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#!/bin/bash
. ../MasterTest.sh
in=density.in
out1=number_density.dat
out2=mass_density.dat
out3=charge_density.dat
out4=electron_density.dat
CleanFiles $in $out1 $out2 $out3 $out4 total.dat tz2.wato.agr restrict.agr
INPUT="-i $in"
TESTNAME='Density tests'
Requires maxthreads 10
# Density along an axis
UNITNAME='Density along axis tests'
CheckFor maxthreads 1
if [ $? -eq 0 ] ; then
del='delta 0.25'
masks='":PC@P31" ":PC@N31" ":PC@C2" ":PC | :OL | :OL2"'
cat > $in <<EOF
# crd/top courtesy of Callum Dickson, Imperial College London
parm ../DOPC.parm7
trajin ../DOPC.rst7
center ":PC | :OL | :OL2" origin
density out $out1 number $del $masks
density out $out2 mass $del $masks
density out $out3 charge $del $masks
density out $out4 electron $del $masks
EOF
RunCpptraj "$UNITNAME"
DoTest ${out1}.save $out1
DoTest ${out2}.save $out2
DoTest ${out3}.save $out3
DoTest ${out4}.save $out4
fi
# Density along an axis, multiple frames
UNITNAME='Multi-frame density along axis test'
CheckFor netcdf
if [ $? -eq 0 ] ; then
cat > $in <<EOF
parm ../tz2.ortho.parm7
trajin ../tz2.ortho.nc
autoimage origin
density :WAT@O out tz2.wato.agr xydy
density :WAT@O out restrict.agr xydy delta 0.5 restrict cylinder cutoff 5.0
EOF
RunCpptraj "$UNITNAME"
DoTest tz2.wato.agr.save tz2.wato.agr
DoTest restrict.agr.save restrict.agr
fi
# Total system density test
UNITNAME='Total system density test'
CheckFor netcdf
if [ $? -eq 0 ] ; then
cat > $in <<EOF
parm ../tz2.truncoct.parm7 [OCT]
trajin ../tz2.truncoct.nc parm [OCT]
density D1
go
clear trajin
parm ../tz2.ortho.parm7 [ORTHO]
trajin ../tz2.ortho.nc parm [ORTHO]
density D2
go
writedata total.dat D1 D2
EOF
RunCpptraj "$UNITNAME"
DoTest total.dat.save total.dat
fi
EndTest
exit 0
|
