From a07d51b5e3756d19bc2f033da3974a8e2039af10 Mon Sep 17 00:00:00 2001 From: Deepak Date: Mon, 17 Jan 2022 01:31:36 -0600 Subject: [PATCH] Adds normaliser --- pdme/util/normal_form.py | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/pdme/util/normal_form.py b/pdme/util/normal_form.py index c858dd2..fdf29c8 100644 --- a/pdme/util/normal_form.py +++ b/pdme/util/normal_form.py @@ -1,11 +1,13 @@ import numpy import operator +import logging # flips px, py, pz SIGN_ARRAY_7 = numpy.array((-1, -1, -1, 1, 1, 1, 1)) SIGN_ARRAY_4 = numpy.array((-1, 1, 1, 1)) + def flip_chunk_to_positive_px(pt: numpy.ndarray) -> numpy.ndarray: if pt[0] > 0: return pt @@ -15,6 +17,9 @@ def flip_chunk_to_positive_px(pt: numpy.ndarray) -> numpy.ndarray: return SIGN_ARRAY_7 * pt elif len(pt) == 4: return SIGN_ARRAY_4 * pt + else: + logging.warning(f"Could not normalise pt: {pt}. Returning as is...") + return pt def normalise_point_list(pts: numpy.ndarray, pt_length) -> numpy.ndarray: