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#!/bin/bash | ||
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. ../MasterTest.sh | ||
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CleanFiles addatom.in tz2.addatom.pdb tz2.mask.dat | ||
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TESTNAME='Add atom tests' | ||
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INPUT='-i addatom.in' | ||
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Requires maxthreads 1 | ||
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cat > addatom.in <<EOF | ||
parm ../tz2.pdb | ||
trajin ../tz2.pdb 1 1 | ||
addatom aname TEMP rname TMP elt H xyz 1 1 1 | ||
mask :TMP<@3.0&!:TMP out tz2.mask.dat name TZ2 | ||
trajout tz2.addatom.pdb | ||
run | ||
EOF | ||
RunCpptraj "Add atom test" | ||
DoTest tz2.addatom.pdb.save tz2.addatom.pdb | ||
DoTest tz2.mask.dat.save tz2.mask.dat | ||
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EndTest |