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Commit 9d0fe221 authored by Dan Nixon's avatar Dan Nixon
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Refactored, added WS validation 

Refs #11325
parent 952e0f4b
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Code/Mantid/Framework/PythonInterface/plugins/algorithms/CylinderPaalmanPingsCorrection.py
+ 102
− 44
View file @ 9d0fe221
from mantid.simpleapi import *
from mantid.api import PythonAlgorithm, AlgorithmFactory, PropertyMode, MatrixWorkspaceProperty, \
WorkspaceGroupProperty
WorkspaceGroupProperty, InstrumentValidator, WorkspaceUnitValidator
from mantid.kernel import StringListValidator, StringMandatoryValidator, IntBoundedValidator, \
FloatBoundedValidator, Direction, logger
FloatBoundedValidator, Direction, logger, CompositeValidator
from mantid import config
import math, os.path, numpy as np
......@@ -25,12 +25,17 @@ class CylinderPaalmanPingsCorrection(PythonAlgorithm):
_efixed = 0.0
_output_ws_name = None
def category(self):
return "Workflow\\MIDAS;PythonAlgorithms;CorrectionFunctions\\AbsorptionCorrections"
def PyInit(self):
ws_validator = CompositeValidator([WorkspaceUnitValidator('Wavelength'), InstrumentValidator()])
self.declareProperty(MatrixWorkspaceProperty('SampleWorkspace', '',
direction=Direction.Input),
direction=Direction.Input,
validator=ws_validator),
doc='Name for the input sample workspace')
self.declareProperty(name='SampleChemicalFormula', defaultValue='',
......@@ -39,14 +44,15 @@ class CylinderPaalmanPingsCorrection(PythonAlgorithm):
self.declareProperty(name='SampleNumberDensity', defaultValue=0.1,
validator=FloatBoundedValidator(0.0),
doc='Sample number density in atoms/Angstrom3')
self.declareProperty(name='SampleInnerRadius', defaultValue='',
doc = 'Sample inner radius')
self.declareProperty(name='SampleOuterRadius', defaultValue='',
doc = 'Sample outer radius')
self.declareProperty(name='SampleInnerRadius', defaultValue=0.09,
doc='Sample inner radius')
self.declareProperty(name='SampleOuterRadius', defaultValue=0.1,
doc='Sample outer radius')
self.declareProperty(MatrixWorkspaceProperty('CanWorkspace', '',
direction=Direction.Input,
optional=PropertyMode.Optional),
optional=PropertyMode.Optional,
validator=ws_validator),
doc="Name for the input container workspace")
self.declareProperty(name='CanChemicalFormula', defaultValue='',
......@@ -54,36 +60,42 @@ class CylinderPaalmanPingsCorrection(PythonAlgorithm):
self.declareProperty(name='CanNumberDensity', defaultValue=0.1,
validator=FloatBoundedValidator(0.0),
doc='Container number density in atoms/Angstrom3')
self.declareProperty(name='CanOuterRadius', defaultValue='',
doc = 'Can outer radius')
self.declareProperty(name='CanOuterRadius', defaultValue=0.15,
doc='Can outer radius')
self.declareProperty(name='BeamHeight', defaultValue=0.1,
doc='Height of the beam at the sample.')
self.declareProperty(name='BeamWidth', defaultValue=0.1,
doc='Width of the beam at the sample.')
self.declareProperty(name='BeamHeight', defaultValue='',
doc = 'Height of the beam at the sample.')
self.declareProperty(name='BeamWidth', defaultValue='',
doc = 'Width of the beam at the sample.')
