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#!/bin/bash
# Test of principal
. ../MasterTest.sh
CleanFiles principal.in Ctest.pdb principal.dat Ctest.crd eigen.dat
TESTNAME='Principal axes tests'
Requires maxthreads 10
TOP="../Test_IRED/1IEE_A_prot.prmtop"
INPUT="principal.in"
if [ -z "$DO_PARALLEL" ] ; then
# serial version
cat > principal.in <<EOF
noprogress
trajin ../Test_IRED/1IEE_A_test.mdcrd 1 10
principal * dorotation mass out principal.dat name All
trajout Ctest.crd
run
writedata eigen.dat All[eval] All[evec]
EOF
RunCpptraj "Principal Test"
DoTest Ctest.crd.save Ctest.crd
DoTest principal.dat.save principal.dat
DoTest eigen.dat.save eigen.dat
else
# 'out' not supported in parallel
# FIXME still true?
cat > principal.in <<EOF
noprogress
trajin ../Test_IRED/1IEE_A_test.mdcrd 1 10
principal * dorotation mass name All
trajout Ctest.crd
run
writedata eigen.dat All[eval] All[evec]
EOF
RunCpptraj "Principal Test"
DoTest Ctest.crd.save Ctest.crd
DoTest eigen.dat.save eigen.dat
fi
EndTest
exit 0
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