#! /bin/sh set -e set -a # Rotation function for toxd with the model referred to in the toxd paper # (which didn't yield a MR solution). Expository only -- no attempt to # optimise the parameters (Dave Love doesn't know what he's doing...) . # The list of solutions output can be used to calculate the translation # function either with Fs using amore or with Es using tffc. # Invariant parameters: modelpdb=$CEXAM/unix/runnable/1aal mtzdata=$CEXAM/toxd/toxd FPin=FTOXD3 Rmult=0.8 BMAX=90 # in P212121 keepmap=yes # enable plotting RF map # Four runs at combinations of high and low resolution cutoffs, output in # tagged files tagged with the resolution range: for hires in 3 4.5; do for lores in 12 15; do OPDIR=$CCP4_SCR/$lores-$hires- hires=$hires lores=$lores $CEXAM/unix/runnable/RF-with-Es done; done # Plot (one of) the resulting RF maps. The parameters could doubtless # be improved and the solutions should be marked... npo mapin 12-3-data_ecalc_rotfun plot $CCP4_SCR/rf <<+ title 12 -- 3 A RF (x,y,z)==(alpha,beta,gamma) cell 360 360 360 map scale .8 grid 25 25 contrs sig 1 2 sectns 0 10 1 plot + #