refs #11304. Add example docs

Also move the test and fix some of the code along the way.

Code/Mantid/Framework/PythonInterface/plugins/algorithms/WorkflowAlgorithms/CreateMD.py

@@ -79,7 +79,7 @@ class CreateMD(DataProcessorAlgorithm):
     def _single_run(self, input_workspace, emode,  psi, gl, gs, alatt=None, angdeg=None, u=None, v=None,):
         import numpy as np
         ub_params = map(any, [alatt, angdeg, u, v])
-        goniometer_params = map(lambda x : x != None, [psi, gl, gs])
+        goniometer_params = [psi, gl, gs]
         if any(ub_params) and not all(ub_params):
             raise ValueError("Either specify all of alatt, angledeg, u, v or none of them")
         elif all(ub_params):
@@ -96,6 +96,7 @@ class CreateMD(DataProcessorAlgorithm):
         
         output_run = self._convert_to_md(workspace=input_workspace, analysis_mode=emode)
         return output_run
+    
 
     def category(self):
         return 'MDAlgorithms'
@@ -180,22 +181,22 @@ class CreateMD(DataProcessorAlgorithm):
         psi = self.getProperty('Psi').value
         gl = self.getProperty('Gl').value
         gs = self.getProperty('Gs').value        
-
+        
         input_workspaces = self.getProperty("InputWorkspaces").value
         
         ws_entries = len(input_workspaces)
         
         self._validate_inputs()
             
-        if not psi:
+        if len(psi) == 0:
             psi = [None] * ws_entries
             
-        if not gl:
+        if len(gl) == 0:
             gl = [None] * ws_entries
             
-        if not gs:
+        if len(gs) == 0:
             gs = [None] * ws_entries
-    
+        
         output_workspace = None
         run_md = None
 

Code/Mantid/Framework/PythonInterface/test/python/mantid/api/CMakeLists.txt

@@ -11,7 +11,6 @@ set ( TEST_PY_FILES
   AxisTest.py
   CatalogManagerTest.py
   CutMDTest.py
-  CreateMDTest.py
   DataProcessorAlgorithmTest.py
   DeprecatedAlgorithmCheckerTest.py
   ExperimentInfoTest.py

Code/Mantid/Framework/PythonInterface/test/python/plugins/algorithms/CMakeLists.txt

@@ -9,6 +9,7 @@ set ( TEST_PY_FILES
   CorrectLogTimesTest.py
   CreateLeBailFitInputTest.py
   CreateCalibrationWorkspaceTest.py
+  CreateMDTest.py
   CreateWorkspaceTest.py
   DakotaChiSquaredTest.py
   DensityOfStatesTest.py

Code/Mantid/docs/source/algorithms/CreateMD-v1.rst

@@ -9,26 +9,26 @@
 Description
 -----------
 
-This workflow algorithm creates MDWorkspaces in the Q3D, HKL frame using `ConvertToMD <http://www.mantidproject.org/ConvertToMD>`__. 
+This workflow algorithm creates MDWorkspaces in the Q3D, HKL frame using :ref:`algm-ConvertToMD`. 
 
 Setting the UB matrix
 ######################################
 
-*u* and *v* are required. *u* and *v* are both 3-element vectors. These specify how the crystal's axes were oriented relative to the spectrometer in the setup for which you define psi to be zero. *u* specifies the lattice vector that is parallel to the incident neutron beam, whilst *v* is a vector perpendicular to this in the horizontal plane. In UB matrix notation, *u* and *v* provide the U matrix. See `SetUB <http://www.mantidproject.org/SetUB>`__. *Alatt* and *Angdeg* are the lattice parameters in Angstroms and lattice angles in degrees respectively. Both are 3-element vectors. These form the B-matrix.
+*u* and *v* are required. *u* and *v* are both 3-element vectors. These specify how the crystal's axes were oriented relative to the spectrometer in the setup for which you define psi to be zero. *u* specifies the lattice vector that is parallel to the incident neutron beam, whilst *v* is a vector perpendicular to this in the horizontal plane. In UB matrix notation, *u* and *v* provide the U matrix. See :ref:`algm-SetUB`. *Alatt* and *Angdeg* are the lattice parameters in Angstroms and lattice angles in degrees respectively. Both are 3-element vectors. These form the B-matrix.
 
