From effb806a494202ecebb75f31b3ae69d863670450 Mon Sep 17 00:00:00 2001
From: "Kurt A. O'Hearn" <ohearnk@msu.edu>
Date: Wed, 29 Jul 2020 13:21:33 -0400
Subject: [PATCH] Tools: merge updated parse_results command with support for
different run types.
---
tools/run_sim.py | 16 +++++++++++++++-
1 file changed, 15 insertions(+), 1 deletion(-)
diff --git a/tools/run_sim.py b/tools/run_sim.py
index 09e8c389..2e8f3020 100644
--- a/tools/run_sim.py
+++ b/tools/run_sim.py
@@ -1129,7 +1129,6 @@ if __name__ == '__main__':
'total_time', 'step_time', 'comm', 'neighbors', 'init',
'bonded', 'nonbonded', 'cm', 's_iters']
body_fmt_str = '{:15} {:5} {:5} {:5} {:5} {:5} {:5} {:10.3f} {:10.3f} {:10.3f} {:10.3f} {:10.3f} {:10.3f} {:10.3f} {:10.3f} {:10.3f}\n'
- pass
if args.binary:
binary = args.binary[0]
@@ -1141,14 +1140,29 @@ if __name__ == '__main__':
_, control_params_dict = setup_defaults(base_dir)
# overwrite default control file parameter values if supplied via command line args
+ geo_format = None
if args.params:
for param in args.params:
if param[0] in control_params_dict:
control_params_dict[param[0]] = param[1].split(',')
+ if param[0] == 'geo_format':
+ geo_format = param[1].split(',')
else:
print("[ERROR] Invalid parameter {0}. Terminating...".format(param[0]))
exit(-1)
+ geo_base, geo_ext = path.splitext(args.geo_file[0])
+
+ if not geo_format:
+ # infer geometry file format by file extension
+ if geo_ext.lower() == '.pdb':
+ geo_format = ['1']
+ elif geo_ext.lower() == '.geo':
+ geo_format = ['0']
+ else:
+ print("[ERROR] unrecognized geometry format {0}. Terminating...".format(geo_ext))
+ exit(-1)
+
if args.out_file:
result_file = args.out_file[0]
else:
--
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