refs #8171. Add methods for overwriting the UB.

Overwrite the UB. Internal checks to verify that the correct information is being provided. Unit tests supplied.

Code/Mantid/scripts/Horace/MantidHorace/Command.py

@@ -5,7 +5,14 @@
 def __possible_emodes():
     return ['Elastic', 'Direct', 'Indirect']
 
-def __single_gen_sqw(input_workspace, emode):
+def __single_gen_sqw(input_workspace, emode, alatt=[], angdeg=[], u=[], v=[]):
+
+    ub_params = [alatt, angdeg, u, v]
+    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):
+        SetUB(Workspace=input_workspace, a=alatt[0], b=alatt[1], c=alatt[2], alpha=angdeg[0], beta=angdeg[1], gamma=angdeg[2], u=u, v=v)
+
     input_unit = input_workspace.getAxis(0).getUnit()
     comparitor_unit = UnitFactory.create('DeltaE')
     if comparitor_unit.unitID() != input_unit.unitID():
@@ -15,18 +22,18 @@ def __single_gen_sqw(input_workspace, emode):
     out_ws = ConvertToMD(InputWorkspace=input_workspace, QDimensions='Q3D', QConversionScales='HKL',dEAnalysisMode=emode, MinValues=min, MaxValues=max)
     return out_ws
 
-def gen_sqw(input_workspaces, emode='Elastic', alatt=None, angledeg=None, u=None, v=None, psi=None, omega=None, dpsi=None, gl=None, gs=None):
+def gen_sqw(input_workspaces, emode='Elastic', alatt=[], angdeg=[], u=[], v=[], psi=None, omega=None, dpsi=None, gl=None, gs=None):
 
     if not emode in __possible_emodes():
         raise ValueError("Unknown emode %s Allowed values are %s" % (emode, __possible_emodes()))
 
     converted = list() 
     if isinstance(input_workspaces, list):
         for ws in input_workspaces:
-            outws = __single_gen_sqw(input_workspace=ws, emode=emode)
+            outws = __single_gen_sqw(input_workspace=ws, emode=emode, alatt=alatt, angdeg=angdeg, u=u, v=v)
             list.append(outws)
     else:
-        outws = __single_gen_sqw(input_workspace=input_workspaces, emode=emode) 
+        outws = __single_gen_sqw(input_workspace=input_workspaces, emode=emode, alatt=alatt, angdeg=angdeg, u=u, v=v) 
         return outws
 
 

Code/Mantid/scripts/test/MantidHoraceCommandGenSQWTest.py

@@ -1,6 +1,7 @@
 import unittest
 from mantid.simpleapi import *
 from mantid.api import IMDEventWorkspace
+from mantid.kernel import V3D
 
 class MantidHoraceCommandGenSQWTest(unittest.TestCase):
 
@@ -37,20 +38,51 @@ def test_single_workspace(self):
         from MantidHorace.Command import gen_sqw 
 
         source_ws = Load(Filename='CNCS_7860_event')
-
         source_ws = ConvertUnits(InputWorkspace=source_ws, Target='DeltaE', EMode='Direct', EFixed=3)
         SetUB(Workspace=source_ws,a=1.4165,b=1.4165,c=1.4165,u=[1,0,0],v=[0,1,0])    
         AddSampleLog(Workspace=source_ws,LogName='Psi',LogText='0',LogType='Number Series')
         SetGoniometer(Workspace=source_ws, Axis0='Psi,0,1,0,1')
 
         out_ws = gen_sqw(input_workspaces=source_ws, emode='Direct')
 
-        print out_ws.getNEvents(), source_ws.getNEvents()
         self.assertTrue(isinstance(out_ws, IMDEventWorkspace), "OutputWorkspace should be an MDEventWorkspace")
         self.assertEqual(4, out_ws.getNumDims())
+        lattice = out_ws.getExperimentInfo(0).sample().getOrientedLattice()
+        self.assertAlmostEqual(1.4165, lattice.a())
+        self.assertAlmostEqual(90, lattice.alpha())
+
+        DeleteWorkspace(out_ws)
+        DeleteWorkspace(source_ws)
+
+    def test_overwrite_ub(self):
+        from MantidHorace.Command import gen_sqw 
+
+        source_ws = Load(Filename='CNCS_7860_event')
+        source_ws = ConvertUnits(InputWorkspace=source_ws, Target='DeltaE', EMode='Direct', EFixed=3)
+        SetUB(Workspace=source_ws,a=1.4165,b=1.4165,c=1.4165,u=[1,0,0],v=[0,1,0])    
+        AddSampleLog(Workspace=source_ws,LogName='Psi',LogText='0',LogType='Number Series')
+        SetGoniometer(Workspace=source_ws, Axis0='Psi,0,1,0,1')
 
+        out_ws = gen_sqw(input_workspaces=source_ws, emode='Direct', alatt=[9.218, 9.218, 9.197], angdeg=[90, 90, 120], u=[1,0,0], v=[0,1,0])
+
+        self.assertTrue(isinstance(out_ws, IMDEventWorkspace), "OutputWorkspace should be an MDEventWorkspace")
+        self.assertEqual(4, out_ws.getNumDims())
+        lattice = out_ws.getExperimentInfo(0).sample().getOrientedLattice()
+        self.assertAlmostEqual(9.218, lattice.a())
+        self.assertAlmostEqual(120, lattice.gamma())
+
         DeleteWorkspace(out_ws)
         DeleteWorkspace(source_ws)
+
+    def test_partial_ub_throws(self):
+        from MantidHorace.Command import gen_sqw 
+        in_ws = CreateWorkspace(DataX=[1,2], DataY=[1],DataE=[1],UnitX='DeltaE')
+        try:
+            gen_sqw(input_workspaces=in_ws, emode='Direct', alatt=[1,1,1], angdeg=[90, 90, 90], u=[1,0,0])         # Note that no v parameter is given, so ub info is incomplete.
+        except ValueError:
+            pass
+        finally:
+            DeleteWorkspace(in_ws)