From 9bfc123b4387254ca18304dab1dc455b7176ecd9 Mon Sep 17 00:00:00 2001
From: Chris Maffeo <cmaffeo2@illinois.edu>
Date: Tue, 26 Mar 2019 17:13:46 -0500
Subject: [PATCH] Updated treatment of mass in PDB/PSF writer when this
information is missing
---
arbdmodel/__init__.py | 6 +++++-
1 file changed, 5 insertions(+), 1 deletion(-)
diff --git a/arbdmodel/__init__.py b/arbdmodel/__init__.py
index 8bf8f7a..92abb73 100644
--- a/arbdmodel/__init__.py
+++ b/arbdmodel/__init__.py
@@ -429,6 +429,10 @@ class PointParticle(Transformable, Child):
resid = p.resid
except:
resid = p.idx+1
+ try:
+ mass = p.mass
+ except:
+ mass = 1
try:
occ = p.occupancy
@@ -447,7 +451,7 @@ class PointParticle(Transformable, Child):
idx = p.idx+1,
type = p.type_.name[:7],
charge = p.charge,
- mass = p.mass,
+ mass = mass,
occupancy = occ,
beta = beta
)
--
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