Commit 30cac992 authored by peastman's avatar peastman
Browse files

Don't mark Drude particles as deuterium

parent 12f17a6c
...@@ -6,7 +6,7 @@ Simbios, the NIH National Center for Physics-Based Simulation of ...@@ -6,7 +6,7 @@ Simbios, the NIH National Center for Physics-Based Simulation of
Biological Structures at Stanford, funded under the NIH Roadmap for Biological Structures at Stanford, funded under the NIH Roadmap for
Medical Research, grant U54 GM072970. See https://simtk.org. Medical Research, grant U54 GM072970. See https://simtk.org.
Portions copyright (c) 2012-2018 Stanford University and the Authors. Portions copyright (c) 2012-2020 Stanford University and the Authors.
Authors: Peter Eastman Authors: Peter Eastman
Contributors: Contributors:
...@@ -139,8 +139,10 @@ class PDBFile(object): ...@@ -139,8 +139,10 @@ class PDBFile(object):
element = elem.potassium element = elem.potassium
elif upper.startswith('ZN'): elif upper.startswith('ZN'):
element = elem.zinc element = elem.zinc
elif( len( residue ) == 1 and upper.startswith('CA') ): elif len(residue) == 1 and upper.startswith('CA'):
element = elem.calcium element = elem.calcium
elif upper.startswith('D') and any(a.name == atomName[1:] for a in residue.iter_atoms()):
pass # A Drude particle
else: else:
try: try:
element = elem.get_by_symbol(upper[0]) element = elem.get_by_symbol(upper[0])
......
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