#!/bin/sh
#
# Rfactor search to solve molecular replacement problem.
# 
# initial procedure same as tffc_procedure

set -e

if test ! -f $CCP4_SCR/toxd_cad.mtz; then
  echo "! run tffc_procedure first" 1>&2
  exit 1
fi
#
# ********************************************************************
#   Optional step 
#  run scaleit to put FP onto the same scale as one of the FCPARTs 
#  remember you will need to use resolution required for rsearch
#

scaleit \
HKLIN $CCP4_SCR/toxd_cad.mtz    \
HKLOUT $CCP4_SCR/toxd_cad_sc.mtz    \
<< END-scaleit
TITLE Scale FP to one FCPART ready for rsearch.
reso 38 2
NOWT
refine isotropic
LABI FP=FTOXD3 SIGFP=SIGFTOXD3 FPH1=FC1 SIGFPH1=SIGFTOXD3
CONV ABS 0.0001 TOLR  0.000000001 NCYC 4
END
END-scaleit

#Rfactor search
#Input mtz hkl list  of fobs fc1 ac1  fc2 ac2.....
#R factor requires Fobs scaled to fc - I run it once and get
#an output scale...
#Correlation Coeff is meant to be independent of scale..

rsearch			\
HKLIN $CCP4_SCR/toxd_cad_sc.mtz    \
MAPOUT $CCP4_SCR/toxd.map			\
SEARCHSAVE $CCP4_SCR/searchsave.tmp	\
<< END-rsearch  
title   search 
#Scale: after scaleit scale is = srq(nsymp)
SCALE FP 4.0 0
RESO   38 2             !   resolution limits; either As or 4s**2/L**2
FOLIM 10 10000000000.  !  Fobs limits
FCLIM 50              !  Fc   minimum
CORR 
BINMAP                 !  binary map output
AXIS Z Y X             
XGRID 0 20 40           !  Grid limits  - see write up
YGRID 0 1 1 
ZGRID 0 40 80 
LABI FP=FTOXD3 SIGFP=SIGFTOXD3 FC1=FC1 PC1=PHIC1 FC2=FC2 PC2=PHIC2 -
FC3=FC3 PC3=PHIC3 FC4=FC4 PC4=PHIC4
SYMM  19
end
END-rsearch
#