From 5898d9136c880e2b682d5bd2c0ef3cd0f74202fe Mon Sep 17 00:00:00 2001 From: ramanishsingh Date: Sat, 21 Sep 2024 00:29:58 -0500 Subject: [PATCH] update MWs in analysis --- reproducibility_project/src/engines/mcccs/project.py | 12 +++++++++++- 1 file changed, 11 insertions(+), 1 deletion(-) diff --git a/reproducibility_project/src/engines/mcccs/project.py b/reproducibility_project/src/engines/mcccs/project.py index 009cd3fe..4855ed63 100644 --- a/reproducibility_project/src/engines/mcccs/project.py +++ b/reproducibility_project/src/engines/mcccs/project.py @@ -287,7 +287,17 @@ def sanitize_npt_log(step, job): """Sanitize the output logs for NPT simulations.""" import numpy as np - mw = job.sp.mass + masses = { + "methaneUA": 16.043, + "pentaneUA-flexible_bonds": 72.151, + "pentaneUA-constrain_bonds": 72.151, + "benzeneUA": 78.114, + "waterSPCE": 18.015324, + "ethanolAA": 46.068672, + } + + mw = masses[job.sp.molecule] + print("sanitizing for", job, "molecule =", job.sp.molecule, "mw=", mw) temp = job.sp.temperature files = sorted(glob("fort*12*{}*".format(step))) arrays = []