#!/bin/csh
#
# Use this script to overlay multiple molecular coordinates in a parallel 
# computation, and view the result with PyMOL
# 
# Michael L. Love
# Sat Feb 16 16:04:14 EST 2002
# 
# 

#setenv number_of_processors 4
# Set working directory and script name
setenv my_cwd /Users/love/work/szebenyi_cyclase/multi-cryst/lsqkab 
setenv my_cur_doc lsqkab.com
source /usr/local/ccp4/include/ccp4.setup

# Do parallel
switch ( $1 )
	case ""
		lamexec n1 csh $my_cwd/$my_cur_doc job01a &
		lamexec n1 csh $my_cwd/$my_cur_doc job02a &
		lamexec n0 csh $my_cwd/$my_cur_doc job03a &
		lamexec n0 csh $my_cwd/$my_cur_doc job04a &
		wait
		lamexec n1 csh $my_cwd/$my_cur_doc job05a &
		lamexec n1 csh $my_cwd/$my_cur_doc job06a &
		lamexec n0 csh $my_cwd/$my_cur_doc job07a &
		lamexec n0 csh $my_cwd/$my_cur_doc job08a &
		wait
		lamexec n1 csh $my_cwd/$my_cur_doc job01b &
		lamexec n1 csh $my_cwd/$my_cur_doc job02b &
		lamexec n0 csh $my_cwd/$my_cur_doc job03b &
		lamexec n0 csh $my_cwd/$my_cur_doc job04b &
		wait
		lamexec n1 csh $my_cwd/$my_cur_doc job05b &
		lamexec n1 csh $my_cwd/$my_cur_doc job06b &
		lamexec n0 csh $my_cwd/$my_cur_doc job07b &
		lamexec n0 csh $my_cwd/$my_cur_doc job08b &
		wait
		lamexec n0 csh $my_cwd/$my_cur_doc job0aa &
		lamexec n0 csh $my_cwd/$my_cur_doc job0ab &
		wait
		breaksw
 	default:
		goto $1
endsw
pymol *.pdb ../../../pymol/pybuild3.pdb
exit

job01a:
lsqkab lsqop out1a.pdb refrcd ../../../pymol/pybuild3.pdb \
workcd ../../pymol/Nacid2_modA.pdb <<END-lsqkab>log1a.out
OUTP RMS XYZ
TITL   ttttt
FIT WRES ALL 1 TO 247 CHAIN A
MATCH 1001 TO 1247
END
END-lsqkab

#
#
exit
#
#

job02a:
lsqkab lsqop out2a.pdb refrcd ../../../pymol/pybuild3.pdb \
workcd ../../pymol/Nacid2_modB.pdb <<END-lsqkab>log2a.out
OUTP RMS XYZ
TITL   ttttt
FIT WRES ALL 1 TO 247 CHAIN A
MATCH 1001 TO 1247
END
END-lsqkab

#
#
exit
#
#

job03a:
lsqkab lsqop out3a.pdb refrcd ../../../pymol/pybuild3.pdb \
workcd ../../pymol/Nacid2_modC_min.pdb <<END-lsqkab>log3a.out
OUTP RMS XYZ
TITL   ttttt
FIT WRES ALL 1 TO 247 CHAIN A
MATCH 1001 TO 1247
END
END-lsqkab

#
#
exit
#
#

job04a:
lsqkab lsqop out4a.pdb refrcd ../../../pymol/pybuild3.pdb \
workcd ../../pymol/cycE_modC_min.pdb <<END-lsqkab>log4a.out
OUTP RMS XYZ
TITL   ttttt
FIT WRES ALL 1 TO 247 CHAIN A
MATCH 1001 TO 1247
END
END-lsqkab

#
#
exit
#
#

job05a:
lsqkab lsqop out5a.pdb refrcd ../../../pymol/pybuild3.pdb \
workcd ../../pymol/ngd_modM_min2.pdb <<END-lsqkab>log5a.out
OUTP RMS XYZ
TITL   ttttt
FIT WRES ALL 1 TO 247 CHAIN A
MATCH 1001 TO 1247
END
END-lsqkab

#
#
exit
#
#

job06a:
lsqkab lsqop out6a.pdb refrcd ../../../pymol/pybuild3.pdb \
workcd ../../pymol/ngd_modN_min2.pdb <<END-lsqkab>log6a.out
OUTP RMS XYZ
TITL   ttttt
FIT WRES ALL 1 TO 247 CHAIN A
MATCH 1001 TO 1247
END
END-lsqkab

#
#
exit
#
#

job07a:
lsqkab lsqop out7a.pdb refrcd ../../../pymol/pybuild3.pdb \
workcd ../../pymol/ngd_modO_min.pdb <<END-lsqkab>log7a.out
OUTP RMS XYZ
TITL   ttttt
FIT WRES ALL 1 TO 247 CHAIN A
MATCH 1001 TO 1247
END
END-lsqkab

