From e9b45cc1cbc59b26898b7b4b6e0694c153aad43e Mon Sep 17 00:00:00 2001 From: Stefan Hammer Date: Thu, 8 Mar 2018 15:01:43 +0100 Subject: [PATCH] fix objective from merge --- bin/design-ligandswitch.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/bin/design-ligandswitch.py b/bin/design-ligandswitch.py index e108ee6..dc41854 100644 --- a/bin/design-ligandswitch.py +++ b/bin/design-ligandswitch.py @@ -202,7 +202,7 @@ def ligand_objective(design, printDetails=False): print("prob_bc_ligand: {0:}\nprob_ac: {1:}\nprob_bc: {2:}\nscore: {3:}".format(prob_bc_ligand, prob_ac, prob_bc, score)) # we need to maximize the score - return 1-score + return score def G_from_Z(Z, temperature): return - ((temperature + 273.15)*1.98717)/1000.0 * math.log(Z)