Multiple scattering correction for Vesuvio

[Martyn Gigg]

Until we get our generic multiple scattering framework in place we need to support multiple scattering corrections for Vesuvio at ISIS based on their old VMS code.

I can't attach the code but we essentially need an algorithm that can do the calculation for

multiple scattering and attenuation in a plane slab *
sample, for inverse geometry.                                            
* S(q,w) is isotropic and described by the impulse approximation.

It will be called something like VesuvioMSCorrection.

[Martyn Gigg]

Add a SampleShapeValidator type

It is used for checking that a workspace has a valid sample shape. Refs #10169

Changeset: 8ac50cb8b0d19a5b13ab019de3ad07baa8665531

[Martyn Gigg]

Add unit & performance test for V3D::rotate.

Refs #10169

Changeset: 660c36a138f7a9dc0ff79739d0e751af408a3b17

[Martyn Gigg]

Fix doxygen warnings in SampleShapeValidator

Refs #10169

Changeset: 86d75d393245c1ecc139acd3ad840d9281c4ef1e

[Martyn Gigg]

Improve performance of V3D::rotate.

Avoids instantiating two additional matrices for the calculation. Refs #10169

Changeset: 576347b030ee2b752c54f31caf5ac7c9157eeb63

[Martyn Gigg]

Checkpoint CalculateMSVesuvio

Refs #10169

Changeset: 769898783948258b70b4d87719f74ac894c34e92

[Martyn Gigg]

Add code for calculation of first scattering.

Refs #10169

Changeset: 56052cfc29f7dca3bed952e29ad550028d0267e7

[Martyn Gigg]

Check point CalculateMSVesuvio

Refs #10169

Changeset: 37b3a7e4ce66db6aa355f91a7364578d990c3e37

[Martyn Gigg]

Finished off algorithm. Needs further testing.

Refs #10169

Changeset: 5ba4dc5864d367a88c2deda927b3e96d32d81e9c

[Martyn Gigg]

Futher debugging on Vesuvio MS calculation.

We now get something that looks like a distribution but it doesn't match the VMS output yet. Refs #10169

Changeset: 843a44604f3bf52bf027bc0814e4521966f513bd

[Martyn Gigg]

Add error in tof to Vesuvio resolution parameters

Refs #10169

Changeset: a3083f7128437d53ed1425844999737f9a5289c7

[Martyn Gigg]

Fix a few more bugs in calculation.

1. Use resolution parameter for generating initial tof
2. Use correct coordinate system for generating random scatter direction.

Refs #10169

Changeset: 65d01b5d6497d120bcedfcf092712767ee23c7fc

[Martyn Gigg]

Fix error in operator precedance when calculating scatter length

Refs #10169

Changeset: 23b58b02e6c7d4e3d1c643238c1a45f30527e6d2

[Martyn Gigg]

Fix bug in e1 range determination.

Refs #10169

Changeset: 472d2edb5dbdad9b7a95a88c76cbcb7fd00762da

[Martyn Gigg]

Fix bug in binning data to final workspace.

Refs #10169

Changeset: 4ef012d9d851a490505e44bf008bffdd5e3a9af4

[Martyn Gigg]

Convert umbra and penumbra values to metres internally.

Refs #10169

Changeset: 9a9fd6dc1449472209d687add4fd29173c8a4a26

[Martyn Gigg]

Fix scattering angle calculation on final detector event.

Refs #10169

Changeset: 19bbbd325d2182815b138e8e0916058bc09a44cc

[Martyn Gigg]

Fix loop terminator for uranium final energy.

Refs #10169

Changeset: 303294c4a2aaaa7ad239fa5958bc52826ac7e3af

[Martyn Gigg]

Update the Vesuvio detector shape to match reality.

Refs #10169

Changeset: 2cebd8705ad339f47fc2f925fd9254211f34cdbe

[Martyn Gigg]

Fix problems with computing the final detector position.

Refs #10169

Changeset: 7a84ddf84fdf8b7609d77eea5c8caaf487181172

[Martyn Gigg]

Fix indexing bug with scatter points.

Refs #10169

Changeset: 8a6602d338ff565c93f23b9149ac776b60a9fe9a

[Martyn Gigg]

Fix scope problem with setting detector position.

Refs #10169

Changeset: d60b642293208727e2b468841ba62898566929fc

[Martyn Gigg]

Implement value check for unit test.

Fixed problem with setting initial detector position & shape uncovered here. Refs #10169

Changeset: 8b08ecb737c0005c2cb4973f7865c9f9195d3998

[Martyn Gigg]

Remove some unused properties.