self.declareProperty(name='StepSize', defaultValue=0.1,
doc='Step size for calculation')
self.declareProperty(name='NumberWavelengths', defaultValue=10,
validator=IntBoundedValidator(1),
doc='Number of wavelengths for calculation')
self.declareProperty(name='Interpolate', defaultValue=True,
doc='Interpolate the correction workspaces to match the sample workspace')
self.declareProperty(name='Emode', defaultValue='Elastic',
validator=StringListValidator(['Elastic', 'Indirect']),
doc='Emode: Elastic or Indirect')
self.declareProperty(name='Efixed', defaultValue=1.0,
doc='Analyser energy')
self.declareProperty(name='StepSize', defaultValue='',
doc = 'Step size for calculation')
self.declareProperty(WorkspaceGroupProperty('OutputWorkspace', '',
direction=Direction.Output),
doc='The output corrections workspace group')
def PyExec(self):
from IndirectImport import is_supported_f2py_platform, import_f2py, unsupported_message
from IndirectImport import is_supported_f2py_platform, import_f2py
if is_supported_f2py_platform():
cylabs = import_f2py("cylabs")
else:
unsupported_message()
raise RuntimeError('This algorithm is only available on Windows')
workdir = config['defaultsave.directory']
self._setup()
......@@ -125,8 +137,7 @@ class CylinderPaalmanPingsCorrection(PythonAlgorithm):
data_acsc = []
data_acc = []
#initially set errors to zero
eZero = np.zeros(len(self._waves))
# initially set errors to zero
wrk = workdir + self._can_ws_name
self._get_angles()
number_angles = len(self._angles)
......@@ -159,67 +170,89 @@ class CylinderPaalmanPingsCorrection(PythonAlgorithm):
workspaces = [ass_ws]
if self._use_can:
AddSampleLog(Workspace=ass_ws, LogName='can_filename', LogType='String', LogText=str(self._can_ws_name))
AddSampleLog(Workspace=ass_ws, LogName='can_outer_radius', LogType='String', LogText=str(self._can_outer_radius))
sample_logs['can_filename'] = self._can_ws_name
sample_logs['can_outer_radius'] = self._can_outer_radius
assc_ws = self._output_ws_name + '_assc'
workspaces.append(assc_ws)
CreateWorkspace(OutputWorkspace=assc_ws, DataX=dataX, DataY=data_assc,
NSpec=number_angles, UnitX='Wavelength')
self._add_sample_logs(assc_ws, sample_logs)
AddSampleLog(Workspace=assc_ws, LogName='can_filename', LogType='String', LogText=str(self._can_ws_name))
AddSampleLog(Workspace=assc_ws, LogName='can_outer_radius', LogType='String', LogText=str(self._can_outer_radius))
acsc_ws = self._output_ws_name + '_acsc'
workspaces.append(acsc_ws)
CreateWorkspace(OutputWorkspace=acsc_ws, DataX=dataX, DataY=data_acsc,
NSpec=number_angles, UnitX='Wavelength')
self._add_sample_logs(acsc_ws, sample_logs)
AddSampleLog(Workspace=acsc_ws, LogName='can_filename', LogType='String', LogText=str(self._can_ws_name))
AddSampleLog(Workspace=acsc_ws, LogName='can_outer_radius', LogType='String', LogText=str(self._can_outer_radius))
acc_ws = self._output_ws_name + '_acc'
workspaces.append(acc_ws)
CreateWorkspace(OutputWorkspace=acc_ws, DataX=dataX, DataY=data_acc,
NSpec=number_angles, UnitX='Wavelength')
self._add_sample_logs(acc_ws, sample_logs)
AddSampleLog(Workspace=acc_ws, LogName='can_filename', LogType='String', LogText=str(self._can_ws_name))
AddSampleLog(Workspace=acc_ws, LogName='can_outer_radius', LogType='String', LogText=str(self._can_outer_radius))
self._interpolate_result(workspaces)
if self._interpolate:
self._interpolate_corrections(workspaces)
try:
self. _copy_detector_table(workspaces)
except RuntimeError:
logger.warning('Cannot copy spectra mapping. Check input workspace instrument.')
GroupWorkspaces(InputWorkspaces=','.join(workspaces), OutputWorkspace=self._output_ws_name)
self.setPropertyValue('OutputWorkspace', self._output_ws_name)
def validateInputs(self):
self._setup()
issues = dict()
# Ensure there are enough steps
number_steps = int((self._sample_outer_radius - self._sample_inner_radius) / self._step_size)
if number_steps < 20:
issues['StepSize'] = 'Number of steps (%d) should be >= 20' % number_steps
return issues
def _setup(self):
"""
Get algorithm properties.
