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#!/bin/bash
. ../MasterTest.sh
CleanFiles rms.in rmsd?.dat rmsd.dat rotate.in srms.in *.rmsd.dat \
TYR.remap.crd ASP.remap.crd GLU.remap.crd afv.rmsd.dat
TESTNAME='Symmetry-corrected RMSD tests'
Requires maxthreads 3
Rotate() {
INPUT="-i rotate.in"
cat > rotate.in <<EOF
parm ../AFV.parm7
trajin AFV.rst7
makestructure chi2:2:CA:CB:CG:CD1:0
#trajout AFV.rotate2.rst7
makestructure chi3:3:N:CA:CB:CG1:-120
#trajout AFV.rotate3.rst7
trajout AFV.rotate23.rst7
EOF
RunCpptraj "Rotate res2 of AFV"
}
Rms() {
INPUT="-i rms.in"
cat > rms.in <<EOF
parm ../AFV.parm7
reference AFV.rst7
trajin AFV.rotate2.rst7
trajin AFV.rotate3.rst7
trajin AFV.rotate23.rst7
rmsd NoSymm !@H= reference out rmsd.dat
symmrmsd Symm !@H= reference out rmsd.dat
EOF
RunCpptraj "SymmRmsd"
DoTest rmsd.dat.save rmsd.dat
}
STest() {
UNITNAME="$1 symmetry-corrected RMSD test"
CheckFor netcdf maxthreads 2
if [ $? -eq 0 ] ; then
INPUT="-i srms.in"
cat > srms.in <<EOF
parm $1.parm7
trajin $1.nc
rms first out $1.rmsd.dat NOSYMM
symmrmsd first out $1.rmsd.dat SYMM remap
trajout $1.remap.crd
EOF
RunCpptraj "$UNITNAME"
DoTest $1.rmsd.dat.save $1.rmsd.dat
DoTest $1.remap.crd.save $1.remap.crd
fi
}
LongerTest() {
UNITNAME='Longer symmetry-corrected RMSD test'
CheckFor netcdf
if [ $? -eq 0 ] ; then
INPUT='-i srms.in'
cat > srms.in <<EOF
parm ../AFV.parm7
trajin ../AFV.nc
symmrmsd AFV !@H= out afv.rmsd.dat
EOF
RunCpptraj "$UNITNAME."
DoTest afv.rmsd.dat.save afv.rmsd.dat
fi
}
#Rotate
Rms
STest ASP
STest GLU
STest TYR
LongerTest
EndTest
exit 0
|
