ENH: added --save_res flag to pxrd_calculator to compare matadors rep…

…resentation of the structure with the input cif

scripts/pxrd_calculator

@@ -78,6 +78,11 @@ def compute_pxrd(**kwargs):
         for doc in strucs:
             doc.pxrd.save_peaks(doc.root_source + '_pxrd_peaks.dat')
 
+    if kwargs.get('save_res'):
+        from matador.export import doc2res
+        for doc in strucs:
+            doc2res(doc, doc.root_source + '.res', info=False)
+
 
 if __name__ == '__main__':
     parser = argparse.ArgumentParser(
@@ -91,6 +96,8 @@ if __name__ == '__main__':
     parser.add_argument('--savefig', type=str, help='save a plot to this file, e.g. "pxrd.pdf"')
     parser.add_argument('-t', '--two_theta_range', nargs=2, type=float)
     parser.add_argument('--spg_labels', action='store_true', help='label with spacegroup-formula instead of filename')
+    parser.add_argument('--save_res', action='store_true',
+                        help='save a res file with a closer interpretation of the structure used')
     parser.add_argument('--save_patterns', action='store_true', help='save a .dat file with the xy pattern for each structure')
     parser.add_argument('--save_peaks', action='store_true', help='save a .txt file per structure with a list of peaks')
     parser.add_argument('--rugplot', action='store_true')