Syntax: +
+compute ID group-ID contact/atom ++
Examples: +
+compute 1 all contact/atom ++
Description: +
+Define a computation that calculates the number of contacts +for each atom in a group. +
+The contact number is defined for finite-size spherical particles as +the number of neighbor atoms which overlap the central particle, +meaning that their distance of separation is less than or equal to the +sum of the radii of the two particles. +
+The value of the contact number will be 0.0 for atoms not in the +specified compute group. +
+Output info: +
+This compute calculates a per-atom vector, whose values can be +accessed by any command that uses per-atom values from a compute as +input. See Section_howto 15 for an +overview of LAMMPS output options. +
+The per-atom vector values will be a number >= 0.0, as explained +above. +
+Restrictions: +
+This compute requires that atoms store a radius as defined by the +atom_style sphere command. +
+Related commands: +
+ +Default: none +
+ diff --git a/doc/compute_contact_atom.txt b/doc/compute_contact_atom.txt new file mode 100644 index 0000000000..0b8b31a298 --- /dev/null +++ b/doc/compute_contact_atom.txt @@ -0,0 +1,54 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +compute contact/atom command :h3 + +[Syntax:] + +compute ID group-ID contact/atom :pre + +ID, group-ID are documented in "compute"_compute.html command +contact/atom = style name of this compute command :ul + +[Examples:] + +compute 1 all contact/atom :pre + +[Description:] + +Define a computation that calculates the number of contacts +for each atom in a group. + +The contact number is defined for finite-size spherical particles as +the number of neighbor atoms which overlap the central particle, +meaning that their distance of separation is less than or equal to the +sum of the radii of the two particles. + +The value of the contact number will be 0.0 for atoms not in the +specified compute group. + +[Output info:] + +This compute calculates a per-atom vector, whose values can be +accessed by any command that uses per-atom values from a compute as +input. See "Section_howto 15"_Section_howto.html#howto_15 for an +overview of LAMMPS output options. + +The per-atom vector values will be a number >= 0.0, as explained +above. + +[Restrictions:] + +This compute requires that atoms store a radius as defined by the +"atom_style sphere"_atom_style.html command. + +[Related commands:] + +"compute coord/atom"_compute_coord_atom.html + +[Default:] none