Version 3.3.3

functions_scattering.py
 - Added function scattering_factors
 - changed 'neutron magnetic' to point to 'neutron polarised', same for 'x-ray magnetic'

Author: DanPorter

.github/workflows/pypi-publish.yml

@@ -16,7 +16,7 @@ jobs:
         run: pipx run build
 
       - name: Upload sdist and wheel as artifacts
-        uses: actions/upload-artifact@v3
+        uses: actions/upload-artifact@v4
         with:
           name: dist
           path: dist
@@ -35,7 +35,7 @@ jobs:
 
     steps:
       # download sdist and wheel from dist job
-      - uses: actions/download-artifact@v3
+      - uses: actions/download-artifact@v4
 
       # publish to PyPI using trusted publishing
       - name: Publish to PyPI

Dans_Diffraction/classes_scattering.py

@@ -480,22 +480,14 @@ def structure_factor(self, hkl=None, scattering_type=None, int_hkl=True, **kwarg
                         print(' Starting %2.0f/%2.0f: %d:%d' % (n + 1, n_arrays, ls, ls + len(_q)))
                     qmag = fg.mag(_q)      # q magnitude
                     # Scattering factors
-                    if scattering_type in fs.SCATTERING_TYPES['neutron']:
-                        if self._use_sears_scattering_lengths:
-                            ff = fc.neutron_scattering_length(atom_type, 'Sears')
-                        else:
-                            # ff = fc.atom_properties(atom_type, 'Coh_b')
-                            ff = fc.neutron_scattering_length(atom_type)
-                    elif scattering_type in fs.SCATTERING_TYPES['electron']:
-                        ff = fc.electron_scattering_factor(atom_type, qmag)
-                    elif scattering_type in fs.SCATTERING_TYPES['xray fast']:
-                        ff = fc.atom_properties(atom_type, 'Z')
-                    elif scattering_type in fs.SCATTERING_TYPES['xray dispersion']:
-                        ff = fc.xray_scattering_factor_resonant(atom_type, qmag, enval)
-                    elif self._use_waaskirf_scattering_factor:
-                        ff = fc.xray_scattering_factor_WaasKirf(atom_type, qmag)
-                    else:
-                        ff = fc.xray_scattering_factor(atom_type, qmag)
+                    ff = fs.scattering_factors(
+                        scattering_type=scattering_type,
+                        atom_type=atom_type,
+                        qmag=qmag,
+                        enval=enval,
+                        use_sears=self._use_sears_scattering_lengths,
+                        use_wasskirf=self._use_waaskirf_scattering_factor
+                    )
 
                     # Get Debye-Waller factor
                     if self._use_isotropic_thermal_factor:
@@ -2260,7 +2252,7 @@ def print_symmetric_reflections(self, HKL):
             outstr+= '(%5.3g,%5.3g,%5.3g)\n' % (symHKL[n,0],symHKL[n,1],symHKL[n,2])
         return outstr
 
-    def print_atomic_contributions(self,HKL):
+    def print_atomic_contributions(self, HKL):
         """
         Prints the atomic contributions to the structure factor
         """
@@ -2308,7 +2300,7 @@ def print_atomic_contributions(self,HKL):
             outstr+= '(%2.0f,%2.0f,%2.0f) %9.2f    %s\n' % (HKL[n,0],HKL[n,1],HKL[n,2],I[n],ss)
         return outstr
 
-    def print_symmetry_contributions(self,HKL):
+    def print_symmetry_contributions(self, HKL):
         """
         Prints the symmetry contributions to the structure factor for each atomic site
         """
@@ -2404,7 +2396,7 @@ def orientation_reflections(self, energy_kev, hkl_1=None):
         hkl_2_options = (abs(angles - angles[idx]) < 1.) * (abs(tth_2 - tth_2[idx]) < 1.)
         return hkl_1, hkl_2, next_refs[hkl_2_options]
 
-    def find_close_reflections(self,HKL,energy_kev=None,max_twotheta=2,max_angle=10):
+    def find_close_reflections(self, HKL, energy_kev=None, max_twotheta=2, max_angle=10):
         """
         Find and print list of reflections close to the given one
         """

Dans_Diffraction/functions_scattering.py

@@ -241,7 +241,7 @@ def sf_magnetic_neutron(q, r, moment, magnetic_formfactor=None, occ=None,  debye
         # sf[n] = np.dot(sfm, incident_polarisation_vector)
         # sf[n] = np.dot(sfm, sfm)  # maximum possible
         # average polarisation
-        sf[n] = (np.dot(sfm, [1, 0, 0]) + np.dot(sfm, [0, 1, 0]) + np.dot(sfm, [0, 0, 1])) / 3
+        # sf[n] = (np.dot(sfm, [1, 0, 0]) + np.dot(sfm, [0, 1, 0]) + np.dot(sfm, [0, 0, 1])) / 3
     return sf
 
 
@@ -818,16 +818,16 @@ def get_scattering_function(scattering_type):
     if scattering_type in SCATTERING_TYPES['electron']:
         return sf_atom
     if scattering_type in SCATTERING_TYPES['xray magnetic']:
-        return sf_magnetic_xray
+        return sf_magnetic_xray_polarised
     if scattering_type in SCATTERING_TYPES['neutron magnetic']:
-        return sf_magnetic_neutron
+        return sf_magnetic_neutron_polarised
     if scattering_type in SCATTERING_TYPES['neutron polarised']:
         return sf_magnetic_neutron_polarised
     if scattering_type in SCATTERING_TYPES['xray polarised']:
         return sf_magnetic_xray_polarised
     if scattering_type in SCATTERING_TYPES['xray resonant']:
         return sf_magnetic_xray_resonant
-    raise(Exception('Scattering name %s not recognised' % scattering_type))
+    raise Exception('Scattering name %s not recognised' % scattering_type)
 
 
 def options(occ=None, debyewaller=None, scattering_factor=None,
@@ -853,10 +853,39 @@ def options(occ=None, debyewaller=None, scattering_factor=None,
     return locals()
 
 
+def scattering_factors(scattering_type, atom_type, qmag, enval,
+                       use_sears=False, use_wasskirf=False):
+    """
+    Return an array of scattering factors based on the radiation
+    :param scattering_type: str radiation, see "get_scattering_function()"
+    :param atom_type: [nx1] str array of element symbols
+    :param qmag: [mx1] or None, float array of wavevector magnitudes for reflections
+    :param enval: [ox1] or None, float array of energies in keV
+    :param use_sears: if True, use neutron scattering lengths from ITC Vol. C, By V. F. Sears
+    :param use_wasskirf: if True, use x-ray scattering factors from Waasmaier and Kirfel
+    :return: [nxmxo] array of scattering factors
+    """
+    if scattering_type in SCATTERING_TYPES['neutron']:
+        if use_sears:
+            return fc.neutron_scattering_length(atom_type, 'Sears')
+        else:
+            return fc.neutron_scattering_length(atom_type)
+    elif scattering_type in SCATTERING_TYPES['electron']:
+        return fc.electron_scattering_factor(atom_type, qmag)
+    elif scattering_type in SCATTERING_TYPES['xray fast']:
+        return fc.atom_properties(atom_type, 'Z')
+    elif scattering_type in SCATTERING_TYPES['xray dispersion']:
+        return fc.xray_scattering_factor_resonant(atom_type, qmag, enval)
+    elif use_wasskirf:
+        return fc.xray_scattering_factor_WaasKirf(atom_type, qmag)
+    else:
+        return fc.xray_scattering_factor(atom_type, qmag)
+
+
 def autostructurefactor(scattering_type, q, r, *args, **kwargs):
     """
     Choose a scattering type can calcuate the structure factor
-    :param scattering_type:
+    :param scattering_type: str radiation, see "get_scattering_function()"
     :param q: array [n,3] reflection positions in A^-1
     :param r: array [m,3] atomic positions in A
     :param args: additional arguments to pass to choosen scattering function

tests/test_structure_factors.py

@@ -94,4 +94,4 @@ def test_magnetic_mno():
         scattering_type='neutron polarised',
         polarisation_vector=[1, 0, 0]
     )
-    assert xtl.Scatter.intensity([1, 1, 1]) > 0.1, 'missing polarised neutron intensity'
+    assert abs(xtl.Scatter.intensity([1, 1, 1]) - 4332.39) < 0.01, 'incorrect polarised neutron intensity'