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#!/bin/bash
. ../MasterTest.sh
CleanFiles rotate.in fromMatrices.crd TCS.rotated.mol2 inverse.crd
TESTNAME='Coordinates rotation tests'
Requires maxthreads 10
INPUT="-i rotate.in"
cat > rotate.in <<EOF
parm ../tz2.truncoct.parm7
parmstrip :WAT
trajin ../Test_RMSD/tz2.norotate.crd.save
readdata ../Test_RMSD/rmatrices.dat.save name RM mat3x3
rotate usedata RM
# Note: Not doing any translations
#rms reftraj tz2.rotate.crd.save out fromMatrices.dat
outtraj fromMatrices.crd
rotate usedata RM inverse
outtraj inverse.crd
EOF
RunCpptraj "Rotation (and inverse) of coords from matrices"
DoTest fromMatrices.crd.save fromMatrices.crd
DoTest ../Test_RMSD/tz2.norotate.crd.save inverse.crd
UNITNAME='Rotate with defined axis'
CheckFor netcdf maxthreads 1
if [ $? -eq 0 ] ; then
cat > rotate.in <<EOF
parm ../FtuFabI.NAD.TCL.parm7
trajin ../FtuFabI.NAD.TCL.nc 1 1
rotate :270 axis0 :270@C1,C2,C3,C4,C5,C6 axis1 :270@C7,C8,C9,C10,C11,C12 90.0
strip :1-269
trajout TCS.rotated.mol2
EOF
RunCpptraj "$UNITNAME"
DoTest TCS.rotated.mol2.save TCS.rotated.mol2
fi
EndTest
exit 0
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