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Extend trajectory parsing to entire LAMMPS spec #17

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ashenoy463 opened this issue May 9, 2024 · 0 comments
Open

Extend trajectory parsing to entire LAMMPS spec #17

ashenoy463 opened this issue May 9, 2024 · 0 comments

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@ashenoy463
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custom or custom/gz or custom/zstd or cfg or cfg/gz or cfg/zstd or cfg/uef or netcdf or netcdf/mpiio or yaml attributes:

id = atom ID
mol = molecule ID
proc = ID of processor that owns atom
procp1 = ID+1 of processor that owns atom
type = atom type
element = name of atom element, as defined by dump_modify command
mass = atom mass
x,y,z = unscaled atom coordinates
xs,ys,zs = scaled atom coordinates
xu,yu,zu = unwrapped atom coordinates
xsu,ysu,zsu = scaled unwrapped atom coordinates
ix,iy,iz = box image that the atom is in
vx,vy,vz = atom velocities
fx,fy,fz = forces on atoms
q = atom charge
mux,muy,muz = orientation of dipole moment of atom
mu = magnitude of dipole moment of atom
radius,diameter = radius, diameter of spherical particle
omegax,omegay,omegaz = angular velocity of spherical particle
angmomx,angmomy,angmomz = angular momentum of aspherical particle
tqx,tqy,tqz = torque on finite-size particles
c_ID = per-atom vector calculated by a compute with ID
c_ID[I] = Ith column of per-atom array calculated by a compute with ID, I can include wildcard (see below)
f_ID = per-atom vector calculated by a fix with ID
f_ID[I] = Ith column of per-atom array calculated by a fix with ID, I can include wildcard (see below)
v_name = per-atom vector calculated by an atom-style variable with name
i_name = custom integer vector with name
d_name = custom floating point vector with name
i2_name[I] = Ith column of custom integer array with name, I can include wildcard (see below)
d2_name[I] = Ith column of custom floating point vector with name, I can include wildcard (see below)

local or local/gz or local/zstd attributes:

possible attributes = index, c_ID, c_ID[I], f_ID, f_ID[I]
  index = enumeration of local values
  c_ID = local vector calculated by a compute with ID
  c_ID[I] = Ith column of local array calculated by a compute with ID, I can include wildcard (see below)
  f_ID = local vector calculated by a fix with ID
  f_ID[I] = Ith column of local array calculated by a fix with ID, I can include wildcard (see below)

grid or grid/vtk attributes:

possible attributes = c_ID:gname:dname, c_ID:gname:dname[I], f_ID:gname:dname, f_ID:gname:dname[I]
  gname = name of grid defined by compute or fix
  dname = name of data field defined by compute or fix
  c_ID = per-grid vector calculated by a compute with ID
  c_ID[I] = Ith column of per-grid array calculated by a compute with ID, I can include wildcard (see below)
  f_ID = per-grid vector calculated by a fix with ID
  f_ID[I] = Ith column of per-grid array calculated by a fix with ID, I can include wildcard (see below)
@ashenoy463 ashenoy463 pinned this issue May 9, 2024
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