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#!/bin/bash
. ../MasterTest.sh
CleanFiles temp.in T.dat T2.dat T3.dat T4.dat T.XP.agr
TESTNAME='Temperature tests'
Requires maxthreads 10
INPUT="-i temp.in"
UNITNAME="Temperature test"
CheckFor netcdf
if [ $? -eq 0 ] ; then
cat > temp.in <<EOF
parm Ala10.99SB.mbondi2.parm7
trajin run0.nc
temperature out T.dat ntc 1 T_NoShake
EOF
RunCpptraj "$UNITNAME."
DoTest T.dat.save T.dat
fi
UNITNAME="Temperature with SHAKE on hydrogens"
CheckFor netcdf
if [ $? -eq 0 ] ; then
cat > temp.in <<EOF
parm Ala10.99SB.mbondi2.parm7
trajin run.ntc2.nc
temperature out T2.dat ntc 2 T_ShakeH
EOF
RunCpptraj "$UNITNAME."
DoTest T2.dat.save T2.dat
fi
UNITNAME="Temperature with SHAKE on all atoms"
CheckFor netcdf
if [ $? -eq 0 ] ; then
cat > temp.in <<EOF
parm Ala10.99SB.mbondi2.parm7
trajin run.ntc3.nc
# Write data with no header so they can be compared to each other.
temperature out T3.dat noheader ntc 3 T_ShakeAll update
temperature frame out T4.dat noheader
EOF
RunCpptraj "$UNITNAME."
DoTest T3.dat.save T3.dat
DoTest T3.dat.save T4.dat
fi
UNITNAME='Temperature calc with extra points'
cat > temp.in <<EOF
parm ala3.19sb.opc.parm7
trajin pme.onstep.vel mdvel pme.onstep.vel
temperature Total ntc 2 out T.XP.agr
temperature Water ntc 2 out T.XP.agr :WAT
temperature NoXP ntc 2 out T.XP.agr :WAT@O,H1,H2
EOF
RunCpptraj "$UNITNAME."
DoTest T.XP.agr.save T.XP.agr
EndTest
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