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Checkpointing work (progress). Refs #8089.
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@wdzhou
wdzhou committed Nov 5, 2013
1 parent 84763d7 commit 8c1319a
Showing 1 changed file with 80 additions and 38 deletions.
118 changes: 80 additions & 38 deletions Code/Mantid/Framework/PythonInterface/plugins/algorithms/SeqRefineProfile.py
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Expand Up @@ -13,6 +13,7 @@
#
######################################################################

from mantid.api import *
import mantid.simpleapi as api
from mantid.api import *
from mantid.kernel import *
Expand Down Expand Up @@ -40,6 +41,9 @@ def PyInit(self):
"""
self.setWikiSummary("""Refine powder diffractomer profile parameters sequentially.""")

self.declareProperty(MatrixWorkspaceProperty("InputWorkspace", "", Direction.Input, PropertyMode.Optional),
"Name of data workspace containing the diffraction pattern in .prf file. ")

self.declareProperty(ITableWorkspaceProperty("SeqControlInfoWorkspace", "", Direction.InOut, PropertyMode.Optional),
"Name of table workspace containing sequential refinement information.")

Expand Down Expand Up @@ -81,15 +85,15 @@ def PyExec(self):
self._processInputProperties()

# Instantiaze sequential refinement
seqrefine = SeqRefineProfile("IDx890")
seqrefine = SeqRefineProfile("IDx890", self.log())

# Execute
if self.functionoption == "Setup":
# Set up
if seqrefine.isSetup() is True:
raise NotImplementedError("Impossible to have it set up already.")

seqrefine.initSetup(self.profilews, self.braggpeakws, self.bkgdtype, self.bkgdparws,
seqrefine.initSetup(self.dataws, self.profilews, self.braggpeakws, self.bkgdtype, self.bkgdparws,
self.startx, self.endx)

elif self.functionoption == "Refine":
Expand All @@ -108,6 +112,9 @@ def PyExec(self):
def _processInputProperties(self):
""" Process input properties
"""
self.dataws = self.getProperty("InputWorkspace").value
self.datawsname = str(self.dataws)

self.startx = self.getProperty("StartX").value
self.endx = self.getProperty("EndX").value

Expand Down Expand Up @@ -136,19 +143,27 @@ class SeqRefineProfile:
4. If no further instruction, only need to set up parameters to refine
the input/starting values should be from the last
"""
def __init__(self, ID):
def __init__(self, ID, glog):
"""
"""
self._ID = str(ID)
self.glog = glog
self.glog.information("SeqRefineProfile is initialized with ID = %s" % (str(ID)))

self._recordwsname = "Record%sTable" % (str(ID))

self._isSetup = False
self._lastrowinvalid = False

return

def initSetup(self, profilews, braggpeakws, bkgdtype, bkgdparws, startx, endx):
def initSetup(self, dataws, profilews, braggpeakws, bkgdtype, bkgdparws, startx, endx):
""" Set up the properties for LeBailFit as the first time
including profilews, braggpeakws, and etc
"""
# Data
self._datawsname = str(dataws)

# Profile
self._profileWS = profilews
self._braggpeakws = braggpeakws
Expand All @@ -159,30 +174,38 @@ def initSetup(self, profilews, braggpeakws, bkgdtype, bkgdparws, startx, endx):
self._genRecordTable()

# Check input parameters, i.e., verification/examine input parameters
runner = RefineProfileParameters()
runner = RefineProfileParameters(self.glog)

runner.startx = startx
runner.endx = endx

runner.inprofilewsname = self._profileWS
runner.inreflectionwsname = self._braggpeakws
# runner.inprofilewsname = self._profileWS
# runner.inreflectionwsname = self._braggpeakws

runner.bkgdtype = self._bkgdtype
runner.bkgdtablewsname = self._bkgdparws
# runner.bkgdtype = self._bkgdtype
# runner.bkgdtablewsname = self._bkgdparws

runner.outprofilewsname = self._profileWS
runner.outreflectionwsname = self._braggpeakws
# runner.outprofilewsname = self._profileWS
# runner.outreflectionwsname = self._braggpeakws

outwsname = "InitTemp"

runner.setInputs(self._datawsname, self._profileWS, self._braggpeakws, self._bkgdtype, self._bkgdparws)
# FIXME - Need to verify whether input and output background parameter ws name can be same
runner.setOutputs(outwsname, self._profileWS, self._braggpeakws, self._bkgdparws)

self._recordPreRefineInfo(runner)
runner.calculate()
runner.calculate(runner.startx, runner.endx)
self._recordPostRefineInfo(runner)

self._isSetup = True

return

def refine(self, parametersToFit, numcycles, startx, endx):
""" Refine parameters
"""
runner = RefineProfileParameters(self._globalFilename)
runner = RefineProfileParameters(self.glog)

# Locate refinement record table
profilewsname, braggpeakwsname, bkgdtype, bkgdparamwsname = self._parseRecordTable()
Expand All @@ -194,29 +217,38 @@ def refine(self, parametersToFit, numcycles, startx, endx):
runner.startx = startx
runner.endx = endx

runner.inprofilewsname = profilewsname
runner.inreflectionwsname = braggpeakwsname

runner.bkgdtype = bkgdtype
runner.bkgdtablewsname = bkgdparamwsname
# runner.inprofilewsname = profilewsname
# runner.inreflectionwsname = braggpeakwsname
# runner.bkgdtype = bkgdtype
# runner.bkgdtablewsname = bkgdparamwsname

outwsname, outprofilewsname, outbraggpeakwsname = self._genOutputWorkspace(runner.datawsname, profilewsname, braggpeakwsname)
# runner.outwsname = outwsname
# runner.outprofilewsname = outprofilewsname
# runner.outreflectionwsname = outbraggpeakwsname

