From 2dae59316d148a73fe5f369ca56bf697feb48f8c Mon Sep 17 00:00:00 2001
From: sjplimp PERI package per-atom properties:
vfrac = ???
@@ -131,8 +131,13 @@ line segment particles and define the end points of each line segment.
corner2z, corner3x, corner3y, corner3z, are defined for
triangular particles and define the corner points of each triangle.
nbonds is available for all molecular atom styles and refers to -the number of explicit bonds attached to an atom. +
Nbonds is available for all molecular atom styles and refers to the +number of explicit bonds assigned to an atom. Note that if the +newton bond command is set to on, which is the +default, then every bond in the system is assigned to only one of the +two atoms in the bond. Thus a bond between atoms I,J may be tallied +for either atom I or atom J. If newton bond off is set, +it will be tallied with both atom I and atom J.
The i_name and d_name attributes refer to custom integer and floating-point properties that have been added to each atom via the diff --git a/doc/compute_property_atom.txt b/doc/compute_property_atom.txt index 82f6e651b9..9b7483fd8d 100644 --- a/doc/compute_property_atom.txt +++ b/doc/compute_property_atom.txt @@ -54,7 +54,7 @@ input = one or more atom attributes :l tqx,tqy,tqz = torque on finite-size particles end12x, end12y, end12z = end points of line segment corner123x, corner123y, corner123z = corner points of triangle - nbonds = number of bonds :pre + nbonds = number of bonds assigned to an atom :pre PERI package per-atom properties: vfrac = ??? @@ -123,8 +123,13 @@ line segment particles and define the end points of each line segment. {corner2z}, {corner3x}, {corner3y}, {corner3z}, are defined for triangular particles and define the corner points of each triangle. -{nbonds} is available for all molecular atom styles and refers to -the number of explicit bonds attached to an atom. +{Nbonds} is available for all molecular atom styles and refers to the +number of explicit bonds assigned to an atom. Note that if the +"newton bond"_newton.html command is set to {on}, which is the +default, then every bond in the system is assigned to only one of the +two atoms in the bond. Thus a bond between atoms I,J may be tallied +for either atom I or atom J. If "newton bond off"_newton.html is set, +it will be tallied with both atom I and atom J. The {i_name} and {d_name} attributes refer to custom integer and floating-point properties that have been added to each atom via the