Merge branch 'bugfix-ndtsf_error' into 'develop'

Bugfix ndtsf error

See merge request !53

CHANGELOG

 version 1.4.0
 --------------
 * FIXED issue #49 Some LAMMPS files could not be converted
+* FIXED issue #48 There was an error in NDTSF analysis
 * FIXED issue #47 GUI converter did not close
 * CHANGED (internal) Docker build has been changed
 * CHANGED (internal) macOS build has been changed

Src/Framework/Jobs/NeutronDynamicTotalStructureFactor.py

@@ -210,9 +210,12 @@ class NeutronDynamicTotalStructureFactor(IJob):
             
             self._outputData["f(q,t)_coh_weighted_%s%s" % pair][:] = self._outputData["f(q,t)_coh_%s%s" % pair][:] * numpy.sqrt(ci*cj) * bi * bj
             self._outputData["s(q,f)_coh_weighted_%s%s" % pair][:] = self._outputData["s(q,f)_coh_%s%s" % pair][:] * numpy.sqrt(ci*cj) * bi * bj
-
-            self._outputData["f(q,t)_coh_total"][:] += self._outputData["f(q,t)_coh_weighted_%s%s" % pair][:]
-            self._outputData["s(q,f)_coh_total"][:] += self._outputData["s(q,f)_coh_weighted_%s%s" % pair][:]
+            if pair[0] == pair[1]: # Add a factor 2 if the two elements are different
+                self._outputData["f(q,t)_coh_total"][:] += self._outputData["f(q,t)_coh_weighted_%s%s" % pair][:]
+                self._outputData["s(q,f)_coh_total"][:] += self._outputData["s(q,f)_coh_weighted_%s%s" % pair][:]
+            else:
+                self._outputData["f(q,t)_coh_total"][:] += 2*self._outputData["f(q,t)_coh_weighted_%s%s" % pair][:]
+                self._outputData["s(q,f)_coh_total"][:] += 2*self._outputData["s(q,f)_coh_weighted_%s%s" % pair][:]
         
         # Compute incoherent functions and structure factor
         for element, ni in nAtomsPerElement.items():