cline = line.strip()
if len(cline) > 0:
lines.append(cline)
# ENDFOR

# 2. Parse
mdict = {}
mdict["title"] = lines[0]
bank = -1
for il in xrange(0, len(lines)):
line = lines[il]
if line.count("Bank") > 0:
# Line with bank
terms = line.split("Bank")[1].split()
bank = int(terms[0])
mdict[bank] = {}

if len(terms) >= 4 and terms[1] == "CWL":
# center wave length
cwl = float(terms[3].split("A")[0])
mdict[bank]["CWL"] = cwl
# ENDIF: CWL
elif line[0] != '!':
# Not Comment line
if line.startswith("NPROF"):
# Profile Type
profiletype = int(line.split("NPROF")[1])

mdict[bank]["Profile"] = profiletype

elif line.startswith("TOFRG"):
# Tof-min(us) step Tof-max(us)
terms = line.split()
mdict[bank]["tof-min"] = float(terms[1])
mdict[bank]["tof-max"] = float(terms[3])
mdict[bank]["step"] = float(terms[2])

elif line.startswith("D2TOF"):
# Dtt1 Dtt2 Zero
terms = line.split()
mdict[bank]["Dtt1"] = float(terms[1])
if len(terms) == 3:
mdict[bank]["Dtt2"] = float(terms[2])
mdict[bank]["Zero"] = float(terms[3])
else:
mdict[bank]["Dtt2"] = 0.0
mdict[bank]["Zero"] = 0.0

elif line.startswith("ZD2TOF"):
# Zero Dtt1
terms = line.split()
mdict[bank]["Zero"] = float(terms[1])
mdict[bank]["Dtt1"] = float(terms[2])
mdict[bank]["Dtt2"] = 0.0

elif line.startswith("D2TOT"):
# Dtt1t Dtt2t x-cross Width Zerot
terms = line.split()
mdict[bank]["Dtt1t"] = float(terms[1])
mdict[bank]["Dtt2t"] = float(terms[2])
mdict[bank]["Tcross"] = float(terms[3])
mdict[bank]["Width"] = float(terms[4])
mdict[bank]["Zerot"] = float(terms[5])

elif line.startswith("ZD2TOT"):
# Zerot Dtt1t Dtt2t x-cross Width
terms = line.split()
mdict[bank]["Zerot"] = float(terms[1])
mdict[bank]["Dtt1t"] = float(terms[2])
mdict[bank]["Dtt2t"] = float(terms[3])
mdict[bank]["Tcross"] = float(terms[4])
mdict[bank]["Width"] = float(terms[5])

elif line.startswith("TWOTH"):
# TOF-TWOTH of the bank
terms = line.split()
mdict[bank]["twotheta"] = float(terms[1])

elif line.startswith("SIGMA"):
# Gam-2 Gam-1 Gam-0
terms = line.split()
mdict[bank]["Sig2"] = math.sqrt(abs(float(terms[1])))
mdict[bank]["Sig1"] = math.sqrt(abs(float(terms[2])))
mdict[bank]["Sig0"] = math.sqrt(abs(float(terms[3])))

elif line.startswith("GAMMA"):
# Gam-2 Gam-1 Gam-0
terms = line.split()
mdict[bank]["Gam2"] = float(terms[1])
mdict[bank]["Gam1"] = float(terms[2])
mdict[bank]["Gam0"] = float(terms[3])

elif line.startswith("ALFBE"):
# alph0 beta0 alph1 beta1
terms = line.split()
mdict[bank]["Alph0"] = float(terms[1])
mdict[bank]["Beta0"] = float(terms[2])
mdict[bank]["Alph1"] = float(terms[3])
mdict[bank]["Beta1"] = float(terms[4])

elif line.startswith("ALFBT"):
# alph0t beta0t alph1t beta1t
terms = line.split()
mdict[bank]["Alph0t"] = float(terms[1])
mdict[bank]["Beta0t"] = float(terms[2])
mdict[bank]["Alph1t"] = float(terms[3])
mdict[bank]["Beta1t"] = float(terms[4])

else:
pass

else:
# COMMENT Line
pass
# ENDIF: Line type
# ENDFOR

self.mdict = mdict
# 2. Create an empty workspace
tablews = WorkspaceFactory.createTable()

print "[CreateLeBailFit] Import Fullprof resolution file %s for bank %d successfully. " % (irffilename, bank)
# print "Import .irf File. Bank = %d" % (bank)


return mdict


def createPeakParameterWorkspace(self, paramdict, tablews):
""" Create TableWorkspace containing peak parameters
"""
# 1. Create an empty workspace and set the column
tablews.addColumn("str", "Name")
tablews.addColumn("str", "Name")
tablews.addColumn("double", "Value")
tablews.addColumn("str", "FitOrTie")
tablews.addColumn("str", " FitOrTie")
tablews.addColumn("double", "Min")
tablews.addColumn("double", "Max")
tablews.addColumn("double", "StepSize")

# 2. Add value
bankproperty = self.getProperty("Bank")
bank = bankproperty.value
if paramdict.has_key(bank) is False:
print "Bank Type: ", type(bank)
raise NotImplementedError("Bank %s does not exist in input .irf file." % (bank))

for parname in sorted(paramdict[bank].keys()):
if _OUTPUTLEVEL == "INFORMATION":
print "Insert parameter %s , value = %f " % (parname, paramdict[bank][parname])
tablews.addRow([parname, paramdict[bank][parname], "f", -1.0E100, 1.0E100, 1.0])
# ENDFOR
numrows = irfws.rowCount()
for ir in xrange(numrows):
tablews.addRow(["Parameter", 0.0, "tie", -1.0E200, 1.0E200, 1.0])

# 3. Copy between 2 workspace
for ir in xrange(numrows):
tablews.setCell(ir, 0, irfws.cell(ir, 0))
tablews.setCell(ir, 1, irfws.cell(ir, 1))

# 3. Add lattice constant
latticeconstant = self.getProperty("LatticeConstant").value
tablews.addRow(["LatticeConstant", latticeconstant, "t", 0.1, 1.0E5, 0.1])
# 4. Extra Lattice parameter
latticepar = float(self.getPropertyValue("LatticeConstant"))
tablews.addRow(["LatticeConstant", latticepar, "tie", -1.0E200, 1.0E200, 1.0])

# 5. Clean
api.DeleteWorkspace(Workspace=irfwsname)

return tablews


def createReflectionWorkspace(self, hkldict, tablews):
""" Create TableWorkspace containing reflections and etc.
"""
Expand Down

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