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Update compute_count_type.rst

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Jacob Gissinger
2024-04-23 19:45:14 -04:00
parent f815ded1b8
commit f6eeaaef6f
1 changed files with 15 additions and 2 deletions
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doc/src/compute_count_type.rst
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@ -72,6 +72,19 @@ for each type:
If the *mode* setting is *atom* then the count of atoms for each atom
type is tallied. Only atoms in the specified group are counted.
The atom count for each type can be normalized by the total number of
atoms like so:
.. code-block:: LAMMPS
compute typevec all count/type atom # number of atoms of each type
variable normtypes vector c_typevec/atoms # divide by total number of atoms
variable ntypes equal extract_setting(ntypes) # number of atom types
thermo_style custom step v_normtypes[*$(v_ntypes)] # vector variable needs upper limit
Similarly, bond counts can be normalized by the total number of bonds.
The same goes for angles, dihedrals, and impropers (see below).
If the *mode* setting is *bond* then the count of bonds for each bond
type is tallied. Only bonds with both atoms in the specified group
are counted.
@ -112,8 +125,8 @@ These values can be used by any command that uses global scalar or
vector values from a compute as input. See the :doc:`Howto output
<Howto_output>` page for an overview of LAMMPS output options.
The scalar and vector values returned by this compute are non-negative
integers.
The scalar and vector values calculated by this compute are both
"intensive".
Restrictions
""""""""""""