#! /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
+
#