Refs #10169

Changeset: 91644b76858608238f497c1e2b19cf603c8a976d

[Martyn Gigg]

Add static function to retrieve resolution parameters

Follows on from how ConvertToYSpace fills the detector parameters Refs #10169

Changeset: 8afc45c4be650466fad1edf18f1b72e5a9682e80

[Martyn Gigg]

Refactoring to improve readability

Refs #10169

Changeset: e1ab08d600271303ed283e2303125598ba180228

[Martyn Gigg]

Add properties to control the number of scatterings, runs & events

Refs #10169

Changeset: 3365277a0c6885bdef53d65b936007e79f9af065

[Martyn Gigg]

Separate helpers into different file

The main algorithm code is easier to read this way. Refs #10169

Changeset: 6deac0b8390a9a693cf65b9780d711a043b20dbd

[Martyn Gigg]

First performance enhancement

Use STL algorithms for value searching and static storage for constant arrays. Refs #10169

Changeset: 6c990d0e9904e8abfc1230e1fc3933c92fe4f2ce

[Martyn Gigg]

Remove call to copy constructor in V3D::distance

When called millions of times in a loop, e.g. Monte Carlo, then this can make a noticeably difference. Refs #10169

Changeset: 355f90da867b79dcf358da3d849d03856e8ebe24

[Martyn Gigg]

Use a list instead of a vector inside intersection tests.

The lists are small so traversal time is not an issue but it is quicker to push back to a list. Refs #10169

Changeset: 9986c9e3ec6c37045a0c5bd3f498e63bd05da9ab

[Martyn Gigg]

A few minor things to improve efficiency for intersection calcs

Refs #10169

Changeset: bfd7075d8219f63bb5fd353866ff011895ca1e22

[Martyn Gigg]

Reduce the number of events per run.

It brings the unit test time down to an acceptable place. Refs #10169

Changeset: de1fa94c6fe714988d96a5c7c1e791a38a28b07a

[Martyn Gigg]

Add include line for std::accumulate.

Refs #10169

Changeset: 68bf42abc5949dd3de7fed5dc64d82b216fb171d

[Martyn Gigg]

Fix boost random usage for older boost versions.

Refs #10169

Changeset: ed583fa2afffa5da424c05fe8e4f15fa6204e0ed

[Martyn Gigg]

Fix ambiguity error on intel compiler.

Refs #10169

Changeset: 8b32bd0d0e1ad1ec8cf1f374ea387985a154be60

[Martyn Gigg]

Change the category the algorithm to an allowed existing one.

Refs #10169

Changeset: 512cc0ea1eff07c59386bd91dcacab626fbd8807

[Martyn Gigg]

Branch: ​feature/10169_vesuvio_mscorr

Tester: Assuming you have the Vesuvio test data, the following script should run the algorithm correction. The output should look very similar to the attached picture from the VMS manual.

from mantid.simpleapi import *

runs = "14188-14195"
spectra = "135-182"
diff_type="SingleDifference" # Allowed values=Single,Double,Thick
ip_file = "IP0004_10.par"

raw_ws = LoadVesuvio(Filename=runs, SpectrumList=spectra,
                     Mode=diff_type,InstrumentParFile=ip_file,SumSpectra=False)
raw_ws = CropWorkspace(raw_ws,XMin=50.0,XMax=562.0)
raw_ws = Rebin(raw_ws, Params=[49.5, 1.0, 562.5])

## Multiple Scattering ##
# Create sample shape
height = 0.1 # y-dir (m)
width = 0.1 # x-dir (m)
thick = 0.005 # z-dir (m)

half_height, half_width, half_thick = 0.5*height, 0.5*width, 0.5*thick
xml_str = \
   " <cuboid id=\"sample-shape\"> " \
    + "<left-front-bottom-point x=\"%f\" y=\"%f\" z=\"%f\" /> " % (half_width,-half_height,half_thick) \
    + "<left-front-top-point x=\"%f\" y=\"%f\" z=\"%f\" /> " % (half_width, half_height, half_thick) \
    + "<left-back-bottom-point x=\"%f\" y=\"%f\" z=\"%f\" /> " % (half_width, -half_height, -half_thick) \
    + "<right-front-bottom-point x=\"%f\" y=\"%f\" z=\"%f\" /> " % (-half_width, -half_height, half_thick) \
    + "</cuboid>"
CreateSampleShape(raw_ws, xml_str)
atom_props = [1.007900, 0.9272392, 5.003738, 16.00000, 3.2587662E-02, 13.92299, 27.50000, 4.0172841E-02, 15.07701]
tot_scatter, ms_scatter = CalculateMSVesuvio(raw_ws, NoOfMasses=3,SampleDensity=241,AtomicProperties=atom_props,
                                             BeamRadius=2.5)
tot_scatter = SumSpectra(InputWorkspace=tot_scatter)
ms_scatter = SumSpectra(InputWorkspace=ms_scatter)

[Martyn Gigg]

Attachment Caption: Plot of spectrum 135-182, where black line is data, red line is total scattering contribution and green line is multiple scattering contribution.

The data is actually after subtraction so ignore the black line. This algorithm simply calculates the red & green lines.

[Martyn Gigg]

Add documentation file for algorithm.

Refs #10169

Changeset: 6e4da70533e2834f46c6db42bd9554b9a07f62ac

[Martyn Gigg]

Merge branch 'master' into feature/10169_vesuvio_mscorr

Conflicts:

Code/Mantid/instrument/VESUVIO_Parameters.xml

Full changeset: ​383f2957d3ee0f5d979e9b3abe97d3c38cd23244

[Roman Tolchenov]

Merge remote-tracking branch 'origin/feature/10169_vesuvio_mscorr'

Full changeset: ​a8c3ff4a158aedbb8faa60fb43cf62b0b909cebb

[Stuart Campbell]

This ticket has been transferred to github issue ​11011