diff --git a/foyer/xml_writer.py b/foyer/xml_writer.py index 6f97f920..17cbe6cc 100644 --- a/foyer/xml_writer.py +++ b/foyer/xml_writer.py @@ -4,6 +4,7 @@ from lxml import etree as ET from foyer.smarts_graph import SMARTSGraph import networkx as nx +import warnings import numpy as np @@ -147,6 +148,9 @@ def _update_defs(atomtypes, nonbonded, forcefield): for extra in extra_types: for i, definition in enumerate(def_list): if extra in definition: + warnings.warn('Removing undefined atom type `{}`' + ' from SMARTS string `{}`'.format( + extra, definition)) extra_edit = '%' + extra extra_index = definition.find(extra_edit) if definition[extra_index-1] == ';':