Fix issues with multiple texture models

This fixes a few issues with multiple texture models. Now, you
can have some materials with texture modeling and some without
texture modeling. You also no longer have to refine harmonic
coefficients for all texture models (you can disable some).

This also sanitizes the material name so that materials may contain
a `-` in them without causing errors in lmfit.

Signed-off-by: Patrick Avery <[email protected]>

Author: psavery

hexrd/powder/wppf/WPPF.py

@@ -2023,7 +2023,7 @@ def computespectrum_2D(self):
             simulated_2d = np.empty([nspec, x.shape[0]])
             azimuth_texture_factor = {}
             for iph, p in enumerate(self.phases):
-                if p in self.texture_model:
+                if self.texture_model.get(p) is not None:
                     self.texture_model[p].calc_pf_rings(
                         self.params,
                         eta_min=self.eta_min,
@@ -2112,15 +2112,20 @@ def Refine(self):
             print("Nothing to refine...")
 
     def RefineTexture(self):
+        final_result = None
         for name, model in self.texture_model.items():
             if model is None:
                 continue
 
             print(f'Refining texture parameters for "{name}"')
             results = model.calculate_harmonic_coefficients(self.params)
+            if results is None:
+                print(f'No "{name}" parameters marked as "vary". Skipping...')
+
+            final_result = results if results is not None else final_result
 
         # Set the results to the final one
-        self.res = results
+        self.res = final_result
 
         self.computespectrum()
         self.niter += 1
@@ -2156,7 +2161,7 @@ def any_texture_params_varied(self):
     @property
     def texture_models_have_pfdata(self):
         for model in self.texture_model.values():
-            if not model.pfdata:
+            if model is not None and not model.pfdata:
                 return False
 
         return True
@@ -2419,6 +2424,9 @@ def compute_texture_data(
             if model is None:
                 continue
 
+            # Sanitize the name
+            mat_key = mat_key.replace('-', '_')
+
             pfdata = {}
             for ii, nnz in enumerate(results[3]):
                 eta = self.eta_min + (nnz + 1) * np.radians(azimuthal_interval)

hexrd/powder/wppf/texture.py

@@ -1554,6 +1554,10 @@ def calculate_harmonic_coefficients(self, params, hkls=None):
         for name in self.parameter_names:
             harmonic_params[name] = copy.deepcopy(params[name])
 
+        if not any(param.vary for param in harmonic_params.values()):
+            # No parameters are marked as vary. Return early.
+            return None
+
         self.sph_c = {}
         self.sph_s = {}