[phenixbb] Very very small Phaser Bug

[James Fraser]

This is a fairly trivial bug, but I thought I'd report it anyway (I'm
not sure whether the problem is with the phenix.automr (rc6 build) or
with all phaser implementations (the one included is: 2.1.1 so I've
emailed both lists):

when running phaser in data that was scaled in P 31 2 1, I used
phenix.automr to automate MR searches in all spacegroups that are
indistinguishable by systematic absences with:

phenix.automr template.pdb final_P3121.sca RMS=1 mass=17000
rebuild_after_mr=False copies=1 use_all_plausible_sg=True

The program correctly finds the solution in P3221 with a log
likelihood gain of 1000 vs 20 for P3121, everything is fine in the
outputted PDB CRYST1 line and MTZ; however the log file annoyingly
mentions the spacegroup for the last time with "Final space group:P 31
2 1" even though elsewhere in the log file it correctly lists
"SpaceGroup of Solution:  P 32 2 1".  I've excerpted the log file
below.  If this is the intended behaviour and not a bug, then I
apologize but find it quite counterintuitive.

Just a small bug, haven't seen if this behaviour occurs in other
systematic absence-equivalent space groups.

Best,

jf

**BEGIN LOG

   SpaceGroup of Solution:  P 32 2 1

   SINGLE solution

   Solution written to PDB file:  /Users/jfraser/data/AutoMR_run_7_/MR.1.pd
b
   Solution written to MTZ file:  /Users/jfraser/data/AutoMR_run_7_/MR.1.mt
z
   Solution log-likelihood gain:  1056.73
   Solution annotation (history):  RFZ=11.9 TFZ=27.5 PAK=0 LLG=850 LLG=1057



AUTOMR RUN: 7

Files in directory : AutoMR_run_7_



CRITERIA FOR PHASER MR RUN:
selection_criteria_rot : Percent_of_best
selection_criteria_rot_value : 75
use_all_plausible_sg : Yes
overlap_allowed :

List of space groups tested:
['P 3 2 1', 'P 31 2 1', 'P 32 2 1']

Final space group:P 31 2 1

CURRENT ENSEMBLES:

ENSEMBLE ID: ensemble_1
FILE: template.pdb  RMS = 1.0
ENSEMBLES USED IN SEARCH: ensemble_1

**************** SOLUTION MR *******

 Log likelihood gain for solution MR: 1056.7344
 Output PDB files for solution MR: MR.1.pdb
 Output MTZ files for solution MR: MR.1.mtz

**END LOG


-- 
James Fraser
jamesfraser at berkeley.edu
Alber Lab
356 Stanley Hall, QB3
UC Berkeley
Berkeley, CA 94720
http://ucxray.berkeley.edu/~jfraser/