#
#
exit
#
#

job08a:
lsqkab lsqop out8a.pdb refrcd ../../../pymol/pybuild3.pdb \
workcd ../../pymol/pyridyl_modA.pdb <<END-lsqkab>log8a.out
OUTP RMS XYZ
TITL   ttttt
FIT WRES ALL 1 TO 247 CHAIN A
MATCH 1001 TO 1247
END
END-lsqkab

#
#
exit
#
#

job01b:
lsqkab lsqop out1b.pdb refrcd ../../../pymol/pybuild3.pdb \
workcd ../../pymol/Nacid2_modA.pdb <<END-lsqkab>log1b.out
OUTP RMS XYZ
TITL   ttttt
FIT WRES ALL 1 TO 247 CHAIN B
MATCH 1001 TO 1247
END
END-lsqkab

#
#
exit
#
#

job02b:
lsqkab lsqop out2b.pdb refrcd ../../../pymol/pybuild3.pdb \
workcd ../../pymol/Nacid2_modB.pdb <<END-lsqkab>log2b.out
OUTP RMS XYZ
TITL   ttttt
FIT WRES ALL 1 TO 247 CHAIN B
MATCH 1001 TO 1247
END
END-lsqkab

#
#
exit
#
#

job03b:
lsqkab lsqop out3b.pdb refrcd ../../../pymol/pybuild3.pdb \
workcd ../../pymol/Nacid2_modC_min.pdb <<END-lsqkab>log3b.out
OUTP RMS XYZ
TITL   ttttt
FIT WRES ALL 1 TO 247 CHAIN B
MATCH 1001 TO 1247
END
END-lsqkab

#
#
exit
#
#

job04b:
lsqkab lsqop out4b.pdb refrcd ../../../pymol/pybuild3.pdb \
workcd ../../pymol/cycE_modC_min.pdb <<END-lsqkab>log4b.out
OUTP RMS XYZ
TITL   ttttt
FIT WRES ALL 1 TO 247 CHAIN B
MATCH 1001 TO 1247
END
END-lsqkab

#
#
exit
#
#

job05b:
lsqkab lsqop out5b.pdb refrcd ../../../pymol/pybuild3.pdb \
workcd ../../pymol/ngd_modM_min2.pdb <<END-lsqkab>log5b.out
OUTP RMS XYZ
TITL   ttttt
FIT WRES ALL 1 TO 247 CHAIN B
MATCH 1001 TO 1247
END
END-lsqkab

#
#
exit
#
#

job06b:
lsqkab lsqop out6b.pdb refrcd ../../../pymol/pybuild3.pdb \
workcd ../../pymol/ngd_modN_min2.pdb <<END-lsqkab>log6b.out
OUTP RMS XYZ
TITL   ttttt
FIT WRES ALL 1 TO 247 CHAIN B
MATCH 1001 TO 1247
END
END-lsqkab

#
#
exit
#
#

job07b:
lsqkab lsqop out7b.pdb refrcd ../../../pymol/pybuild3.pdb \
workcd ../../pymol/ngd_modO_min.pdb <<END-lsqkab>log7b.out
OUTP RMS XYZ
TITL   ttttt
FIT WRES ALL 1 TO 247 CHAIN B
MATCH 1001 TO 1247
END
END-lsqkab

#
#
exit
#
#

job08b:
lsqkab lsqop out8b.pdb refrcd ../../../pymol/pybuild3.pdb \
workcd ../../pymol/pyridyl_modA.pdb <<END-lsqkab>log8b.out
OUTP RMS XYZ
TITL   ttttt
FIT WRES ALL 1 TO 247 CHAIN B
MATCH 1001 TO 1247
END
END-lsqkab

#
#
exit
#
#


job0aa:
lsqkab lsqop outaa.pdb refrcd ../../../pymol/pybuild3.pdb \
workcd /Users/love/refinement/cyclaseREP/arp_warp_mca/ncacid/ncacid/ngd_modK_nw.pdb <<END-lsqkab>logaa.out
OUTP RMS XYZ
TITL   ttttt
FIT WRES ALL 1 TO 247 CHAIN B
MATCH 1001 TO 1247
END
END-lsqkab

#
#
exit
#
#

job0ab:
lsqkab lsqop outab.pdb refrcd ../../../pymol/pybuild3.pdb \
workcd /Users/love/refinement/cyclaseREP/arp_warp_mca/ncacid/ncacid/ngd_modK_nw.pdb <<END-lsqkab>logab.out
OUTP RMS XYZ
TITL   ttttt
FIT WRES ALL 1 TO 247 CHAIN B
MATCH 1001 TO 1247
END
END-lsqkab

#
#
exit
#
#