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#!/bin/bash
. ../MasterTest.sh
# Clean
CleanFiles cpptraj.in dssp.dat dssp.dat.sum dssp.sum.agr dssp.gnu \
dssp2.gnu dssp2.sum.agr total.agr assign.4.dat \
DSSP.assign.dat ftufabi.assign.dat
INPUT="-i cpptraj.in"
TOP="../DPDP.parm7"
# Test 1
UNITNAME='DSSP basic tests'
CheckFor netcdf
if [ $? -eq 0 ] ; then
cat > cpptraj.in <<EOF
noprogress
trajin ../DPDP.nc
secstruct out dssp.gnu sumout dssp.sum.agr totalout total.agr \
assignout DSSP.assign.dat betadetail
EOF
RunCpptraj "Secstruct (DSSP) command test."
DoTest dssp.gnu.save dssp.gnu
DoTest dssp.sum.agr.save dssp.sum.agr
DoTest total.agr.save total.agr
DoTest DSSP.assign.dat.save DSSP.assign.dat
# Test 2
cat > cpptraj.in <<EOF
trajin ../DPDP.nc
secstruct :10-22 out dssp.dat ptrajformat betadetail
EOF
RunCpptraj "Secstruct (DSSP) command test, Ptraj Format."
DoTest dssp.dat.save dssp.dat
DoTest dssp.dat.sum.save dssp.dat.sum
# Test 3
UNITNAME="Secstruct (DSSP) command with changing number of residues."
CheckFor notparallel
if [ $? -eq 0 ] ; then
cat > cpptraj.in <<EOF
noprogress
parm ../tz2.nhe.parm7
trajin ../tz2.nhe.nc parmindex 1
trajin ../DPDP.nc
secstruct out dssp2.gnu sumout dssp2.sum.agr nostring betadetail
EOF
RunCpptraj "$UNITNAME"
DoTest dssp2.gnu.save dssp2.gnu
DoTest dssp2.sum.agr.save dssp2.sum.agr
fi
fi # END if netcdf
# Test 4
UNITNAME='Secstruct (DSSP): SS assign output test'
CheckFor maxthreads 1
if [ $? -eq 0 ] ; then
TOP=""
cat > cpptraj.in <<EOF
parm test.4.pdb
trajin test.4.pdb
dssp N4 assignout assign.4.dat betadetail
EOF
RunCpptraj "$UNITNAME"
DoTest assign.4.dat.save assign.4.dat
fi
# FtuFabI Assignment test
UNITNAME='FtuFabI Assignment test'
CheckFor netcdf maxthreads 10
if [ $? -eq 0 ] ; then
TOP=''
cat > cpptraj.in <<EOF
parm ../FtuFabI.NAD.TCL.parm7
trajin ../FtuFabI.NAD.TCL.nc
dssp FtuFabI assignout ftufabi.assign.dat
EOF
RunCpptraj "$UNITNAME"
DoTest ftufabi.assign.dat.save ftufabi.assign.dat
fi
EndTest
exit 0
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