Refs #11418. Adding documentation, changing algorithm name

The new algorithm name is a better reflection of what it's actually doing.

Code/Mantid/Framework/PythonInterface/plugins/algorithms/PoldiLoadCrystalData.py → Code/Mantid/Framework/PythonInterface/plugins/algorithms/PoldiCreatePeaksFromFile.py

@@ -10,6 +10,7 @@ import os
 
 
 class PoldiCompound(object):
+    """Small helper class to handle the results from PoldiCrystalFileParser."""
     _name = ""
     _spacegroup = ""
     _atomString = ""
@@ -48,6 +49,31 @@ def raiseParseErrorException(message):
 
 
 class PoldiCrystalFileParser(object):
+    """Small parser for crystal structure files used at POLDI
+
+    This class encapsulates a small parser for crystal structure files that are used at
+    POLDI. The files contains information about the lattice, the space group and the basis (atoms
+    in the asymmetric unit).
+
+    The file format is defined as follows:
+
+        Compound_1 {
+            Lattice: [1 - 6 floats] => a, b, c, alpha, beta, gamma
+            Spacegroup: [valid space group symbol]
+            Atoms; {
+                Element x y z [occupancy [U_eq]]
+                Element x y z [occupancy [U_eq]]
+            }
+        }
+
+        Compound_2 {
+            ...
+        }
+
+    The parser returns a list of PoldiCompound objects with the compounds that were found
+    in the file. These are then processed by PoldiCreatePeaksFromFile to generate arguments
+    for calling PoldiCreatePeaksFromCell.
+    """
     elementSymbol = Word(alphas, min=1, max=2).setFailAction(
         lambda o, s, loc, token: raiseParseErrorException("Element symbol must be one or two characters."))
     integerNumber = Word(nums)
@@ -109,7 +135,7 @@ class PoldiCrystalFileParser(object):
         return self.compounds.parseString(stringContent)
 
 
-class PoldiLoadCrystalData(PythonAlgorithm):
+class PoldiCreatePeaksFromFile(PythonAlgorithm):
     _parser = PoldiCrystalFileParser()
 
     def category(self):
@@ -184,4 +210,4 @@ class PoldiLoadCrystalData(PythonAlgorithm):
         return compound.getName()
 
 
-AlgorithmFactory.subscribe(PoldiLoadCrystalData)
+AlgorithmFactory.subscribe(PoldiCreatePeaksFromFile)

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

@@ -57,7 +57,7 @@ set ( TEST_PY_FILES
   ExportExperimentLogTest.py
   PoldiMergeTest.py
   VesuvioResolutionTest.py
-  PoldiLoadCrystalDataTest.py
+  PoldiCreatePeaksFromFileTest.py
 )
 
 check_tests_valid ( ${CMAKE_CURRENT_SOURCE_DIR} ${TEST_PY_FILES} )

Code/Mantid/Framework/PythonInterface/test/python/plugins/algorithms/PoldiLoadCrystalDataTest.py → Code/Mantid/Framework/PythonInterface/test/python/plugins/algorithms/PoldiCreatePeaksFromFileTest.py

@@ -11,14 +11,14 @@ from mantid.simpleapi import *
 import os
 
 
-class PoldiLoadCrystalDataTest(unittest.TestCase):
+class PoldiCreatePeaksFromFileTest(unittest.TestCase):
     testname = None
 
     def __init__(self, *args):
         unittest.TestCase.__init__(self, *args)
 
     def test_Init(self):
-        assertRaisesNothing(self, AlgorithmManager.create, ("PoldiLoadCrystalData"))
+        assertRaisesNothing(self, AlgorithmManager.create, ("PoldiCreatePeaksFromFile"))
 
     def test_FileOneCompoundOneAtom(self):
         fileHelper = TemporaryFileHelper("""Silicon {
@@ -28,7 +28,7 @@ class PoldiLoadCrystalDataTest(unittest.TestCase):
                                                     Si 0 0 0 1.0 0.05
                                                 }
                                             }""")
-        ws = PoldiLoadCrystalData(fileHelper.getName(), 0.7, 10.0)
+        ws = PoldiCreatePeaksFromFile(fileHelper.getName(), 0.7, 10.0)
 
         # Check output GroupWorkspace
         self.assertEquals(ws.getNumberOfEntries(), 1)
@@ -52,7 +52,7 @@ class PoldiLoadCrystalDataTest(unittest.TestCase):
                                                     C 0 0 0 0.1 0.05
                                                 }
                                             }""")
-        ws = PoldiLoadCrystalData(fileHelper.getName(), 0.7, 10.0)
+        ws = PoldiCreatePeaksFromFile(fileHelper.getName(), 0.7, 10.0)
 
         self.assertEquals(ws.getNumberOfEntries(), 1)
         self.assertTrue(ws.contains("SiliconCarbon"))
@@ -82,7 +82,7 @@ class PoldiLoadCrystalDataTest(unittest.TestCase):
                                                     Si 0 0 0 1.0 0.05
                                                 }
                                             }""")
-        ws = PoldiLoadCrystalData(fileHelper.getName(), 0.7, 10.0)
+        ws = PoldiCreatePeaksFromFile(fileHelper.getName(), 0.7, 10.0)
 
         self.assertEquals(ws.getNumberOfEntries(), 2)
         self.assertTrue(ws.contains("SiliconCarbon"))
@@ -114,9 +114,9 @@ class PoldiLoadCrystalDataTest(unittest.TestCase):
                                                     }
                                                   }""")
 
-        self.assertRaises(RuntimeError, PoldiLoadCrystalData, *(fhLatticeMissing.getName(), 0.7, 10.0, 'ws'))
-        self.assertRaises(RuntimeError, PoldiLoadCrystalData, *(fhNoLattice.getName(), 0.7, 10.0, 'ws'))
-        self.assertRaises(RuntimeError, PoldiLoadCrystalData, *(fhInvalidLattice.getName(), 0.7, 10.0, 'ws'))
+        self.assertRaises(RuntimeError, PoldiCreatePeaksFromFile, *(fhLatticeMissing.getName(), 0.7, 10.0, 'ws'))
+        self.assertRaises(RuntimeError, PoldiCreatePeaksFromFile, *(fhNoLattice.getName(), 0.7, 10.0, 'ws'))
+        self.assertRaises(RuntimeError, PoldiCreatePeaksFromFile, *(fhInvalidLattice.getName(), 0.7, 10.0, 'ws'))
 
 
     def test_FileFaultySpaceGroupStrings(self):
@@ -135,8 +135,8 @@ class PoldiLoadCrystalDataTest(unittest.TestCase):
                                                     }
                                                   }""")
 
-        self.assertRaises(RuntimeError, PoldiLoadCrystalData, *(fhSgMissing.getName(), 0.7, 10.0, 'ws'))
-        self.assertRaises(RuntimeError, PoldiLoadCrystalData, *(fhSgInvalid.getName(), 0.7, 10.0, 'ws'))
+        self.assertRaises(RuntimeError, PoldiCreatePeaksFromFile, *(fhSgMissing.getName(), 0.7, 10.0, 'ws'))
+        self.assertRaises(RuntimeError, PoldiCreatePeaksFromFile, *(fhSgInvalid.getName(), 0.7, 10.0, 'ws'))
 
     def test_FileFaultyAtomStrings(self):
         fhAtomsMissing = TemporaryFileHelper("""Silicon {
@@ -156,9 +156,9 @@ class PoldiLoadCrystalDataTest(unittest.TestCase):
                                                     Atoms: { }
                                                   }""")
 
-        self.assertRaises(RuntimeError, PoldiLoadCrystalData, *(fhAtomsMissing.getName(), 0.7, 10.0, 'ws'))
-        self.assertRaises(RuntimeError, PoldiLoadCrystalData, *(fhAtomsNoBraces.getName(), 0.7, 10.0, 'ws'))
-        self.assertRaises(RuntimeError, PoldiLoadCrystalData, *(fhAtomsEmpty.getName(), 0.7, 10.0, 'ws'))
+        self.assertRaises(RuntimeError, PoldiCreatePeaksFromFile, *(fhAtomsMissing.getName(), 0.7, 10.0, 'ws'))
+        self.assertRaises(RuntimeError, PoldiCreatePeaksFromFile, *(fhAtomsNoBraces.getName(), 0.7, 10.0, 'ws'))
+        self.assertRaises(RuntimeError, PoldiCreatePeaksFromFile, *(fhAtomsEmpty.getName(), 0.7, 10.0, 'ws'))
 
 
     def _tablesAreEqual(self, lhs, rhs):