# Set up input and output
runner.setInputs(self._datawsname, profilewsname, braggpeakwsname, bkgdtype, bkgdparamwsname)
# FIXME - Need to verify whether input and output background parameter ws name can be same
runner.setOutputs(outwsname, outprofilewsname, outbraggpeakwsname, bkgdparamwsname)

# Refine
self._recordPreRefineInfo(runner)

outwsname, outprofilewsname, outbraggpeakwsname = self._genOutputWorkspace(runner.datawsname, profilewsname, braggpeakwsname)
runner.outwsname = outwsname
runner.outprofilewsname = outprofilewsname
runner.outreflectionwsname = outbraggpeakwsname

runner.refine()
self._recordPostRefineInfo(runner)

return

def isSetup(self):
""" Status whether refinement is set up.
"""
return self._isSetup

def _genRecordTable(self):
""" Generate record table
"""
tablews = CreateEmptyTableWorkspace(OutputWorkspace=self._recordwsname)
tablews = api.CreateEmptyTableWorkspace(OutputWorkspace=self._recordwsname)

tablews.addColumn("int", "Step")
tablews.addColumn("str", "OutProfile")
Expand Down Expand Up @@ -284,20 +316,25 @@ def _recordPreRefineInfo(self, refiner):
self._currstep = numrows-1
laststep = self._currstep-1

# print "*** Record workspace has %d rows. current step = %d. " % (rectablews.rowCount(), self._currstep)

if len(refiner.paramToFit) > 0:
rectablews.setCell(self._currstep, 5, str(refiner.paramToFit))
rectablews.setCell(self._currstep, 9, refiner.inprofilewsname)
rectablews.setCell(self._currstep, 10, refiner.inreflectionwsname)
rectablews.setCell(self._currstep, 11, refiner.bkgdtype)
rectablews.setCell(self._currstep, 12, refiner.bkgdtablewsname)
rectablews.setCell(self._currstep, 9, str(refiner.inprofilewsname))
rectablews.setCell(self._currstep, 10, str(refiner.inreflectionwsname))
rectablews.setCell(self._currstep, 11, str(refiner.bkgdtype))
rectablews.setCell(self._currstep, 12, str(refiner.bkgdtablewsname))

return

def _recordPostRefineInfo(self, refiner):
""" Record post-refinement information, i.e., refinement result
"""
# Parse profile table workspace
outprofilews = mtd[refiner.outprofilewsname]
# FIXME - do I need to call AnalysisDataService?
# print "****** outprofilews type = ", type(refiner.outprofilewsname)
outprofilews = AnalysisDataService.retrieve(str(refiner.outprofilewsname))
# outprofilews = api.mtd[refiner.outprofilewsname]
# FIXME - Use Name[0], Value[1] as default
numpars = outprofilews.rowCount()
rwp = None
Expand All @@ -312,10 +349,10 @@ def _recordPostRefineInfo(self, refiner):
numrows = rectablews.rowCount()
# currstep = numrows-1

rectablews.setCell(self._currstep, 1, refiner.outprofilewsname)
rectablews.setCell(self._currstep, 2, refiner.outreflectionwsname)
rectablews.setCell(self._currstep, 3, refiner.bkgdtype)
rectablews.setCell(self._currstep, 4, refiner.bkgdtablewsname)
rectablews.setCell(self._currstep, 1, str(refiner.outprofilewsname))
rectablews.setCell(self._currstep, 2, str(refiner.outreflectionwsname))
rectablews.setCell(self._currstep, 3, str(refiner.bkgdtype))
rectablews.setCell(self._currstep, 4, str(refiner.bkgdtablewsname))
if rwp is not None:
rectablews.setCell(self._currstep, 6, rwp)

Expand Down Expand Up @@ -421,7 +458,7 @@ def resetParametersGroups(tablews):
class RefineProfileParameters:
""" Class to refine profile parameters ONE step
"""
def __init__(self):
def __init__(self, glog):
""" Initialization
"""
# bankid, calibDict = importCalibrationInformation(globalsfname)
Expand Down Expand Up @@ -461,6 +498,8 @@ def __init__(self):
# Output
self.outwsname = None

self.glog = glog

self.numsteps = 0

# Refine
Expand Down Expand Up @@ -501,10 +540,13 @@ def setOutputs(self, outwsname, profilewsname, braggpeakwsname, bkgdparwsname):
def calculate(self, startx, endx):
""" Do Le bail calculation
"""
if (self._inputIsSetup and self.outputIsSetup) is False:
raise NotImplementedError("Either input or output is not setup.")
if (self._inputIsSetup and self._outputIsSetup) is False:
raise NotImplementedError("Either input or output is not setup: inputIsStepUp = %s, outputIsSetup = %s" %
(str(self._inputIsSetup), str(self._outputIsSetup)))

self.glog.information("Calculate: DataWorksapce = %s" % (str(self.datawsname)))

LeBailFit(
api.LeBailFit(
Function = 'Calculation',
InputWorkspace = self.datawsname,
OutputWorkspace = self.outwsname,
Expand All @@ -526,7 +568,7 @@ def refine(self, numsteps, parameternames, startx, endx):
""" Main execution body (doStep4)
"""
# Check validity
if (self._inputIsSetup and self.outputIsSetup) is False:
if (self._inputIsSetup and self._outputIsSetup) is False:
raise NotImplementedError("Either input or output is not setup.")

# Update parameters' fit table
Expand Down

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