Turing off Auto-Modify initial isotropic ADP
I'm trying to do an Fcalc with "main.number_of_macro_cycles=0 main.bulk_solvent_and_scale=false export_final_f_model=mtz ", but the b-factors get randomized before the 0th cycle of refinement (see excerpt from log below). Is there anyway to turn this off? Thanks, jf <<LOG FILE>> ----------Auto-Modify initial isotropic ADP---------- Randomizing |-ADP statistics (Wilson B = -4.823)------------------------------------------| .... -- James Fraser [email protected] Alber Lab 356 Stanley Hall, QB3 UC Berkeley Berkeley, CA 94720 http://ucxray.berkeley.edu/~jfraser/
Hi James, yes you can turn it off: adp.iso.automatic_randomization_if_all_equal=false I will fix it for the case of zero macro-cycles. The fix will be available in the next PHENIX and CCI Apps. Pavel. James Fraser wrote:
I'm trying to do an Fcalc with "main.number_of_macro_cycles=0 main.bulk_solvent_and_scale=false export_final_f_model=mtz ", but the b-factors get randomized before the 0th cycle of refinement (see excerpt from log below).
Is there anyway to turn this off?
Thanks,
jf
<<LOG FILE>> ----------Auto-Modify initial isotropic ADP----------
Randomizing |-ADP statistics (Wilson B = -4.823)------------------------------------------| ....
participants (2)
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James Fraser
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Pavel Afonine