def do_reduction(calibration):
# load data
data = ms.Load("HRP39180.RAW")
# copy parameters from calibration to data
ms.CopyInstrumentParameters(calibration, data)
# Now move component on data workspace using a relative move, where that component was a detector in the calibrated workspace
ms.MoveInstrumentComponent(data, DetectorID=1100,X=0.0,Y=0.0,Z=5.0,RelativePosition=True)
return data.getDetector(0).getPos()
def adjustComponent(self, component, pos, rot):
wks_name = self.wks_name
if pos:
msa.MoveInstrumentComponent(wks_name, component, X=pos[0], Y=pos[1], Z=pos[2], RelativePosition=False)
if rot:
(rotw, rotx, roty, rotz) = eulerToAngleAxis(rot[0], rot[1], rot[2], self.eulerConvention)
msa.RotateInstrumentComponent(
wks_name, component, X=rotx, Y=roty, Z=rotz, Angle=rotw, RelativeRotation=False)
return
def _minimisation_func(self, x_0, wks_name, component, firstIndex,
lastIndex, difc, mask):
"""
Basic minimization function used. Returns the chisquared difference between the expected
difc and the new difc after the component has been moved or rotated.
"""
xmap = self._mapOptions(x_0)
if self._move:
api.MoveInstrumentComponent(wks_name,
component,
X=xmap[0],
Y=xmap[1],
Z=xmap[2],
RelativePosition=False)
if self._rotate:
(rotw, rotx, roty,
rotz) = self._eulerToAngleAxis(xmap[3], xmap[4], xmap[5],
self._eulerConvention) # YZX
api.RotateInstrumentComponent(wks_name,
component,
X=rotx,
Y=roty,
Z=rotz,
Angle=rotw,
RelativeRotation=False)
api.CalculateDIFC(InputWorkspace=wks_name, OutputWorkspace=wks_name)
difc_new = api.mtd[wks_name].extractY().flatten(
)[firstIndex:lastIndex + 1]
if self._masking:
difc_new = np.ma.masked_array(difc_new, mask)
return chisquare(f_obs=difc, f_exp=difc_new)[0]
def PyExec(self):
self._eulerConvention = self.getProperty('EulerConvention').value
calWS = self.getProperty('CalibrationTable').value
calWS = api.SortTableWorkspace(calWS, Columns='detid')
maskWS = self.getProperty("MaskWorkspace").value
difc = calWS.column('difc')
if maskWS is not None:
self._masking = True
mask = maskWS.extractY().flatten()
difc = np.ma.masked_array(difc, mask)
detID = calWS.column('detid')
if self.getProperty("Workspace").value is not None:
wks_name = self.getProperty("Workspace").value.name()
else:
wks_name = "alignedWorkspace"
api.LoadEmptyInstrument(
Filename=self.getProperty("InstrumentFilename").value,
OutputWorkspace=wks_name)
# Make a dictionary of what options are being refined for sample/source. No rotation.
for opt in self._optionsList[:3]:
self._optionsDict[opt] = self.getProperty(opt).value
for opt in self._optionsList[3:]:
self._optionsDict[opt] = False
# First fit L1 if selected for Source and/or Sample
for component in "Source", "Sample":
if self.getProperty("Fit" + component + "Position").value:
self._move = True
if component == "Sample":
comp = api.mtd[wks_name].getInstrument().getSample()
else:
comp = api.mtd[wks_name].getInstrument().getSource()
componentName = comp.getFullName()
logger.notice("Working on " + componentName +
" Starting position is " + str(comp.getPos()))
firstIndex = 0
lastIndex = len(difc)
if self._masking:
mask_out = mask[firstIndex:lastIndex + 1]
else:
mask_out = None
self._initialPos = [
comp.getPos().getX(),
comp.getPos().getY(),
comp.getPos().getZ(), 0, 0, 0
]
# Set up x0 and bounds lists
x0List = []
boundsList = []
for iopt, opt in enumerate(self._optionsList[:3]):
if self._optionsDict[opt]:
x0List.append(self._initialPos[iopt])
boundsList.append(
(self._initialPos[iopt] +
self.getProperty("Min" + opt).value,
self._initialPos[iopt] +
self.getProperty("Max" + opt).value))
results = minimize(self._minimisation_func,
x0=x0List,
method='L-BFGS-B',
args=(wks_name, componentName, firstIndex,
lastIndex, difc[firstIndex:lastIndex +
1], mask_out),
bounds=boundsList)
# Apply the results to the output workspace
xmap = self._mapOptions(results.x)
# Need to grab the component again, as things have changed
api.MoveInstrumentComponent(wks_name,
componentName,
X=xmap[0],
Y=xmap[1],
Z=xmap[2],
RelativePosition=False)
comp = api.mtd[wks_name].getInstrument().getComponentByName(
componentName)
logger.notice("Finished " + componentName +
" Final position is " + str(comp.getPos()))
