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#!/bin/bash
. ../MasterTest.sh
CleanFiles ene.in ene.dat ene1.dat long.dat strip.dat directsum.0 ewald.dat \
ew_tz2.dat ew_tz2_10.dat tz2_ortho.dat directsum.0 run9.dat \
ew_partial.dat
INPUT="-i ene.in"
TESTNAME='Ewald tests'
Requires maxthreads 10
Direct() {
UNITNAME='Direct sum test'
CheckFor maxthreads 1
if [ $? -eq 0 ] ; then
cat > ene.in <<EOF
noprogress
parm nacl.box.parm7
trajin nacl.box.rst7
energy elec out directsum.0 etype directsum npoints 10
EOF
RunCpptraj "$UNITNAME"
DoTest directsum.0.save directsum.0
fi
}
NaCl() {
UNITNAME='Ewald test (NaCl crystal)'
CheckFor maxthreads 1
if [ $? -eq 0 ] ; then
cat > ene.in <<EOF
noprogress
parm nacl.box.parm7
trajin nacl.box.rst7
energy elec out ewald.dat etype ewald cut 5.6 dsumtol 0.0000001 \
rsumtol 0.0000001 skinnb 0.01
EOF
RunCpptraj "$UNITNAME"
DoTest ewald.dat.save ewald.dat
fi
}
Trpzip() {
UNITNAME='Ewald test (trunc. oct)'
CheckFor netcdf maxthreads 1
if [ $? -eq 0 ] ; then
cat > ene.in <<EOF
noprogress
parm ../tz2.truncoct.parm7
trajin ../tz2.truncoct.nc 1 1
energy elec out ew_tz2.dat etype ewald skinnb 0.01
EOF
RunCpptraj "$UNITNAME"
DoTest ew_tz2.dat.save ew_tz2.dat
fi
}
PartialEwald() {
UNITNAME='Ewald test (partial system, trunc. oct)'
CheckFor netcdf maxthreads 1
if [ $? -eq 0 ] ; then
cat > ene.in <<EOF
noprogress
parm ../FtuFabI.NAD.TCL.parm7
trajin ../FtuFabI.NAD.TCL.nc 1 1
energy :NDP elec out ew_partial.dat etype ewald skinnb 0.01
EOF
RunCpptraj "$UNITNAME"
DoTest ew_partial.dat.save ew_partial.dat
fi
}
Tz2_10() {
UNITNAME='Ewald test (trunc. oct), 10 frames'
CheckFor netcdf long
if [ $? -eq 0 ] ; then
cat > ene.in <<EOF
noprogress
parm ../tz2.truncoct.parm7
trajin ../tz2.truncoct.nc
energy elec out ew_tz2_10.dat etype ewald skinnb 0.01
EOF
RunCpptraj "$UNITNAME"
DoTest ew_tz2_10.dat.save ew_tz2_10.dat
fi
}
Ortho() {
UNITNAME='Ewald test (ortho), 10 frames'
CheckFor netcdf long
if [ $? -eq 0 ] ; then
cat > ene.in <<EOF
noprogress
parm ../tz2.ortho.parm7
trajin ../tz2.ortho.nc
energy elec out tz2_ortho.dat etype ewald skinnb 0.01
EOF
RunCpptraj "Ewald test (ortho), 10 frames"
DoTest tz2_ortho.dat.save tz2_ortho.dat
fi
}
Direct
NaCl
Trpzip
PartialEwald
Tz2_10
Ortho
EndTest
exit 0
|
