Refs #8778 First pass, pyexec barely started

Code/Mantid/Framework/PythonInterface/plugins/algorithms/InterpolateSQE.py

@@ -0,0 +1,70 @@
+"""*WIKI* 
+Given a set of parameter values {T_i} and corresponding structure factors {S(Q,E,T_i)}, this
+algorithm calculates S(Q,E,T) for any parameter value T within the range spanned by the {T_i} set.
+
+Required:
+
+  This algorithm requires python package dsfinterp from the python package index.
+  To install: sudo pip install dsfinterp
+
+Details:
+
+  For every "dynamical channel" defined by one particular (Q,E) pair, the sequence of scalars 
+  S_i=S(Q,E,T_i) is interpolated with a cubic spline which then can be invoked to obtain
+  S(Q,E,T).
+  
+  Previous to the construction of the cubic spline, a local regression is performed
+  in the window {S_{i-D/2},..,S_{i+D/2}}, with i running from D/2 to N-D/2.
+  The local regression provides estimation of the structure factor S(Q,E,T_i) which replaces
+  the actual S_i value. The local regression is also used to obtain an estimation of the
+  error of S(Q,E,T_i). This error is employed if the original sequence of scalars {S_i}
+  had no associated errors. This lack of errors arises when the structure factors are derived
+  from simulations.
+ 
+*WIKI*"""
+
+from mantid.api import PythonAlgorithm, MatrixWorkspaceProperty
+from mantid.simpleapi import CloneWorkspace, mtd
+from mantid.kernel import StringMandatoryValidator, Direction
+
+
+class InterpolateSQE(PythonAlgorithm):
+
+  def category(self):
+    return "Arithmetic"
+
+  def name(self):
+    return "InterpolateSQE"
+
+  def PyInit(self):
+    mustHaveWorkspaceNames = StringMandatoryValidator()
+    self.declareProperty("Workspaces", "", validator=mustHaveWorkspaceNames, direction=Direction.Input, doc="Input workspaces. Comma separated workspace names")
+    self.declareProperty(MatrixWorkspaceProperty("OutputWorkspace", "", Direction.Output), "Output interpolated workspace")
+
+  def areWorkspacesCompatible(self, a, b):
+    sizeA = a.blocksize() * a.getNumberHistograms() 
+    sizeB = b.blocksize() * b.getNumberHistograms()
+    return sizeA == sizeB
+
+  def PyExec(self):
+    import dsfinterp
+    workspaces = self.getProperty("Workspaces").value.split(',')
+    out_ws = CloneWorkspace(InputWorkspace=mtd[workspaces[0]], OutputWorkspace=self.getPropertyValue("OutputWorkspace"))
+    for index in range(1, len(workspaces)):
+      name = workspaces[index].strip()
+      ws = mtd[name]
+      if not self.areWorkspacesCompatible(out_ws, ws):
+        raise RuntimeError("Input Workspaces are not the same shape.")
+      out_ws += ws
+    out_ws /= len(workspaces)
+    self.setProperty("OutputWorkspace", out_ws)
+
+
+
+#############################################################################################
+
+try:
+  import dsfinterp
+  AlgorithmFactory.subscribe(Mean())
+except:
+  pass