self._move = False
# Now fit all the components if any
components = self.getProperty("ComponentList").value
# Make a dictionary of what options are being refined.
for opt in self._optionsList:
self._optionsDict[opt] = self.getProperty(opt).value
self._move = (self._optionsDict["Xposition"]
or self._optionsDict["Yposition"]
or self._optionsDict["Zposition"])
self._rotate = (self._optionsDict["AlphaRotation"]
or self._optionsDict["BetaRotation"]
or self._optionsDict["GammaRotation"])
prog = Progress(self, start=0, end=1, nreports=len(components))
for component in components:
comp = api.mtd[wks_name].getInstrument().getComponentByName(
component)
firstDetID = self._getFirstDetID(comp)
firstIndex = detID.index(firstDetID)
lastDetID = self._getLastDetID(comp)
lastIndex = detID.index(lastDetID)
if lastDetID - firstDetID != lastIndex - firstIndex:
raise RuntimeError(
"Calibration detid doesn't match instrument")
eulerAngles = comp.getRotation().getEulerAngles(
self._eulerConvention)
logger.notice("Working on " + comp.getFullName() +
" Starting position is " + str(comp.getPos()) +
" Starting rotation is " + str(eulerAngles))
x0List = []
self._initialPos = [
comp.getPos().getX(),
comp.getPos().getY(),
comp.getPos().getZ(), eulerAngles[0], eulerAngles[1],
eulerAngles[2]
]
boundsList = []
if self._masking:
mask_out = mask[firstIndex:lastIndex + 1]
if mask_out.sum() == mask_out.size:
self.log().warning(
"All pixels in '%s' are masked. Skipping calibration."
% component)
continue
else:
mask_out = None
for iopt, opt in enumerate(self._optionsList):
if self._optionsDict[opt]:
x0List.append(self._initialPos[iopt])
boundsList.append((self._initialPos[iopt] +
self.getProperty("Min" + opt).value,
self._initialPos[iopt] +
self.getProperty("Max" + opt).value))
results = minimize(self._minimisation_func,
x0=x0List,
method='L-BFGS-B',
args=(wks_name, component, firstIndex,
lastIndex, difc[firstIndex:lastIndex + 1],
mask_out),
bounds=boundsList)
# Apply the results to the output workspace
xmap = self._mapOptions(results.x)
if self._move:
api.MoveInstrumentComponent(wks_name,
component,
X=xmap[0],
Y=xmap[1],
Z=xmap[2],
RelativePosition=False)
if self._rotate:
(rotw, rotx, roty,
rotz) = self._eulerToAngleAxis(xmap[3], xmap[4], xmap[5],
self._eulerConvention)
api.RotateInstrumentComponent(wks_name,
component,
X=rotx,
Y=roty,
Z=rotz,
Angle=rotw,
RelativeRotation=False)
# Need to grab the component again, as things have changed
comp = api.mtd[wks_name].getInstrument().getComponentByName(
component)
logger.notice(
"Finshed " + comp.getFullName() + " Final position is " +
str(comp.getPos()) + " Final rotation is " +
str(comp.getRotation().getEulerAngles(self._eulerConvention)))
prog.report()
logger.notice("Results applied to workspace " + wks_name)
def _minimisation_func(self, x_0, wks_name, component, firstIndex,
lastIndex):
"""
Basic minimization function used. Returns the sum of the absolute values for the fractional peak
deviations:
.. math::
\\sum_i^{N_d}\\sum_j^{N_p} (1 - m_{i,j}) \\frac{|d_{i,j} - d_j^*|}{d_j^*}
where :math:`N_d` is the number of detectors in the bank, :math:`N_p` is the number of reference peaks, and
:math:`m_{i,j}` is the mask for peak :math:`j` and detector :math:`i`. The mask evaluates to 1 if the
detector is defective or the peak is missing in the detector, otherwise the mask evaluates to zero.
