diff --git a/doc/Section_howto.html b/doc/Section_howto.html index b3c7be9ec3..7bebae6fc5 100644 --- a/doc/Section_howto.html +++ b/doc/Section_howto.html @@ -1254,6 +1254,12 @@ info, etc) and stores the values in a local vector or array. These are produced as output values which can be used as input to other output commands.

+

The compute atom/molecule command takes a +list of one or more per-atom quantities (from a compute, fix, per-atom +variable) and sums the quantities on a per-molecule basis. It +produces a global vector or array as output values which can be used +as input to other output commands. +

Fixes that process output quantities

The fix ave/atom command performs time-averaging @@ -1330,6 +1336,7 @@ vector input could be a column of an array. compute reduce per-atom/local vectors global scalar/vector compute property/atom per-atom vectors per-atom vector/array compute property/local local vectors local vector/array +compute atom/molecule per-atom vectors global vector/array fix ave/atom per-atom vectors per-atom vector/array fix ave/time global scalars/vectors global scalar/vector/array, file fix ave/spatial per-atom vectors global array, file diff --git a/doc/Section_howto.txt b/doc/Section_howto.txt index 59f8197e3a..f362c871c6 100644 --- a/doc/Section_howto.txt +++ b/doc/Section_howto.txt @@ -1244,6 +1244,12 @@ info, etc) and stores the values in a local vector or array. These are produced as output values which can be used as input to other output commands. +The "compute atom/molecule"_compute_atom_molecule.html command takes a +list of one or more per-atom quantities (from a compute, fix, per-atom +variable) and sums the quantities on a per-molecule basis. It +produces a global vector or array as output values which can be used +as input to other output commands. + Fixes that process output quantities :h5,link(fixoutput) The "fix ave/atom"_fix_ave_atom.html command performs time-averaging @@ -1319,6 +1325,7 @@ Command: Input: Output: "compute reduce"_compute_reduce.html: per-atom/local vectors: global scalar/vector: "compute property/atom"_compute_property_atom.html: per-atom vectors: per-atom vector/array: "compute property/local"_compute_property_local.html: local vectors: local vector/array: +"compute atom/molecule"_compute_atom_molecule.html: per-atom vectors: global vector/array: "fix ave/atom"_fix_ave_atom.html: per-atom vectors: per-atom vector/array: "fix ave/time"_fix_ave_time.html: global scalars/vectors: global scalar/vector/array, file: "fix ave/spatial"_fix_ave_spatial.html: per-atom vectors: global array, file: