Fixed some error and add 1 unit test. Refs #7847.

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

@@ -182,15 +182,28 @@ def createPeakParameterWorkspace(self, irffilename):
     def generateBraggReflections(self, hklmax):
         """ Generate Bragg reflections from (0, 0, 0) to (HKL)_max
         """
+        import math
+
         # Generate reflections
+        max_hkl_sq = hklmax[0]**2 + hklmax[1]**2 + hklmax[2]**2
+        max_m = int(math.sqrt(max_hkl_sq)) + 1
+
+        # Note: the maximum HKL is defined by (HKL)^2.  Therefore, the iteration should reach some larger integer
+        #       to avoid skipping some valid reflections
+
         hkldict = {}
-        for h in xrange(0, hklmax[0]): 
-            for k in xrange(h, hklmax[1]): 
-                for l in xrange(k, hklmax[2]): 
+        for h in xrange(0, max_m):
+            for k in xrange(h, max_m):
+                for l in xrange(k, max_m):
                     dsq = h*h + k*k + l*l 
-                    if hkldict.has_key(dsq) is False: 
-                        hkldict[dsq] = []
-                    hkldict[dsq].append([h, k, l])
+                    if dsq <= max_hkl_sq:
+                        if hkldict.has_key(dsq) is False: 
+                            hkldict[dsq] = []
+                        hkldict[dsq].append([h, k, l])
+                    # ENDIF
+                # ENDFOR (l)
+            # ENDFOR (k)
+        # ENDFOR (h)
 
         # Create table workspace
         tablews = WorkspaceFactory.createTable()

Code/Mantid/Framework/PythonInterface/test/python/plugins/algorithms/CreateLeBailFitInputTest.py

@@ -57,5 +57,55 @@ def test_LoadHKLFile(self):
 
         return
 
+    def test_genHKLList(self):
+        """ Test to load a .hkl file
+        """
+        # Set up
+        alg_test = run_algorithm("CreateLeBailFitInput", 
+                Instrument              = "POWGEN",
+                ReflectionsFile         = "",
+                MaxHKL                  = "12,12,12",
+                FullprofParameterFile   = "2011B_HR60b2.irf",
+                Bank                    = 2,
+                LatticeConstant         = 4.66,
+                GenerateBraggReflections        = True,
+                InstrumentParameterWorkspace    = "PG3_Bank2_Foo2",
+                BraggPeakParameterWorkspace     = "Arb_Peaks"
+                )
+
+        # Execute
+        self.assertTrue(alg_test.isExecuted())
+
+        # Verify some values
+        # Profile parameter workspace
+        paramws = AnalysisDataService.retrieve("PG3_Bank2_Foo2")
+
+        paramname0 = paramws.cell(0, 0)
+
+        if paramname0.lower() == "bank":
+            numrowgood = 28
+        else:
+            numrowgood = 27
+        print "Parameter name of first line = ", paramname0
+
+        self.assertEqual(numrowgood, paramws.rowCount())
+
+        paramnames = []
+        for i in xrange(numrowgood):
+            paramname = paramws.cell(i, 0)
+            paramnames.append(paramname)
+        self.assertEqual(paramnames.count("LatticeConstant"), 1)
+
+
+        # Bragg peak list
+        braggws = AnalysisDataService.retrieve("Arb_Peaks")
+        self.assertEqual(braggws.rowCount() > 20, True)
+
+        # 4. Delete the test hkl file
+        AnalysisDataService.remove("PG3_Bank2_Foo2")
+        AnalysisDataService.remove("Arb_Peaks")
+
+        return
+
 if __name__ == '__main__':
     unittest.main()