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#!/bin/bash
. ../MasterTest.sh
CleanFiles fix.in fixed.rst7 fixed.pdb unimage.crd
INPUT='-i fix.in'
TESTNAME='Fix imaged bonds tests'
Requires maxthreads 10
UNITNAME='Fix imaged bonds test (Ortho.)'
CheckFor maxthreads 1
if [ $? -eq 0 ] ; then
cat > fix.in <<EOF
parm MET.pdb
trajin MET.pdb
fiximagedbonds
trajout fixed.rst7
EOF
RunCpptraj "$UNITNAME"
DoTest fixed.rst7.save fixed.rst7
fi
UNITNAME='Fix imaged bonds test (Non-ortho.)'
CheckFor netcdf
if [ $? -eq 0 ] ; then
cat > fix.in <<EOF
parm ../tz2.truncoct.parm7
trajin ../tz2.truncoct.nc
image byatom
fiximagedbonds :1-13
strip :WAT
trajout unimage.crd
EOF
RunCpptraj "$UNITNAME"
DoTest unimage.crd.save unimage.crd
fi
EndTest
exit 0
|
