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)