Merge branch 'HEXRD:master' into gvec_xy_test

hexrd/constants.py

@@ -82,7 +82,8 @@
 zeros_3x1 = np.zeros((3, 1))
 zeros_6x1 = np.zeros((6, 1))
 
-# reference beam direction and eta=0 ref in LAB FRAME for standard geometry
+'''reference beam direction and
+eta=0 ref in LAB FRAME for standard geometry'''
 beam_vec = -lab_z
 eta_vec = lab_x
 
@@ -162,7 +163,9 @@
 3628800.]).astype(np.complex128)
 
 """
->> @AUTHOR:     Saransh Singh, Lawrence Livermore National Lab, [email protected]
+>> @AUTHOR:     Saransh Singh,
+                Lawrence Livermore National Lab,
+                [email protected]
 >> @DATE:       11/28/2022 SS 1.0 original
 >> @DETAILS:    constants for rodrigues FZ
 """
@@ -177,7 +180,9 @@
 )
 
 '''
->> @AUTHOR:     Saransh Singh, Lawrence Livermore National Lab, [email protected]
+>> @AUTHOR:     Saransh Singh,
+                Lawrence Livermore National Lab,
+                [email protected]
 >> @DATE:       10/28/2020 SS 1.0 original
 >> @DETAILS:    constants for sphere sectors used for IPF coloring
 '''
@@ -263,7 +268,8 @@ def set_numba_cache():
     4. The NUMBA_CACHE_DIR environment variable is not defined
 
     If all of these are true, then numba will try to write to a
-    directory where it doesn't have permission, and cause the application to
+    directory where it doesn't have permission,
+    and cause the application to
     freeze. Avoid that by setting the cache dir ourselves.
     """
 
@@ -316,8 +322,10 @@ def is_writable_file(path):
 cRestmass = 9.1093837090E-31
 
 '''
-adding another parametrization of the scattering factors. these are more recent
-and more accurate. also used in Vesta (copied from there). see:
+adding another parametrization of the
+scattering factors. these are more recent
+and more accurate. also used in Vesta
+(copied from there). see:
 
 New Analytical coherent Scattering-Factor Functions for Free Atoms and Ions
 BY D. WAASMAIER AND A. KIRFEL
@@ -638,7 +646,9 @@ def is_writable_file(path):
     'Cf': ['0']
 }
 '''
-this dictionary tabulates the small nuclear Thomson term fNT for all elements up to Z=92
+this dictionary tabulates the small
+nuclear Thomson term fNT for all
+elements up to Z=92
 '''
 fNT = {
 'H':-0.00054423,'He':-0.00054817,'Li':-0.00071131,'Be':-0.00097394,'B':-0.0012687,'C':-0.0016442,'N':-0.0019191,'O':-0.0021944,
@@ -737,8 +747,10 @@ def is_writable_file(path):
     229
 ])
 
-''' this variable encodes all the generators (including translations) for all 230 space groups
-    will be used to compute the full space group symmetry operators
+''' this variable encodes all the generators
+(including translations) for all 230 space groups
+will be used to compute the full space group symmetry
+operators
 '''
 SYM_GL = [
     "000                                     ", "100                                     ", "01cOOO0                                 ",
@@ -996,8 +1008,10 @@ def is_writable_file(path):
 }
 
 '''
-this dictionary contains the generators encoded in each letter of the generator string
-the full symmetry is generated by the repeated action of the generator matrix
+this dictionary contains the generators encoded
+in each letter of the generator string
+the full symmetry is generated by the repeated
+action of the generator matrix
 '''
 
 ''' rotational, inversions, mirrors etc. components
@@ -1100,17 +1114,21 @@ def is_writable_file(path):
 SYM_GENERATORS['Y'] = -1./4.
 SYM_GENERATORS['Z'] = -1./8.
 
-
 '''
-    @AUTHOR  Saransh Singh, Lawrence Livermore National Lab, [email protected]
+    @AUTHOR  Saransh Singh,
+    Lawrence Livermore National Lab,
+    [email protected]
     @DATE    11/23/2020 SS 1.0 original
-    @DETAIL. this list of symbols will help us to genrate the point group symmetries
-             in the cartesian space for any point group. this is needed for the
-             supergroup symmetry usd in the coloring scheme used in the package. this
-             needs to be a separate set of routines because the supergroup can be a
-             point group which is not the laue group of the crystal (e.g. m-3 --> m-3m)
-             the notation used will be the same as the one used for the space group
-             without any translations.
+    @DETAIL. this list of symbols will help us to genrate
+             the point group symmetries in the cartesian
+             space for any point group. this is needed for
+             the supergroup symmetry usd in the coloring
+             scheme used in the package. this needs to be a
+             separate set of routines because the supergroup
+             can be a point group which is not the laue group
+             of the crystal (e.g. m-3 --> m-3m) the notation
+             used will be the same as the one used for the
+             space group without any translations.
 '''
 SYM_GL_PG = {
     'c1': '1a',  # only identity rotation

hexrd/findorientations.py

@@ -88,7 +88,7 @@ def generate_orientation_fibers(cfg, eta_ome):
     pd = eta_ome.planeData
     tTh = pd.getTTh()
     bMat = pd.latVecOps['B']
-    csym = pd.getLaueGroup()
+    csym = pd.laueGroup
 
     # !!! changed recently where iHKLList are now master hklIDs
     pd_hkl_ids = eta_ome.iHKLList[seed_hkl_ids]
@@ -885,8 +885,8 @@ def find_orientations(cfg,
     logger.info("\tmean reflections per grain: %d", mean_rpg)
     logger.info("\tneighborhood size: %d", min_samples)
 
-    qbar, _ = run_cluster(
-        completeness, qfib, plane_data.getQSym(), cfg,
+    qbar, cl = run_cluster(
+        completeness, qfib, plane_data.q_sym, cfg,
         min_samples=min_samples,
         compl_thresh=compl_thresh,
         radius=cl_radius)

hexrd/instrument/detector.py

@@ -1131,14 +1131,7 @@ def make_powder_rings(
 
         # in case you want to give it tth angles directly
         if isinstance(pd, PlaneData):
-            # Okay, we have a PlaneData object
-            try:
-                pd = pd.makeNew()  # make a copy to munge
-            except TypeError:
-                # !!! have some other object here,
-                #     likely a dummy plane data object of sorts
-                raise
-
+            pd = PlaneData(None, pd)
             if delta_tth is not None:
                 pd.tThWidth = np.radians(delta_tth)
             else: