stepped_refine.sh | Codetter（こーどったー）

#!/bin/sh

##
# Use stepped refinement function of COOT from command line.
# ... This is a very simple example...
#
# Usage: ./stepped_refine.sh pdbin mtzin pdbout
#
#

pdb=$1
mtz=$2
pdbout=$3

coot --no-graphics <<eoi
(handle-read-draw-molecule-with-recentre "${pdb}" 1); imol=0
(auto-read-make-and-draw-maps "${mtz}"); imol=1(2fofc), imol=2(fofc)
(set-imol-refinement-map 1) ; set 2fofc map for refinement
(stepped-refine-protein 0 2)
(save-coordinates 0 "${pdbout}")
(coot-real-exit 0)
eoi