 Goniometer Settings
 #####################
 
-If goniometer settings have been provided then these will be applied to the input workspace(s). For multiple input workspaces, you will need to provide goniometer settings (*Psi*, *Gl*, *Gs*) as vectors where each element of the vector corresponds to the workspace in the order listed in *InputWorkspaces*. You do not need to provide the goniometer settings at all. If you run `SetGoniometer <http://www.mantidproject.org/SetGoniometer>`__ individually on the input workspace prior to running CreateMD, then those settings will not be overwritten by CreateMD.
+If goniometer settings have been provided then these will be applied to the input workspace(s). For multiple input workspaces, you will need to provide goniometer settings (*Psi*, *Gl*, *Gs*) as vectors where each element of the vector corresponds to the workspace in the order listed in *InputWorkspaces*. You do not need to provide the goniometer settings at all. If you run :ref:`algm-SetGoniometer` individually on the input workspace prior to running CreateMD, then those settings will not be overwritten by CreateMD.
 
 Merging Individually Converted Runs
 #####################################
 
-If a sequence of input workspaces are provided then these are individually processed as above, and are merged together via `MergeMD <http://www.mantidproject.org/MergeMD>`__. Intermediate workspaces are not kept.
+If a sequence of input workspaces are provided then these are individually processed as above, and are merged together via :ref:`algm-MergeMD`. Intermediate workspaces are not kept.
 
 Additional Information
 #######################
-CreateMD uses `ConvertToMDMinMaxLocal <http://www.mantidproject.org/ConvertToMDMinMaxLocal>`__ to determine the min and max extents prior to running `ConvertToMD <http://www.mantidproject.org/ConvertToMD>`__ on each run.
+CreateMD steps use :ref:`algm-ConvertToMDMinMaxGlobal` to determine the min and max possible extents prior to running :ref:`algm-ConvertToMD` on each run.
 
 
 .. figure:: /images/HoraceOrientation.png
@@ -37,19 +37,69 @@ CreateMD uses `ConvertToMDMinMaxLocal <http://www.mantidproject.org/ConvertToMDM
    `Horace <http://horace.isis.rl.ac.uk/Generating_SQW_files>`__ style orientation used by CreateMD. DSPI and Omega in the image have no meaning in Mantid and are not required by this algorithm.
 
 
-*Example*
+**Single Conversion Example**
 ##########################################
 
-.. testcode:: CreateMDExample
+.. testcode:: SingleConversion
 
-  print 'Hello World'
+   # Create some input data.
+   current_ws = CreateSimulationWorkspace(Instrument='MAR', BinParams=[-3,1,3], UnitX='DeltaE')
+   AddSampleLog(Workspace=current_ws,LogName='Ei',LogText='3.0',LogType='Number')
+
+   # Execute CreateMD
+   new_mdew = CreateMD(current_ws, Emode='Direct', Alatt=[1.4165, 1.4165,1.4165], Angdeg=[ 90, 90, 90], u=[1, 0, 0,], v=[0,1,0], Psi=6, Gs=0, Gl=[0])
+
+   # Show dimensionality and dimension names
+   ndims = new_mdew.getNumDims()
+   for i in range(ndims):
+       dim = new_mdew.getDimension(i)
+       print dim.getName()
   
 Output
 ^^^^^^
 
-.. testoutput:: CreateMDExample
+.. testoutput:: SingleConversion
+
+   [H,0,0]
+   [0,K,0]
+   [0,0,L]
+   DeltaE
+
+**Multi Conversion Example**
+##########################################
+
+.. testcode:: MultiConversion
+
+   # Create multiple runs 
+   input_runs = list()
+   psi = list()
+   gs = list()
+   gl = list()
+   for i in range(1, 5):
+       current_ws = CreateSimulationWorkspace(Instrument='MAR', BinParams=[-3,1,3], UnitX='DeltaE', OutputWorkspace='input_ws_' + str(i))
+       input_runs.append(current_ws.name())
+       AddSampleLog(Workspace=current_ws,LogName='Ei',LogText='3.0',LogType='Number')
+       psi.append(float(5 * i))
+       gl.append(0.0)
+       gs.append(0.0)
+    
+   # Convert and merge
+   new_merged = CreateMD(input_runs, Emode='Direct', Alatt=[1.4165, 1.4165,1.4165], Angdeg=[ 90, 90, 90], u=[1, 0, 0,], v=[0,1,0], Psi=psi, Gl=gl, Gs=gs)
+
+   # Show dimensionality and dimension names
+   ndims = new_merged.getNumDims()
+   for i in range(ndims):
+       dim = new_merged.getDimension(i)
+       print dim.getName()
+
+Output
+^^^^^^
 
-  'Not implemented yet'
+.. testoutput:: MultiConversion
 
+   [H,0,0]
+   [0,K,0]
+   [0,0,L]
+   DeltaE
 
 .. categories::