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#!/bin/bash
. ../MasterTest.sh
CleanFiles ene.in ene.agr short.dat tz2.dat strip.dat elec.dat vdw.dat
INPUT="-i ene.in"
TESTNAME='Simple energy tests'
Requires netcdf
cat > ene.in <<EOF
parm ../DPDP.parm7
trajin ../DPDP.nc
energy DPDP out ene.agr
EOF
RunCpptraj "$TESTNAME"
DoTest ene.agr.save ene.agr
UNITNAME='Test kinetic energy calculation'
CheckFor maxthreads 2
if [ $? -eq 0 ] ; then
cat > ene.in <<EOF
parm ../tz2.nhe.parm7
trajin ../Test_VelFrc/short.crd mdvel ../Test_VelFrc/short.vel mdfrc ../Test_VelFrc/short.frc
energy kinetic Short out short.dat dt 0.002
EOF
RunCpptraj "$UNITNAME"
DoTest short.dat.save short.dat
fi
UNITNAME='Test total energy calculation'
CheckFor maxthreads 2
if [ $? -eq 0 ] ; then
cat > ene.in <<EOF
parm ../tz2.nhe.parm7
trajin ../Test_VelFrc/short.crd mdvel ../Test_VelFrc/short.vel mdfrc ../Test_VelFrc/short.frc
energy Tz2 out tz2.dat dt 0.002
EOF
RunCpptraj "$UNITNAME"
DoTest tz2.dat.save tz2.dat
fi
UNITNAME='Test partial energy calculation'
CheckFor maxthreads 10
if [ $? -eq 0 ] ; then
cat > ene.in <<EOF
parm ../FtuFabI.NAD.TCL.parm7
trajin ../FtuFabI.NAD.TCL.nc
energy out strip.dat :NDP ENE1
energy out elec.dat :NDP ENE2 elec
energy out vdw.dat :NDP ENE3 vdw
EOF
RunCpptraj "$UNITNAME"
DoTest strip.dat.save strip.dat
DoTest elec.dat.save elec.dat
DoTest vdw.dat.save vdw.dat
fi
EndTest
exit 0
|
