From 3ab6264bbc8ccdfd22771708a775373eec2d92fc Mon Sep 17 00:00:00 2001
From: Chris Maffeo <cmaffeo2@illinois.edu>
Date: Thu, 11 Jul 2019 16:12:12 -0500
Subject: [PATCH] Added dry_run option to model.simulate
---
arbdmodel/__init__.py | 15 +++++++++------
1 file changed, 9 insertions(+), 6 deletions(-)
diff --git a/arbdmodel/__init__.py b/arbdmodel/__init__.py
index 6c272af..cabe1f9 100644
--- a/arbdmodel/__init__.py
+++ b/arbdmodel/__init__.py
@@ -727,7 +727,7 @@ 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='.', restart_file=None, replicas=1):
+ def simulate(self, output_name, output_directory='output', num_steps=100000000, timestep=None, gpu=0, output_period=1e4, arbd=None, directory='.', restart_file=None, replicas=1, dry_run = False):
assert(type(gpu) is int)
num_steps = int(num_steps)
@@ -782,11 +782,14 @@ class ArbdModel(PdbModel):
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))
- process = subprocess.Popen(cmd, stdout=subprocess.PIPE, universal_newlines=True)
- for line in process.stdout:
- sys.stdout.write(line)
- sys.stdout.flush()
+ if dry_run:
+ print("Run with: %s" % " ".join(cmd))
+ else:
+ print("Running ARBD with: %s" % " ".join(cmd))
+ process = subprocess.Popen(cmd, stdout=subprocess.PIPE, universal_newlines=True)
+ for line in process.stdout:
+ sys.stdout.write(line)
+ sys.stdout.flush()
except:
raise
--
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