From e13731db3c8bbbe698906cc7dd7a5ee126030498 Mon Sep 17 00:00:00 2001
From: Chris Maffeo <cmaffeo2@illinois.edu>
Date: Wed, 17 Oct 2018 11:26:56 -0500
Subject: [PATCH] Began to add support for replicas
---
mrdna/model/arbdmodel.py | 8 ++++++--
1 file changed, 6 insertions(+), 2 deletions(-)
diff --git a/mrdna/model/arbdmodel.py b/mrdna/model/arbdmodel.py
index cb85a16..f10babe 100644
--- a/mrdna/model/arbdmodel.py
+++ b/mrdna/model/arbdmodel.py
@@ -684,7 +684,7 @@ class ArbdModel(PdbModel):
if typeA != typeB:
self.nbSchemes.append( (nbScheme, typeB, typeA) )
- def simulate(self, output_name, output_directory='output', num_steps=100000000, timestep=None, gpu=0, output_period=1e4, arbd=None, directory='.'):
+ def simulate(self, output_name, output_directory='output', num_steps=100000000, timestep=None, gpu=0, output_period=1e4, arbd=None, directory='.', replicas=1):
assert(type(gpu) is int)
num_steps = int(num_steps)
@@ -732,7 +732,11 @@ class ArbdModel(PdbModel):
os.sync()
## http://stackoverflow.com/questions/18421757/live-output-from-subprocess-command
- cmd = (arbd, '-g', "%d" % gpu, "%s.bd" % output_name, "%s/%s" % (output_directory, output_name))
+
+ cmd = [arbd, '-g', "%d" % gpu]
+ if replicas > 1:
+ cmd = cmd + ['-r',replicas]
+ cmd = cmd + ["%s.bd" % output_name, "%s/%s" % (output_directory, output_name)]
cmd = tuple(str(x) for x in cmd)
print("Running ARBD with: %s" % " ".join(cmd))
--
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