There's an implicit one-to-correspondence between array index of ``difc`` and workspace index of ``wks_name``,
that is, between row index of the input TOFS table and workspace index of ``wks_name``.
@param x_0 :: list of length 3 (new XYZ coordinates of the component) or length 6 (XYZ and rotation coords)
@param wks_name :: name of a workspace with an embedded instrument. The instrument will be adjusted according to
the new coordinates ``x_0`` for instrument component ``component``. It's pixel spectra will contain the new DIFC
@param component :: name of the instrument component to be optimized
@param firstIndex :: workspace index of first index of ``difc`` array to be considered when comparing old
and new DIFC values. When fitting the source or sample, this is the first spectrum index.
@param lastIndex :: workspace index of last index of ``difc`` array to be considered when comparing old
and new DIFC values. When fitting the source or sample, this is the last row number of the input
TOFS table.
@return Chi-square value between old and new DIFC values for the unmasked spectra
"""
xmap = self._mapOptions(
x_0) # pad null rotations when x_0 contains only translations
if self._move:
api.MoveInstrumentComponent(wks_name,
component,
X=xmap[0],
Y=xmap[1],
Z=xmap[2],
RelativePosition=False,
EnableLogging=False)
if self._rotate:
(rotw, rotx, roty,
rotz) = self._eulerToAngleAxis(xmap[3], xmap[4], xmap[5],
self._eulerConvention) # YZX
api.RotateInstrumentComponent(wks_name,
component,
X=rotx,
Y=roty,
Z=rotz,
Angle=rotw,
RelativeRotation=False,
EnableLogging=False)
api.CalculateDIFC(InputWorkspace=wks_name,
OutputWorkspace=wks_name,
EnableLogging=False)
difc = api.mtd[wks_name].extractY().flatten()[firstIndex:lastIndex + 1]
peaks_d = self.peaks_tof[
firstIndex:lastIndex +
1] / difc[:, np.newaxis] # peak centers in d-spacing units
# calculate the fractional peak center deviations, then sum their absolute values
return np.sum(np.abs((peaks_d - self.peaks_ref) / self.peaks_ref))
def PyExec(self):
table_tof = self.getProperty('PeakCentersTofTable').value
self.peaks_tof = self._extract_tofs(table_tof)
detector_count, peak_count = self.peaks_tof.shape
table_tof = api.SortTableWorkspace(table_tof, Columns='detid')
detID = table_tof.column('detid')
peaks_ref = np.sort(self.getProperty(
'PeakPositions').value) # sort by increasing value
self.peaks_ref = peaks_ref[np.newaxis, :] # shape = (1, peak_count)
# Process input mask
maskWS = self.getProperty("MaskWorkspace").value
if maskWS is not None:
mask = maskWS.extractY().flatten() # shape=(detector_count,)
peaks_mask = np.tile(
mask[:, np.newaxis],
peak_count) # shape=(detector_count, peak_count)
else:
peaks_mask = np.zeros(
(detector_count, peak_count)) # no detectors are masked
peaks_mask[np.isnan(self.peaks_tof)] = True
# mask the defective detectors and missing peaks
self.peaks_tof = np.ma.masked_array(self.peaks_tof, peaks_mask)
input_workspace = self.getProperty('InputWorkspace').value
# Table containing the optimized absolute locations and orientations for each component
adjustments_table_name = self.getProperty('AdjustmentsTable').value
if len(adjustments_table_name) > 0:
adjustments_table = self._initialize_adjustments_table(
adjustments_table_name)
saving_adjustments = True
else:
saving_adjustments = False
# Table containing the relative changes in position and euler angles for each bank component
displacements_table_name = self.getProperty('DisplacementsTable').value
if len(displacements_table_name) > 0:
displacements_table = self._initialize_displacements_table(
displacements_table_name)
saving_displacements = True
else:
saving_displacements = False
self._eulerConvention = self.getProperty('EulerConvention').value
output_workspace = self.getPropertyValue("OutputWorkspace")
wks_name = '__alignedworkspace' # workspace whose counts will be DIFC values
if bool(input_workspace) is True:
api.CloneWorkspace(InputWorkspace=input_workspace,
OutputWorkspace=wks_name)
if output_workspace != str(input_workspace):
api.CloneWorkspace(InputWorkspace=input_workspace,
OutputWorkspace=output_workspace)
else:
api.LoadEmptyInstrument(
Filename=self.getProperty("InstrumentFilename").value,
OutputWorkspace=wks_name)
