# Edit this line to be your xplor data processing directory
# cd /usr/people/tutor##/exercise5
#
# Copy your data files into the 'standard' file names used by xplor
#
cp Exercise5.pdb native.pdb
cp Exercise5.cell cell.inp
cp Exercise5.fob xplor.fob
#
printf ' ********************************************************** \n'
printf ' Generate psf STRUCTURE file \n'
printf ' Generate bonds \n'
printf ' Input: native.pdb \n'
printf ' Output: generate.pdb generate.psf \n'
printf ' ********************************************************** \n'
xplor < generate.inp |tee generate.logPrep01
#
printf ' ********************************************************** \n'
printf ' initial rigid body refinement-stretch native to fit cell \n'
printf ' Input: generate.pdb generate.psf cell.inp xplor.fob \n'
printf ' Output: rigid.pdb \n'
printf ' ********************************************************** \n'
xplor < rigid.inp |tee rigid.logPrep01 
#
printf ' ********************************************************** \n'
printf ' Check  stage. Set weights - Manually edit weight.dat file \n'
printf ' Input: rigid.pdb generate.psf cell.inp xplor.fob \n'
printf ' Output: none - get weight from log file \n'
printf ' ********************************************************** \n'
xplor < check.inp |tee check.logPrep01 
#