Merge pull request mantidproject#20878 from mantidproject/20638_BASIS…

…Diffraction

BASISDiffraction: algorithm to ease determination of crystal sample orientation in BASIS

Testing/Data/SystemTest/BASIS/BASISDiffraction/BSS_64642_event.nxs.md5

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+ddf3140c20c10ccfc896810948196a1d

Testing/Data/SystemTest/BASIS/BASISDiffraction/BSS_74799_event.nxs.md5

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+0fe2a4c4331b6b60eea020006a430d52

Testing/Data/SystemTest/BASIS/BASISDiffraction/BSS_74800_event.nxs.md5

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+6cf08fa3318b7da770c51393ad06235c

Testing/Data/SystemTest/BASIS/BASISDiffraction/BSS_75527_event.nxs.md5

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+041d223e1dbc8cfcdc0a4bc869aacb0f

Testing/SystemTests/tests/analysis/BASISDiffractionSystemTest.py

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+from __future__ import (absolute_import, division, print_function)
+
+import stresstesting
+from mantid import config
+from mantid.simpleapi import BASISDiffraction
+
+
+class OrientedSampleTest(stresstesting.MantidStressTest):
+    """
+    Run a reduction for a scan of runs probing different orientations
+    of a crystal.
+    """
+
+    def __init__(self):
+        super(OrientedSampleTest, self).__init__()
+        self.config = None
+        self.setUp()
+
+    def setUp(self):
+        self.config = {p: config[p] for p in ('default.facility',
+                                              'default.instrument',
+                                              'datasearch.directories')}
+        config['default.facility'] = 'SNS'
+        config['default.instrument'] = 'BASIS'
+        config.appendDataSearchSubDir('BASIS/BASISDiffraction')
+
+    def tearDown(self):
+        config.update(self.config)
+
+    def requiredFiles(self):
+        return ['BASIS_Mask_default_diff.xml',
+                'BSS_74799_event.nxs',
+                'BSS_74800_event.nxs',
+                'BSS_64642_event.nxs',
+                'BSS_75527_event.nxs',
+                'BASISOrientedSample.nxs']
+
+    def runTest(self):
+        """
+        Override parent method, does the work of running the test
+        """
+        try:
+            BASISDiffraction(SingleCrystalDiffraction=True,
+                             RunNumbers='74799-74800',
+                             MaskFile='BASIS_Mask_default_diff.xml',
+                             VanadiumRuns='64642',
+                             BackgroundRun='75527',
+                             PsiAngleLog='SE50Rot',
+                             PsiOffset=-27.0,
+                             LatticeSizes=[10.71, 10.71, 10.71],
+                             LatticeAngles=[90.0, 90.0, 90.0],
+                             VectorU=[1, 1, 0],
+                             VectorV=[0, 0, 1],
+                             Uproj=[1, 1, 0],
+                             Vproj=[0, 0, 1],
+                             Wproj=[1, -1, 0],
+                             Nbins=300,
+                             OutputWorkspace='peaky')
+        finally:
+            self.tearDown()
+
+    def validate(self):
+        """
+        Inform of workspace output after runTest(), and associated file to
+        compare to.
+        :return: strings for workspace and file name
+        """
+        self.tolerance = 0.1
+        return 'peaky', 'BASISOrientedSample.nxs'

Testing/SystemTests/tests/analysis/reference/BASISOrientedSample.nxs.md5

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+77dadcb61d908fc3d8cdff7422c03124

Testing/SystemTests/tests/analysis/reference/BASIS_Mask_default_diff.xml.md5

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+99018fa7987a17cb1556853df806ed64

