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#!/bin/bash
. ../MasterTest.sh
CleanFiles load.in d1-10.dat d1-12.dat
TESTNAME='COORDS data set tests'
Requires netcdf
INPUT="-i load.in"
# Generate comparison file
Generate() {
cat > load.in <<EOF
parm ../tz2.parm7
trajin ../tz2.nc
trajin ../tz2.nc 30 88 2
distance d1-10 :1@CA :10@CA out d1-10.dat.save
EOF
RunCpptraj "Generating comparison file"
}
#Generate
# Loadcrd Test
LoadCrdTest() {
cat > load.in <<EOF
parm ../tz2.parm7
loadcrd ../tz2.nc CRD
loadcrd ../tz2.nc CRD 30 88 2
crdaction CRD distance d1-10 :1@CA :10@CA out d1-10.dat
list dataset
EOF
RunCpptraj "LoadCrd test."
DoTest d1-10.dat.save d1-10.dat
}
# Loadcrd append diff files test
LoadCrdAppend() {
cat > load.in <<EOF
parm ../tz2.parm7
loadcrd ../tz2.nc TZ2
loadcrd ../tz2.pdb TZ2
loadcrd ../tz2.rst7 TZ2
crdaction TZ2 distance d1-12 :1 :12 out d1-12.dat
list dataset
EOF
RunCpptraj "LoadCrd append from multiple files test"
DoTest d1-12.dat.save d1-12.dat
}
# Loadtraj test
LoadTrajTest() {
cat > load.in <<EOF
parm ../tz2.parm7
loadtraj ../tz2.nc name CRD
loadtraj ../tz2.nc name CRD 30 88 2
crdaction CRD distance d1-10 :1@CA :10@CA out d1-10.dat
list dataset
EOF
RunCpptraj "LoadTraj test."
DoTest d1-10.dat.save d1-10.dat
}
# Loadtraj from trajin test
LoadTrajFromTrajinTest() {
cat > load.in <<EOF
parm ../tz2.parm7
trajin ../tz2.nc
trajin ../tz2.nc 30 88 2
loadtraj name CRD
crdaction CRD distance d1-10 :1@CA :10@CA out d1-10.dat
list dataset
EOF
RunCpptraj "LoadTraj from trajin test."
DoTest d1-10.dat.save d1-10.dat
}
LoadCrdTest
LoadTrajTest
LoadTrajFromTrajinTest
LoadCrdAppend
EndTest
exit 0
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