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|
#!/bin/bash
. ../MasterTest.sh
CleanFiles ptraj.in cpptraj.nc mop.xtc temp.crd total?.out
TESTNAME='XTC tests'
Requires xdr maxthreads 2
INPUT="-i ptraj.in"
GmxXtcRead() {
UNITNAME='XTC read test'
CheckFor netcdf pnetcdf
if [ $? -eq 0 ] ; then
cat > ptraj.in <<EOF
parm ../Test_GromacsTrr/nvt.protein.mol2
trajin nvt.2frame.xtc
trajout cpptraj.nc
EOF
RunCpptraj "$UNITNAME"
NcTest cpptraj.nc.save cpptraj.nc
fi
}
GmxXtcWrite() {
UNITNAME='XTC write test'
CheckFor notparallel
if [ $? -eq 0 ] ; then
cat > ptraj.in <<EOF
parm ../tz2.truncoct.parm7
trajin ../tz2.truncoct.crd
trajout mop.xtc xtc
EOF
RunCpptraj "CRD => XTC"
cat > ptraj.in <<EOF
parm ../tz2.truncoct.parm7
trajin mop.xtc
trajout temp.crd title "trajectory generated by ptraj"
EOF
RunCpptraj "XTC => CRD"
DoTest temp.crd.save temp.crd
fi
}
# Gromacs XTC append
GmxXtcAppend() {
UNITNAME='GMX XTC append test'
CheckFor notparallel
if [ $? -eq 0 ] ; then
cat > ptraj.in <<EOF
parm ../tz2.truncoct.parm7
trajin ../tz2.truncoct.crd 1 5
trajout mop.xtc xtc
EOF
RunCpptraj "CRD(1-5) => XTC"
cat > ptraj.in <<EOF
parm ../tz2.truncoct.parm7
trajin ../tz2.truncoct.crd 6 10
trajout mop.xtc xtc append
EOF
RunCpptraj "CRD(6-10) => XTC"
cat > ptraj.in <<EOF
parm ../tz2.truncoct.parm7
trajin mop.xtc
trajout temp.crd title "trajectory generated by ptraj"
EOF
RunCpptraj "XTC (appended) => CRD"
DoTest temp.crd.save temp.crd
fi
}
# Gromacs XTC with offsets
GmxXtcOffset() {
UNITNAME='GMX XTC offset test'
CheckFor notparallel
if [ $? -eq 0 ] ; then
cat > ptraj.in <<EOF
parm ../tz2.truncoct.parm7
trajin temp.crd.save 2 10 2
trajout total1.out title "offset test"
EOF
RunCpptraj "GMX: CRD with offset"
cat > ptraj.in <<EOF
parm ../tz2.truncoct.parm7
trajin mop.xtc 2 10 2
trajout total2.out title "offset test"
EOF
RunCpptraj "GMX: XTC with offset"
DoTest total1.out total2.out
fi
}
GmxXtcRead
GmxXtcWrite
GmxXtcAppend
GmxXtcOffset
EndTest
exit 0
|