"""
self._sample_ws_name = self.getPropertyValue('SampleWorkspace')
self._sample_chemical_formula = self.getPropertyValue('SampleChemicalFormula')
self._sample_number_density = self.getProperty('SampleNumberDensity').value
self._sample_inner_radius = float(self.getProperty('SampleInnerRadius').value)
self._sample_outer_radius = float(self.getProperty('SampleOuterRadius').value)
self._sample_inner_radius = self.getProperty('SampleInnerRadius').value
self._sample_outer_radius = self.getProperty('SampleOuterRadius').value
self._can_ws_name = self.getPropertyValue('CanWorkspace')
self._use_can = self._can_ws_name != ''
self._can_chemical_formula = self.getPropertyValue('CanChemicalFormula')
self._can_number_density = self.getProperty('CanNumberDensity').value
self._can_outer_radius = self.getProperty('CanOuterRadius').value
self._step_size = float(self.getProperty('StepSize').value)
if self._step_size < 1e-5:
raise ValueError('Step size is zero')
number_steps = int((self._sample_outer_radius - self._sample_inner_radius) / self._step_size)
if number_steps < 20:
raise ValueError('Number of steps ( ' + str(number_steps) + ' ) should be >= 20')
self._step_size = self.getProperty('StepSize').value
self._beam_height = self.getProperty('BeamHeight').value
self._beam_width = self.getProperty('BeamWidth').value
self._number_wavelengths = self.getProperty('NumberWavelengths').value
self._interpolate = self.getProperty('Interpolate').value
self._emode = self.getPropertyValue('Emode')
self._efixed = self.getProperty('Efixed').value
self._output_ws_name = self.getPropertyValue('OutputWorkspace')
def _get_angles(self):
"""
Populates the list of workspace angles.
"""
num_hist = mtd[self._sample_ws_name].getNumberHistograms()
source_pos = mtd[self._sample_ws_name].getInstrument().getSource().getPos()
sample_pos = mtd[self._sample_ws_name].getInstrument().getSample().getPos()
......@@ -230,6 +263,7 @@ class CylinderPaalmanPingsCorrection(PythonAlgorithm):
two_theta = detector.getTwoTheta(sample_pos, beam_pos) * 180.0 / math.pi # calc angle
self._angles.append(two_theta)
def _wave_range(self):
wave_range = '__WaveRange'
ExtractSingleSpectrum(InputWorkspace=self._sample_ws_name, OutputWorkspace=wave_range, WorkspaceIndex=0)
......@@ -252,15 +286,39 @@ class CylinderPaalmanPingsCorrection(PythonAlgorithm):
DeleteWorkspace(wave_range)
def _interpolate_result(self, workspaces):
def _interpolate_corrections(self, workspaces):
"""
Performs interpolation on the correction workspaces such that the number of bins
matches that of the input sample workspace.
@param workspaces List of correction workspaces to interpolate
"""
for ws in workspaces:
SplineInterpolation(WorkspaceToMatch=self._sample_ws_name,
WorkspaceToInterpolate=ws,
OutputWorkspace=ws,
OutputWorkspaceDeriv='')
def _copy_detector_table(self, workspaces):
"""
Copy the detector table from the sample workspaces to the correction workspaces.
@param workspaces List of correction workspaces
"""
instrument = mtd[self._sample_ws_name].getInstrument().getName()
for ws in workspaces:
SplineInterpolation(WorkspaceToMatch=self._sample_ws_name, WorkspaceToInterpolate=ws,
OutputWorkspace=ws, OutputWorkspaceDeriv='', DerivOrder=2)
LoadInstrument(Workspace=ws, InstrumentName=instrument)
CopyDetectorMapping(WorkspaceToMatch=self._sample_ws_name, WorkspaceToRemap=ws,
LoadInstrument(Workspace=ws,
InstrumentName=instrument)
CopyDetectorMapping(WorkspaceToMatch=self._sample_ws_name,
WorkspaceToRemap=ws,
IndexBySpectrumNumber=True)
def _add_sample_logs(self, ws, sample_logs):
"""
Add a dictionary of logs to a workspace.
......@@ -281,6 +339,6 @@ class CylinderPaalmanPingsCorrection(PythonAlgorithm):
AddSampleLog(Workspace=ws, LogName=key, LogType=log_type, LogText=str(value))
# Register algorithm with Mantid
AlgorithmFactory.subscribe(CylinderPaalmanPingsCorrection)
#
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