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#!/bin/bash
. ../MasterTest.sh
CleanFiles change.in ala3.mod.pdb ala3.chain.pdb crdala3.chain.pdb
TESTNAME='Change command test'
Requires maxthreads 1
INPUT='-i change.in'
cat > change.in <<EOF
parm ../Test_Charmm/ala3.psf
trajin ../Test_Charmm/ala3.dcd 1 1
change parmindex 0 resname from :1 to NALA
change parmindex 0 resname from :3 to CALA
change parmindex 0 atomname from @HN to H
trajout ala3.mod.pdb chainid " "
EOF
RunCpptraj "Change atom and residue name tests"
DoTest ala3.mod.pdb.save ala3.mod.pdb
cat > change.in <<EOF
parm ../Test_Charmm/ala3.psf
trajin ../Test_Charmm/ala3.dcd 1 1
change parmindex 0 chainid of * to A
trajout ala3.chain.pdb
EOF
RunCpptraj "Change chain ID test"
DoTest ala3.chain.pdb.save ala3.chain.pdb
cat > change.in <<EOF
parm ../Test_Charmm/ala3.psf
loadcrd ../Test_Charmm/ala3.dcd 1 1 name MyCrd
change crdset MyCrd chainid of * to A
crdout MyCrd crdala3.chain.pdb
EOF
RunCpptraj "Change chain ID of COORDS set test"
DoTest ala3.chain.pdb.save crdala3.chain.pdb
EndTest
exit 0
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