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#!/bin/bash
. ../MasterTest.sh
CleanFiles info.in atoms.dat residues.dat bonds.dat angles.dat dihedrals.dat \
molecules.dat masscharge.dat values.dat molshort.dat molselect.dat \
molselect2.dat ChargeMass.dat
INPUT="-i info.in"
cat > info.in <<EOF
parm ../tz2.parm7
atoms :3
atoms :3 out atoms.dat
resinfo
resinfo out residues.dat
resinfo short
resinfo short out residues.dat
bonds :1
bonds :1 out bonds.dat
bonds @%N3 @%H
bonds @%N3 @%H out bonds.dat
angles @1
angles @1 out angles.dat
angles @%H @%N3 @%CT
angles @%H @%N3 @%CT out angles.dat
dihedralinfo @1
dihedralinfo @1 out dihedrals.dat
dihedralinfo @N @CA @CB @%H1
dihedralinfo @N @CA @CB @%H1 out dihedrals.dat
mass out masscharge.dat name Mass
charge out masscharge.dat name Charge
writedata ChargeMass.dat Charge Mass noheader noxcol
parm ../dna30.parm7
molinfo !:WAT 1
molinfo !:WAT out molecules.dat 1
molinfo short 1
molinfo short out molshort.dat 1
resinfo ^2,5-7,100 out molselect.dat parm dna30.parm7
atoms ^1:DC@P,O?P out molselect2.dat parmindex 1
quit
EOF
RunCpptraj "Topology info print test."
DoTest atoms.dat.save atoms.dat
DoTest residues.dat.save residues.dat
DoTest bonds.dat.save bonds.dat
DoTest angles.dat.save angles.dat
DoTest dihedrals.dat.save dihedrals.dat
DoTest masscharge.dat.save masscharge.dat
DoTest molecules.dat.save molecules.dat
DoTest molshort.dat.save molshort.dat
DoTest molselect.dat.save molselect.dat
DoTest molselect2.dat.save molselect2.dat
DoTest ChargeMass.dat.save ChargeMass.dat
UNITNAME='Topology info with reference coords test'
CheckFor netcdf
if [ $? -eq 0 ] ; then
cat > info.in <<EOF
parm ../tz2.parm7
reference ../tz2.nc 50
bonds @10 out values.dat reference
angles @10 out values.dat reference
dihedrals @10 out values.dat reference
EOF
RunCpptraj "$UNITNAME"
DoTest values.dat.save values.dat
fi
EndTest
exit 0
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