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#!/bin/bash
. ../MasterTest.sh
CleanFiles check.in report.dat nprob.dat tz2.dat skip.dat around.dat d1.dat \
partial.report.dat
INPUT="-i check.in"
TESTNAME='Structure check tests'
Requires maxthreads 10
UNITNAME='Basic structure check'
CheckFor maxthreads 1
if [ $? -eq 0 ] ; then
# Test 1
cat > check.in <<EOF
parm ../tz2.parm7
trajin tz2.stretched.pdb
check reportfile report.dat offset 0.7 out nprob.dat Tz2Check
check reportfile partial.report.dat :4-6,12-13 offset 0.7
EOF
RunCpptraj "Structure Check"
DoTest report.dat.save report.dat
DoTest report.dat.save partial.report.dat
DoTest nprob.dat.save nprob.dat
# Around test with skip
UNITNAME='Structure Check with Around and Skip'
CheckFor netcdf
if [ $? -eq 0 ] ; then
cat > check.in <<EOF
parm ../tz2.truncoct.parm7
trajin ../tz2.truncoct.nc
scale :1 x 2.0 y 1.2 z 1.2
check nobondcheck :WAT around :1 out skip.dat skipbadframes silent
distance d1 out d1.dat :1 :12
EOF
RunCpptraj "Structure Check with Around and Skip"
DoTest skip.dat.save skip.dat
DoTest d1.dat.save d1.dat
fi
fi
UNITNAME='Structure check with PBC/around tests'
CheckFor netcdf
if [ $? -eq 0 ] ; then
cat > check.in <<EOF
parm ../tz2.truncoct.parm7
#trajin ../tz2.truncoct.nc
trajin tz2.truncoct.baducell.nc
#rms first :1-13
#scale :1 x 2.0 y 1.2 z 1.2
check reportfile tz2.dat offset 1.0
check reportfile tz2.cut0.9.dat offset 1.0 cut 0.9
EOF
RunCpptraj "Structure Check with PBC"
DoTest tz2.dat.save tz2.dat
DoTest tz2.cut0.9.dat.save tz2.cut0.9.dat
# Around test
cat > check.in <<EOF
parm ../tz2.truncoct.parm7
#trajin ../tz2.truncoct.nc
trajin tz2.truncoct.baducell.nc
#rms first :1-13
#scale :1 x 2.0 y 1.2 z 1.2
check reportfile around.dat offset 1.0 :WAT around :1
EOF
RunCpptraj "Structure Check with Around"
DoTest around.dat.save around.dat
fi
EndTest
exit 0
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