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#!/bin/bash
. ../MasterTest.sh
CleanFiles gist.in gist-*.dx gistout.dat tip4p.dat tip5p.dat
TESTNAME='GIST tetrahedral water cluster tests'
Requires notparallel
INPUT="-i gist.in"
UNITNAME='TIP3P water cluster test'
cat > gist.in <<EOF
parm test_gist.prmtop
trajin test_gist-center.crd
gist doorder gridcntr 0.5 0.5 0.5 griddim 1 1 1 gridspacn 1.0 out gistout.dat refdens 0.0333
EOF
RunCpptraj "$UNITNAME"
DoTest gist-order-norm.dx.save gist-order-norm.dx
DoTest gistout.dat.save gistout.dat
UNITNAME='TIP4P water cluster test'
cat > gist.in <<EOF
parm tip4pew.cluster.parm7
trajin tip4pew.cluster.rst7
gist doorder gridcntr 0.5 0.5 0.5 griddim 1 1 1 gridspacn 1.0 out tip4p.dat refdens 0.0333
EOF
RunCpptraj "$UNITNAME"
#DoTest gist-order-norm.dx.save gist-order-norm.dx
DoTest tip4p.dat.save tip4p.dat
UNITNAME='TIP5P water cluster test'
cat > gist.in <<EOF
parm tip5p.cluster.parm7
trajin tip5p.cluster.rst7
gist doorder gridcntr 0.5 0.5 0.5 griddim 1 1 1 gridspacn 1.0 out tip5p.dat refdens 0.0333
EOF
RunCpptraj "$UNITNAME"
#DoTest gist-order-norm.dx.save gist-order-norm.dx
DoTest tip5p.dat.save tip5p.dat
EndTest
exit 0
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