From 11161c71d0e2ee19251166dcff9ae350b86d1c97 Mon Sep 17 00:00:00 2001
From: Chris Maffeo <cmaffeo2@illinois.edu>
Date: Fri, 6 Dec 2019 17:12:06 -0600
Subject: [PATCH] mrdna script now recognizes list files for model creation
---
bin/mrdna | 2 ++
1 file changed, 2 insertions(+)
diff --git a/bin/mrdna b/bin/mrdna
index 852f39b..4e603d7 100755
--- a/bin/mrdna
+++ b/bin/mrdna
@@ -100,6 +100,8 @@ def main():
from mrdna.readers import read_vhelix as read_model
elif extension == '.pdb':
from mrdna.readers import read_atomic_pdb as read_model
+ elif extension == '.dat' or extension == '.txt':
+ from mrdna.readers import read_list as read_model
else:
raise Exception("Unrecognized input file '{}'".format(infile))
model = read_model( str(infile), debye_length=args.debye_length, temperature=args.temperature )
--
GitLab