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lchrgall.
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lchrgall.
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#!/bin/bash -l
#=====================================================
# lchrgall. ### calculates charge files with parameters applicable to this particular ###
# ### simulation, parameters 2 & 4-7. ###
# parameters
# $1 number of vertical bins
# options: typically 50 or 100
#_____________________________________________________
chr1=${2:-'50'} # how many pages?
chr2='chrgs3.xvg' # which sim version?
chr3=${2:0:1} # number for file character
chr4='1' # which pore?
chr5='4' # 11480 or 1148(4) waters?
chr6='10' # alpha bath ions
chr7='11' # beta bath ions
case ${1} in
4A)
s ../jobs/chrgall. ${chr1} 3dchrg4A.awk ${chr2} chrg${chr3}A.xvg ${chr4} ${chr5} ${chr6} ${chr7}
;;
4H)
s ../jobs/chrgall. ${chr1} 3dchrg4H.awk ${chr2} chrg${chr3}H.xvg ${chr4} ${chr5} ${chr6} ${chr7}
;;
4N)
s ../jobs/chrgall. ${chr1} 3dchrg4N.awk ${chr2} chrg${chr3}N.xvg ${chr4} ${chr5} ${chr6} ${chr7}
;;
4P)
s ../jobs/chrgall. ${chr1} 3dchrg4P.awk ${chr2} chrg${chr3}P.xvg ${chr4} ${chr5} ${chr6} ${chr7}
;;
4W)
s ../jobs/chrgall. ${chr1} 3dchrg4W.awk ${chr2} chrg${chr3}W.xvg ${chr4} ${chr5} ${chr6} ${chr7}
;;
4R)
s ../jobs/chrgall. ${chr1} 3dchrg4R.awk ${chr2} chrg${chr3}R.xvg ${chr4} ${chr5} ${chr6} ${chr7}
;;
4T)
s ../jobs/chrgall. ${chr1} 3dchrg4T.awk ${chr2} chrg${chr3}T.xvg ${chr4} ${chr5} ${chr6} ${chr7}
;;
4Y)
s ../jobs/chrgall. ${chr1} 3dchrg4Y.awk ${chr2} chrg${chr3}Y.xvg ${chr4} ${chr5} ${chr6} ${chr7}
;;
4S)
s ../jobs/chrgall. ${chr1} 3dchrg4S.awk ${chr2} chrg${chr3}S.xvg ${chr4} ${chr5} ${chr6} ${chr7}
;;
4C)
s ../jobs/chrgall. ${chr1} 3dchrg4C.awk ${chr2} chrg${chr3}C.xvg ${chr4} ${chr5} ${chr6} ${chr7}
;;
4L)
s ../jobs/chrgall. ${chr1} 3dchrg4L.awk ${chr2} chrg${chr3}L.xvg ${chr4} ${chr5} ${chr6} ${chr7}
;;
*)
s ../jobs/chrgall. ${chr1} 3dchrg4A.awk ${chr2} chrg${chr3}A.xvg ${chr4} ${chr5} ${chr6} ${chr7}
s ../jobs/chrgall. ${chr1} 3dchrg4H.awk ${chr2} chrg${chr3}H.xvg ${chr4} ${chr5} ${chr6} ${chr7}
s ../jobs/chrgall. ${chr1} 3dchrg4N.awk ${chr2} chrg${chr3}N.xvg ${chr4} ${chr5} ${chr6} ${chr7}
s ../jobs/chrgall. ${chr1} 3dchrg4P.awk ${chr2} chrg${chr3}P.xvg ${chr4} ${chr5} ${chr6} ${chr7}
s ../jobs/chrgall. ${chr1} 3dchrg4W.awk ${chr2} chrg${chr3}W.xvg ${chr4} ${chr5} ${chr6} ${chr7}
s ../jobs/chrgall. ${chr1} 3dchrg4R.awk ${chr2} chrg${chr3}R.xvg ${chr4} ${chr5} ${chr6} ${chr7}
s ../jobs/chrgall. ${chr1} 3dchrg4T.awk ${chr2} chrg${chr3}T.xvg ${chr4} ${chr5} ${chr6} ${chr7}
s ../jobs/chrgall. ${chr1} 3dchrg4Y.awk ${chr2} chrg${chr3}Y.xvg ${chr4} ${chr5} ${chr6} ${chr7}
s ../jobs/chrgall. ${chr1} 3dchrg4S.awk ${chr2} chrg${chr3}S.xvg ${chr4} ${chr5} ${chr6} ${chr7}
s ../jobs/chrgall. ${chr1} 3dchrg4C.awk ${chr2} chrg${chr3}C.xvg ${chr4} ${chr5} ${chr6} ${chr7}
s ../jobs/chrgall. ${chr1} 3dchrg4L.awk ${chr2} chrg${chr3}L.xvg ${chr4} ${chr5} ${chr6} ${chr7}
esac