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|
#!/bin/bash
. ../MasterTest.sh
CleanFiles ene.in ewald.dat debug.nacl.dat nacl.dat debug.tz2n.dat tz2n.dat \
debug.tz2o.dat tz2o.dat debug.mtz2o.dat mtz2o.dat pme.nacl.dat \
long_tz2n.dat pme_partial.dat
INPUT="-i ene.in"
TESTNAME='Particle mesh Ewald tests'
Requires libpme maxthreads 10
# Set to 1 for debugging purposes
PMEDEBUG=0
if [ $PMEDEBUG -eq 0 ] ; then
ECMD='#energy'
PREFIX=''
else
ECMD='energy'
PREFIX='debug.'
fi
Simple() {
UNITNAME='Particle mesh Ewald test (simple)'
CheckFor maxthreads 1
if [ $? -eq 0 ] ; then
cat > ene.in <<EOF
noprogress
parm test.mol2
trajin test.mol2
box x 20 y 20 z 20 alpha 90 beta 90 gamma 90
energy out ewald.dat etype pme cut 5.6 dsumtol 0.0000001 skinnb 0.01
#vector UX ucellx
#vector UY ucelly
#vector UZ ucellz
#run
#writedata ucell.mol2 vectraj trajfmt mol2 UX UY UZ
EOF
RunCpptraj "$UNITNAME"
fi
}
NaCl() {
UNITNAME='Particle mesh Ewald test (NaCl crystal)'
CheckFor maxthreads 1
if [ $? -eq 0 ] ; then
TFILE="$PREFIX"nacl.dat
cat > ene.in <<EOF
noprogress
parm ../Test_Ewald/nacl.box.parm7
trajin ../Test_Ewald/nacl.box.rst7
debug actions $PMEDEBUG
$ECMD Reg nonbond out $TFILE etype ewald cut 5.6 dsumtol 0.0000001 rsumtol 0.000000001 skinnb 0.01 mlimits 12,12,12
energy Pme nonbond out $TFILE etype pme cut 5.6 dsumtol 0.0000001 skinnb 0.01 nfft 32,32,32
EOF
RunCpptraj "$UNITNAME"
if [ $PMEDEBUG -gt 0 ] ; then
grep "DEBUG: Eself" test.out > pme.nacl.dat
DoTest pme.nacl.dat.save pme.nacl.dat
fi
DoTest "$TFILE".save "$TFILE"
fi
}
TrpzipNonortho() {
UNITNAME='Particle mesh Ewald test (trunc. oct)'
CheckFor netcdf maxthreads 1
if [ $? -eq 0 ] ; then
TFILE="$PREFIX"tz2n.dat
cat > ene.in <<EOF
noprogress
parm ../tz2.truncoct.parm7
trajin ../tz2.truncoct.nc 1 1
#debug actions 1
$ECMD Reg nonbond out $TFILE etype ewald skinnb 0.01 \
cut 8.0 dsumtol 0.0000001 rsumtol 0.000000001
energy Pme nonbond out $TFILE etype pme skinnb 0.01 order 6 \
cut 8.0 dsumtol 0.0000001 nfft 96,90,90
precision $TFILE 20 10
EOF
RunCpptraj "$UNITNAME"
DoTest tz2n.dat.save tz2n.dat -a 0.000001
fi
}
TrpzipOrtho() {
UNITNAME='Particle mesh Ewald test (ortho)'
CheckFor netcdf maxthreads 1
if [ $? -eq 0 ] ; then
TFILE="$PREFIX"tz2o.dat
cat > ene.in <<EOF
noprogress
parm ../tz2.ortho.parm7
trajin ../tz2.ortho.nc 1 1
#debug actions 1
$ECMD Reg nonbond out $TFILE etype ewald skinnb 0.01 \
cut 8.0 dsumtol 0.0000001 rsumtol 0.000000001
energy Pme nonbond out $TFILE etype pme skinnb 0.01 order 6 \
cut 8.0 dsumtol 0.0000001 nfft 72,90,72
precision $TFILE 20 10
EOF
RunCpptraj "$UNITNAME"
DoTest "$TFILE".save "$TFILE" -a 0.000001
fi
}
MaskTz2Ortho() {
UNITNAME='Particle mesh Ewald test (ortho, with mask)'
CheckFor netcdf maxthreads 1
if [ $? -eq 0 ] ; then
TFILE="$PREFIX"mtz2o.dat
cat > ene.in <<EOF
noprogress
parm ../tz2.ortho.parm7
trajin ../tz2.ortho.nc 1 1
#debug actions 1
$ECMD Reg nonbond out $TFILE etype ewald skinnb 0.01 !:WAT \
cut 8.0 dsumtol 0.0000001 rsumtol 0.000000001
energy Pme nonbond out $TFILE etype pme skinnb 0.01 order 6 !:WAT \
cut 8.0 dsumtol 0.0000001 nfft 72,90,72
precision $TFILE 20 10
EOF
RunCpptraj "$UNITNAME"
DoTest "$TFILE".save "$TFILE" -a 0.0000001
fi
}
Partial_PME() {
UNITNAME='PME test (partial system, trunc. oct)'
CheckFor netcdf maxthreads 1
if [ $? -eq 0 ] ; then
cat > ene.in <<EOF
noprogress
parm ../FtuFabI.NAD.TCL.parm7
trajin ../FtuFabI.NAD.TCL.nc 1 1
energy :NDP Pme nonbond out pme_partial.dat etype pme skinnb 2.0 cut 8.0 \
dsumtol 0.0000001 nfft 90,90,90
EOF
RunCpptraj "$UNITNAME"
DoTest pme_partial.dat.save pme_partial.dat
fi
}
Tz2_Nonortho_10() {
UNITNAME='PME test (trunc. oct), 10 frames'
CheckFor netcdf long
if [ $? -eq 0 ] ; then
cat > ene.in <<EOF
noprogress
parm ../tz2.truncoct.parm7
trajin ../tz2.truncoct.nc
energy Pme nonbond out long_tz2n.dat etype pme skinnb 2.0 cut 8.0 \
dsumtol 0.0000001 nfft 72,90,72
EOF
RunCpptraj "$UNITNAME"
DoTest long_tz2n.dat.save long_tz2n.dat
fi
}
Tz2_Ortho_10() {
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 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
}
#Simple
NaCl
TrpzipNonortho
TrpzipOrtho
MaskTz2Ortho
Partial_PME
Tz2_Nonortho_10
#Tz2_Ortho_10
EndTest
exit 0
|