# Make a dictionary of what options are being refined for sample/source. No rotation.
for translation_option in self._optionsList[:3]:
self._optionsDict[translation_option] = self.getProperty(
translation_option).value
for rotation_option in self._optionsList[3:]:
self._optionsDict[rotation_option] = False
# First fit L1 if selected for Source and/or Sample
sample_position_begin = api.mtd[wks_name].getInstrument().getSample(
).getPos()
for component in "Source", "Sample": # fit first the source position, then the sample position
if self.getProperty("Fit" + component + "Position").value:
self._move = True
if component == "Sample":
comp = api.mtd[wks_name].getInstrument().getSample()
else:
comp = api.mtd[wks_name].getInstrument().getSource()
componentName = comp.getFullName()
logger.notice("Working on " + componentName +
" Starting position is " + str(comp.getPos()))
firstIndex = 0
lastIndex = detector_count - 1
self._initialPos = [
comp.getPos().getX(),
comp.getPos().getY(),
comp.getPos().getZ(), 0, 0, 0
] # no rotation
# Set up x0 and bounds lists
x0List = [] # initial X, Y, Z coordinates
boundsList = [] # [(minX, maxX), (minZ, maxZ), (minZ, maxZ)]
for iopt, translation_option in enumerate(
self._optionsList[:3]): # iterate over X, Y, and Z
if self._optionsDict[translation_option]:
x0List.append(self._initialPos[iopt])
# default range for X is (x0 - 0.1m, x0 + 0.1m), same for Y and Z
boundsList.append((
self._initialPos[iopt] +
self.getProperty("Min" + translation_option).value,
self._initialPos[iopt] +
self.getProperty("Max" +
translation_option).value))
# scipy.opimize.minimize with the L-BFGS-B algorithm
results: OptimizeResult = minimize(
self._minimisation_func,
x0=x0List,
method='L-BFGS-B',
args=(wks_name, componentName, firstIndex, lastIndex),
bounds=boundsList)
# Apply the results to the output workspace
xmap = self._mapOptions(results.x)
# Save translation and rotations, if requested
if saving_adjustments:
instrument = api.mtd[wks_name].getInstrument()
name_finder = {
'Source': instrument.getSource().getName(),
'Sample': instrument.getSample().getName()
}
component_adjustments = [
name_finder[component]
] + xmap[:3] + [0.0] * 4 # no rotations
adjustments_table.addRow(component_adjustments)
# Need to grab the component again, as things have changed
kwargs = dict(X=xmap[0],
Y=xmap[1],
Z=xmap[2],
RelativePosition=False,
EnableLogging=False)
api.MoveInstrumentComponent(wks_name, componentName,
**kwargs) # adjust workspace
api.MoveInstrumentComponent(output_workspace, componentName,
**kwargs) # adjust workspace
comp = api.mtd[wks_name].getInstrument().getComponentByName(
componentName)
logger.notice("Finished " + componentName +
" Final position is " + str(comp.getPos()))
self._move = False
sample_position_end = api.mtd[wks_name].getInstrument().getSample(
).getPos()
