From 4cce384017612e3383670407e4032e6d98fa6dee Mon Sep 17 00:00:00 2001
From: FAGES Timothee <timothee.fages@univ-lorraine.fr>
Date: Fri, 3 May 2024 17:35:37 +0000
Subject: [PATCH] Replace add_and_write_mechanism.py
---
TIRAMISU/add_and_write_mechanism.py | 1 +
1 file changed, 1 insertion(+)
diff --git a/TIRAMISU/add_and_write_mechanism.py b/TIRAMISU/add_and_write_mechanism.py
index ce4f817..a1e7adb 100644
--- a/TIRAMISU/add_and_write_mechanism.py
+++ b/TIRAMISU/add_and_write_mechanism.py
@@ -496,6 +496,7 @@ def merging(outp, md_core, md_to_translate, max_len_name, model_core, model_to_t
for species in to_add[1] :
if species[0] not in spe_list :
spe_list.append(species[0])
+ trans=model2.trans[species[0]]
out.write(f'{trans.species:<20}{trans.geo:>10.0f}{trans.lj_p:>10.3f}{trans.lj_cd:>10.3f}{trans.dp:>10.3f}{trans.p:>10.3f}{trans.rr:>10.3f}\n'.upper())
elif model2 !='' :
out.write(f'{"!"*80}\n!!!!!{" "*70}!!!!!\n!!!!!{md2+" TRANSPORT":^70}!!!!!\n!!!!!{" "*70}!!!!!\n{"!"*80}\n'.upper())
--
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