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fix objective from merge
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Stefan Hammer committed Mar 8, 2018
1 parent a84f278 commit e9b45cc
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion bin/design-ligandswitch.py
Original file line number Diff line number Diff line change
Expand Up @@ -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)
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