#!/bin/sh

set -e 

#  Tabulates differences between 2 or 3 sets of coordinates, 
#   against atom type and B value and residue number.
# COMPARISON OF COORDINATES - ON XYZIN1 XYZIN2  AND PROVISIONALLY XYZIN3.
#CARD 1 - TITLE
#CARD2  NSETS - NUMBER OF CORD SETS FOR COMPARISON (2 OR 3.)
#CARD 3  DELXYZ DELB FOR MONITORING

#  RMSTAB is written out - useful for SQUID
#  A temporary file called TMPOUT is written.
# Input title:
# Input number of sets ( 2 or 3):

if test ! -f $CCP4_SCR/toxd_1.pdb; then
  echo '! run refmac.exam first' 1>&2
  exit 1
fi

compar				\
  XYZIN1 $CEXAM/toxd/toxd.pdb     \
  XYZIN2 $CCP4_SCR/toxd_1.pdb     \
  RMSTAB $CCP4_SCR/toxd.rms        \
  << END-compar 
comparing TOXD  - first build, and final ccordinates.
2                                     
3.0 16                                
END-compar
#