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#!/bin/bash
. ../MasterTest.sh
CleanFiles xyz.in tz2.xyz test1.crd.save test?.crd tz2.st.xyz tz2.nt.at.xyz \
tz2.nt.xyz tz2.mt.at.xyz tz2.mt.xyz
TESTNAME='XYZ format tests'
Requires notparallel
INPUT='-i xyz.in'
UNITNAME='XYZ format write'
cat > xyz.in <<EOF
parm ../tz2.parm7
trajin ../tz2.crd 1 10
trajout test1.crd.save crd
# Single title, atom-xyz
trajout tz2.xyz
# Single title, xyz
trajout tz2.st.xyz titletype single ftype xyz
# No title, atom-xyz
trajout tz2.nt.at.xyz titletype none ftype atomxyz prec 3
# No title, xyz
trajout tz2.nt.xyz titletype none ftype xyz
# Multi title, atom-xyz
trajout tz2.mt.at.xyz titletype perframe ftype atomxyz
# Multi title, xyz
trajout tz2.mt.xyz titletype perframe ftype xyz width 12 prec 4
EOF
RunCpptraj "$UNITNAME"
UNITNAME='Atom XYZ format read'
N=1
for FILE in tz2.xyz tz2.st.xyz tz2.nt.at.xyz tz2.nt.xyz tz2.mt.at.xyz tz2.mt.xyz ; do
if [ $N -eq 6 ] ; then
AS='as xyz'
fi
cat > xyz.in <<EOF
parm ../tz2.parm7
trajin $FILE $AS
trajout test$N.crd
EOF
RunCpptraj "$UNITNAME, test $N"
DoTest test1.crd.save test$N.crd
((N++))
done
EndTest
exit 0
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