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Indirect Inelastic Changes
SwapWidths
This algorithm is to be used on a BayesQuasi widths
workspace where the 2 widths cross over for ascending Q value. The
swap point is selected and a new workspace created which is then
suitable for use in JumpFit.
- Added new
Shift x-values of container by adding
option to allow
for the use of non aligned peak centres between Sample and Container.
- Added new
Shift x-values of container by adding
option to allow
for the use of non aligned peak centres between Sample and Container.
- Added new
Shift x-values of container by adding
option to allow
for the use of non aligned peak centres between Sample and Container.
- Mini plot shows a curve for the Diff after fitting the model as well
as the fitted data in the interface
- After selecting
Use
in the parameter under Delta Function
,
this now displays the centre of the Delta Function
- I(Q,t) now has a Tile Plot option that allows you to plot all the
spectra in the output in a tile view.
- I(Q,t) Fit now plots the Diff after fitting the model as well as the
fitted data in the mini plot within the interface.
- OSIRIS DiffOnly diffraction now allows for the user to specify a
range of spectra (spectra min /spectra max)
Many of the algorithms in Mantid have been given progress tracking. This
means that it is now easy to see the progress of an algorithm while it
is running in terms of percentage of completion and labels detailing the
current process. You can also cancel these algorithms while they are
running. So far the algorithms that have been given progress tracking
include:
ApplyPaalmanPingsCorrections
BayesQuasi
ConvolutionFitSequential
CylinderPaalmanPingsCorrection
EVSDiffractionReduction
FlatPlatePaalmanPingsCorrection
Indirect Calibration
Indirect Energy Transfer
Indirect Resolution
PlotPeakByLogValue
ResNorm
SofQWMoments
Symmetrise
TimeSlice
TransformToIqt
- BayesQuasi (previously in IndirectBayes.py) has been adapted to be a
Mantid algorithm. This has not effected the way this script is used
in the Indirect Bayes: Quasi tab, but it does now have a dialogue box
interface from the algorithm list as well. This also allows for
better testing and progress tracking of the algorithm.
- Empty data input fields now have a better error message (this was
previously blank)
ISIS Energy Transfer
- Data is now validated in Removal of Background (TOF) to ensure
that data in for Start and End is within the data range for the
ToF of the raw file.
- Rebin Width can now be negative indicating a logarithmic binning
this was the default case for TOSCA and TFXA but the validation
was stopping this in the case of TFXA
- PlotTime spectra is validated to ensure it can not load Spectra
outside of the possible range for the current instrument
ContainerSubtraction
- Additional validation to ensure that the number of histograms in
the sample are the same as the number of histograms in the
container
Quasi
- Interface now has additional validation to ensure that the current
default save directory is set and if not, the user is asked if
using the current working directory is ok.
- EMin/Emax validation to ensure that EMin < EMax
ConvFit
- Interface now ensures that if temperature correction is checked in
the interface then a value must be provided in the corresponding
input field.
ResNorm
- No longer causes a crash in Mantid when run with no input files
provided for Resolution or Vanadium
- EMin/Emax validation to ensure that EMin < EMax
Absorption
- Interface now has validation to ensure the chemical formula
entered for the sample and the container are valid.
CalculatePaalmanPings
- Interface now has validation to ensure the chemical formula
entered for the sample and the container are valid.
- Several additional workflow diagrams have been added to the
documentation of algorithms. These algorithms include:
TOSCABankCorrection
IndirectFlatPlateAbsorption
IndirectCylinderAbsorption
IndirectAnnulusAbsorption
EVSDiffractionReduction
MuscatSofQW
OSIRISDiffractionReduction
FlatPlatePaalmanPingsCorrection
FuryFitMultiple
ProcessIndirectFitParameters
- The naming convention used for files produced in Indirect Corrections
has been updated to be more informative of what changes took place.
- The naming convention for files that are loaded in the Indirect Data
Reduction section has been changed to ensure consistency. It is now
[full instrument name] + [run number] + _ + [analyser] + [reflection] + _red
- This should all be lower case and any leading zeros should be
removed.
FABADA
- For most of our applications the MaxIterations parameter should be
at least 1e6, the new default value. This is now properly passed
through to the PlotPeakByLogValue algorithm for sequential
fitting.
Multi Data Set Fitting
- Many additions and corrections. This gives more functionality than
the ConvFit interface.
- Added Height of Delta function to the property table in ConvFit tab
when it is in use.
- Include
_red
at the end of files produced in Indirect Corrections
so they can be used in other interfaces.
- ResNorm should no longer have issues running/saving files when the
Resolution
input is a workspace not a file.
- Files for the
IN16B
instrument at the ILL no longer cause Mantid
to crash when loaded and now can be used in ConvFit
.
- It should now be possible to save workspaces from the output of
I(Q, t)
regardless of the name of Input workspaces.
- In
ConvFit
the resolution workspace is now extended to match the
number of spectra in the sample workspace when the algorithm is run
rather than when the workspaces are loaded. This makes ConvFit more
robust when the interface is being manipulated quickly.
- Remove the auto-running of various interfaces including:
ISIS Diagnostics
, Moments
and JumpFit
when variables in
the property tree are changed.
- The
ContainerSubtraction
interface now allows for _multi_
files to be used (those which are reduced from multiple run numbers).
This was previously being incorrectly stopped due to validation.
- The
Quasi
interface now works correctly with _ResNorm
files
- It is once again possible to Load
_sqw
files in to the ConvFit
interface
- In the Indirect Data Reduction tab,
Removal of Background (ToF)
is now also validated when Plot Time is called not only on a call to
Run.
- Ensure that the spectra range in ConvFit maps correctly onto the
fitted workspaces in the workspace group when plotting in the mini
plot.
- Further improved Sample logs in Corrections to include shift of
Container.
- The curve that represents the Container plotted in the mini plot in
ContainerSubtraction now scales accordingly with the
Scale Container by factor
option in the interface.
Fold Multiple Frames
is no longer checked by default for IRIS and
OSIRIS in ISIS Energy Transfer.
- Reduced the number of calls to the
FileFinder
in LoadVesuvio
.
- The plot options in
I(Q, t) Fit
have been reordered to be
consistent with other interfaces in Indirect.
- Ensured
FWHM
and Fitting Range
in the plot and parameter tree
in ConvFit
update automatically based on the resolution of the
instrument in the IDF and the range of the data being fitted in the
mini plot.
ResNorm
can now accept files of the old or new naming convention.
It even works with a combination of the two.
ProcessIndirectFitParameters
algorithm no longer produces a
__TMP
workspace when executed.
Absorption Corrections
interface now has improved default values
for Scale
(1.000) and Shift
(0.000).
Moments
interface now has an improved default value for Scale
(1.000).
ConvFit
- Plots the Diff of Fit Single Spectrum
- Improved default values for many of the properties in the property
tree. They now default to 1 rather than 0.
- Does not crash if you change fit type or Plot Single Spectrum
without data input files
Full list of changes on github