From ae042e3b06bb7f23ddf9578ee04ad289f360a13b Mon Sep 17 00:00:00 2001 From: Stefan Badelt Date: Mon, 5 Sep 2022 17:13:34 +0200 Subject: [PATCH] added epsilon to t-fast check --- drtransformer/drtransformer.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/drtransformer/drtransformer.py b/drtransformer/drtransformer.py index fc7a088b..c1cd1bd4 100755 --- a/drtransformer/drtransformer.py +++ b/drtransformer/drtransformer.py @@ -315,9 +315,9 @@ def main(): logger.info((f'--t-fast: {args.t_fast} s => {args.minh} kcal/mol barrier height ' f'and {1/args.t_fast} /s rate at k0 = {args.k0}')) - if not args.force and args.t_fast and args.t_fast * 10 > args.t_ext: + if not args.force and args.t_fast and args.t_fast * 10 > args.t_ext + 0.000001: raise SystemExit( - ('ERROR: Conflicting Settings: ' + (f'ERROR: Conflicting Settings: {args.t_fast=} {args.t_ext=} ' 'Arguments must be such that "--t-fast" * 10 > "--t-ext".\n' ' => An instant folding time must be at least 10x ' 'shorter than the time of nucleotide extension. '