MOLINFO STRUCTURE=helix.pdb

# this change the interal plumed units to A
# in this regtest, it will only affect output of xyz files
# (which are by default in plumed units)
UNITS LENGTH=A

# full dump
DUMPATOMS FILE=helix.gro ATOMS=1-132
DUMPATOMS FILE=helix.xyz ATOMS=1-132
# check that default fmt (unrecognized extension) is xyz
DUMPATOMS FILE=helix     ATOMS=1-132
DUMPATOMS FILE=helix.xy  ATOMS=1-132
# enforce a different format:
DUMPATOMS FILE=helix.ttt TYPE=gro

# this is to test units (notice that .gro files are always in nm, even when not specified):
DUMPATOMS FILE=helix-nm.gro ATOMS=1-132 UNITS=nm
DUMPATOMS FILE=helix-nm.xyz ATOMS=1-132 UNITS=nm

# this is to test precision
DUMPATOMS FILE=helix-pr.gro ATOMS=1-132 PRECISION=12
DUMPATOMS FILE=helix-pr.xyz ATOMS=1-132 PRECISION=12

# dump only a subset, plus a fictitious atom (without molinfo data)
c: CENTER ATOMS=1-6,127-132 NOPBC
DUMPATOMS FILE=helix-sub.xyz ATOMS=1-6,127-132,c
DUMPATOMS FILE=helix-sub.gro ATOMS=1-6,127-132,c