# Now fit all the remaining components, if any
components = self.getProperty("ComponentList").value
# Make a dictionary of what translational and rotational options are being refined.
for opt in self._optionsList:
self._optionsDict[opt] = self.getProperty(opt).value
self._move = any([
self._optionsDict[t]
for t in ('Xposition', 'Yposition', 'Zposition')
])
self._rotate = any([
self._optionsDict[r]
for r in ('AlphaRotation', 'BetaRotation', 'GammaRotation')
])
prog = Progress(self, start=0, end=1, nreports=len(components))
for component in components:
comp = api.mtd[wks_name].getInstrument().getComponentByName(
component)
firstDetID = self._getFirstDetID(comp)
firstIndex = detID.index(
firstDetID) # a row index in the input TOFS table
lastDetID = self._getLastDetID(comp)
lastIndex = detID.index(
lastDetID) # a row index in the input TOFS table
if lastDetID - firstDetID != lastIndex - firstIndex:
raise RuntimeError("TOFS detid doesn't match instrument")
eulerAngles: List[float] = comp.getRotation().getEulerAngles(
self._eulerConvention)
logger.notice("Working on " + comp.getFullName() +
" Starting position is " + str(comp.getPos()) +
" Starting rotation is " + str(eulerAngles))
x0List = []
self._initialPos = [
comp.getPos().getX(),
comp.getPos().getY(),
comp.getPos().getZ(), eulerAngles[0], eulerAngles[1],
eulerAngles[2]
]
# Distance between the original position of the sample and the original position of the component
comp_sample_distance_begin = (comp.getPos() -
sample_position_begin).norm()
boundsList = []
if np.all(peaks_mask[firstIndex:lastIndex + 1].astype(bool)):
self.log().warning(
"All pixels in '%s' are masked. Skipping calibration." %
component)
continue
for iopt, opt in enumerate(self._optionsList):
if self._optionsDict[opt]:
x0List.append(self._initialPos[iopt])
boundsList.append((self._initialPos[iopt] +
self.getProperty("Min" + opt).value,
self._initialPos[iopt] +
self.getProperty("Max" + opt).value))
minimizer_selection = self.getProperty('Minimizer').value
if minimizer_selection == 'L-BFGS-B':
# scipy.opimize.minimize with the L-BFGS-B algorithm
results: OptimizeResult = minimize(self._minimisation_func,
x0=x0List,
method='L-BFGS-B',
args=(wks_name, component,
firstIndex,
lastIndex),
bounds=boundsList)
elif minimizer_selection == 'differential_evolution':
results: OptimizeResult = differential_evolution(
self._minimisation_func,
bounds=boundsList,
args=(wks_name, component, firstIndex, lastIndex),
maxiter=self.getProperty('MaxIterations').value)
# Apply the results to the output workspace
xmap = self._mapOptions(results.x)
comp = api.mtd[wks_name].getInstrument().getComponentByName(
component) # adjusted component
# Distance between the adjusted position of the sample and the adjusted position of the component
comp_sample_distance_end = (comp.getPos() -
sample_position_end).norm()
component_adjustments = [
0.
] * 7 # 3 for translation, 3 for rotation axis, 1 for rotation angle
component_displacements = [
0.
] * 7 # 1 for distnace, 3 for translation, 3 for Euler angles
component_displacements[0] = 1000 * (
comp_sample_distance_end - comp_sample_distance_begin
) # in mili-meters
if self._move:
kwargs = dict(X=xmap[0],
Y=xmap[1],
Z=xmap[2],
RelativePosition=False,
EnableLogging=False)
api.MoveInstrumentComponent(wks_name, component,
**kwargs) # adjust workspace
api.MoveInstrumentComponent(output_workspace, component,
**kwargs) # adjust workspace
component_adjustments[:3] = xmap[:3]
for i in range(3):
component_displacements[i + 1] = 1000 * (
xmap[i] - self._initialPos[i]) # in mili-meters
if self._rotate:
(rotw, rotx, roty,
rotz) = self._eulerToAngleAxis(xmap[3], xmap[4], xmap[5],
self._eulerConvention)
kwargs = dict(X=rotx,
Y=roty,
Z=rotz,
Angle=rotw,
RelativeRotation=False,
EnableLogging=False)
api.RotateInstrumentComponent(wks_name, component,
**kwargs) # adjust workspace
api.RotateInstrumentComponent(output_workspace, component,
**kwargs) # adjust workspace
component_adjustments[3:] = [rotx, roty, rotz, rotw]
for i in range(3, 6):
component_displacements[
i + 1] = xmap[i] - self._initialPos[i] # in degrees
if saving_adjustments and (self._move or self._rotate):
adjustments_table.addRow([component] + component_adjustments)
if saving_displacements and (self._move or self._rotate):
displacements_table.addRow([component] +
component_displacements)
# Need to grab the component object again, as things have changed
logger.notice(
"Finished " + comp.getFullName() + " Final position is " +
str(comp.getPos()) + " Final rotation is " +
str(comp.getRotation().getEulerAngles(self._eulerConvention)))
prog.report()
api.DeleteWorkspace(wks_name)
self.setProperty("OutputWorkspace", output_workspace)
logger.notice("Results applied to workspace " + wks_name)
