From 410a5428835cab63099bdc988576f6a79f4a8ef4 Mon Sep 17 00:00:00 2001 From: Aditya Wibawa Sakti Date: Wed, 14 Aug 2024 22:43:57 +0900 Subject: [PATCH] update features for ORCA6 --- lib/cmmde_orca.py | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/lib/cmmde_orca.py b/lib/cmmde_orca.py index 98c76f1..e9f04a3 100644 --- a/lib/cmmde_orca.py +++ b/lib/cmmde_orca.py @@ -177,9 +177,10 @@ end # print(' RMSDMETRIC EIGENVALUE',file=f) #else: # print(' RMSDMETRIC RMSD',file=f) - print(' MAXENTROPY {}'.format(max_entropy),file=f) - print(' CONFTEMP {}'.format(conf_temp),file=f) - print(' MINDELS {}'.format(min_delta_S),file=f) + if max_entropy == 'True': + print(' MAXENTROPY {}'.format(max_entropy),file=f) + print(' CONFTEMP {}'.format(conf_temp),file=f) + print(' MINDELS {}'.format(min_delta_S),file=f) print(' CONFDEGEN {}'.format(conf_degen),file=f) print(' FREEHETEROATOMS {}'.format(free_heteroatoms),file=f) print(' FREENONHATOMS {}'.format(free_nonh_atoms),file=f)