docs/source/algorithms/BASISDiffraction-v1.rst

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+.. algorithm::
+
+.. summary::
+
+.. alias::
+
+.. properties::
+
+Description
+-----------
+
+**Run numbers**:
+The syntax for the run numbers designation allows runs to be segregated
+into sets. The semicolon symbol ";" is used to separate the runs into sets.
+Runs within each set are jointly reduced. However, when
+*Single Crystal Diffraction* is selected, all run numbers provided will be reduced
+together.
+
+Examples:
+
+- 2144-2147,2149,2156  is a single set. All runs jointly reduced.
+
+- 2144-2147,2149;2156  is set 2144-2147,2149 and set 2156. The sets are reduced separately from each other (except for *Single Crystal Diffraction*).
+
+**Mask file**: The default mask (BASIS_Mask_default_diff.xml) covers all
+inelastic detectors as well as the tips of the diffraction tubes. The file
+is in directory /SNS/BSS/shared/autoreduce/new_masks_08_12_2015.
+
+**Lambda Range**: a list containing a minimum and maximum values are required.
+Incoming neutrons with a wavelength outside this range will be filtered out.
+The default range is [5.86, 6.75].
+
+**OutputWorkspace**: a two-dimensional :ref:`MDHistoWorkspace <MDHistoWorkspace>`
+containing the intensities projected onto the reciprocal slice, integrated over
+the independent axis *Wproj*. The diffraction pattern can be visualized with
+the `SliceViewer <http://www.mantidproject.org/SliceViewer>`_.
+
+**Background runs**: one or more run numbers to describe the background, and a
+scaling factor between zero and one.
+
+**Vanadium runs**: a set of runs to be reduced jointly provide an incoherent
+and isotropic scattering to determine instrument efficiency per detector. If
+no vanadium is provided, all detectors are assumed to have the same efficiency
+
+Determine Single Crystal Diffraction
+====================================
+
+Creates a diffraction pattern from a set of runs
+implementing a rotational scan of the sample around the vertical axis. The
+corresponding goniometer's rotation should be logged under log name
+**PsiAngleLog**. Option **PsiOffset** allows user to enter a shift for this
+angle.
+
+Sample orientation
+~~~~~~~~~~~~~~~~~~
+
+**VectorU**: Vector along k_i, when goniometer is at offset.
+
+**VectorV**: In plane vector perpendicular to VectorU, when goniometer is at
+offset.
+
+Diffraction preferences
+~~~~~~~~~~~~~~~~~~~~~~~
+
+Most of the scattering occurs in the plane defined by VectorU and VectorV.
+Please choose Uproj and Vproj defining a plane that is as close as possible
+to the scattering plane.
+
+**Uproj**: Defines the first projection vector. Default (1,0,0).
+
+**Vproj**: Defines the second projection vector. Default (0,1,0).
+
+**Wproj**: Defines the third projection vector. Default (0,0,1).
+
+**Nbins**: the diffraction pattern to be viewed is partitioned into an
+Nbins x Nbins grid, each grid rectangle assigned a particular scattered
+intensity.
+
+If background is provided, two additional workspaces
+are generated. Workspace *_bkg* will contain the scattered intensity by the
+background, and workspace *_dat* will contain the scattered intensity by
+the sample with *no* background subtracted.
+
+*Timing*: 10 to 15 seconds per sample run. A typical scan made up of 50 runs
+will take about 10 minutes to complete.
+
+Usage
+-----
+
+**Determine single crystal diffraction pattern:**
+
+.. code-block:: python
+
+    from mantid.simpleapi import BASISDiffraction
+    BASISDiffraction(SingleCrystalDiffraction=True,
+                     RunNumbers='74799-74869',
+                     VanadiumRuns='75524-75526',
+                     BackgroundRuns='75527',
+                     PsiAngleLog='SE50Rot',
+                     PsiOffset=-27.0,
+                     LatticeSizes=[10.71, 10.71, 10.71],
+                     LatticeAngles=[90.0, 90.0, 90.0],
+                          VectorU=[1, 1, 0],
+                     VectorV=[0, 0, 1],
+                     Uproj=[1, 1, 0],
+                     Vproj=[0, 0, 1],
+                     Wproj=[1, -1, 0],
+                     Nbins=400,
+                     OutputWorkspace='peaks')
+
+.. figure:: /images/BASISDiffraction_syngle_crystal_diffraction.png
+
+.. categories::
+
+.. sourcelink::
+
+

docs/source/release/v3.12.0/spectroscopy.rst

@@ -17,4 +17,6 @@ Direct Geometry
 Indirect Geometry
 -----------------
 
+- New algorithm :ref:`BASISDiffraction <algm-BASISDiffraction-v1>` to determine the orientation of crystal samples for the BASIS beamline.
+
 :ref:`Release 3.12.0 <v3.12.0>`