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Update docs: angle_hybrid

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Richard Berger 2019-11-14 21:06:14 -05:00
parent dcf332f896
commit aed67fc96e
2 changed files with 15 additions and 111 deletions
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35
doc/src/angle_hybrid.rst
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@ -1,13 +1,13 @@
.. index:: angle\_style hybrid .. index:: angle_style hybrid
angle\_style hybrid command angle_style hybrid command
=========================== ==========================
Syntax Syntax
"""""" """"""
.. parsed-literal:: .. code-block:: LAMMPS
angle_style hybrid style1 style2 ... angle_style hybrid style1 style2 ...
@ -17,11 +17,11 @@ Examples
"""""""" """"""""
.. parsed-literal:: .. code-block:: LAMMPS
angle_style hybrid harmonic cosine angle_style hybrid harmonic cosine
angle_coeff 1 harmonic 80.0 30.0 angle_coeff 1 harmonic 80.0 30.0
angle_coeff 2\* cosine 50.0 angle_coeff 2* cosine 50.0
Description Description
""""""""""" """""""""""
@ -31,19 +31,19 @@ simulation. An angle style is assigned to each angle type. For
example, angles in a polymer flow (of angle type 1) could be computed example, angles in a polymer flow (of angle type 1) could be computed
with a *harmonic* potential and angles in the wall boundary (of angle with a *harmonic* potential and angles in the wall boundary (of angle
type 2) could be computed with a *cosine* potential. The assignment type 2) could be computed with a *cosine* potential. The assignment
of angle type to style is made via the :doc:`angle\_coeff <angle_coeff>` of angle type to style is made via the :doc:`angle_coeff <angle_coeff>`
command or in the data file. command or in the data file.
In the angle\_coeff commands, the name of an angle style must be added In the :doc:`angle_coeff <angle_coeff>` commands, the name of an angle style must be added
after the angle type, with the remaining coefficients being those after the angle type, with the remaining coefficients being those
appropriate to that style. In the example above, the 2 angle\_coeff appropriate to that style. In the example above, the 2 angle\_coeff
commands set angles of angle type 1 to be computed with a *harmonic* commands set angles of angle type 1 to be computed with a *harmonic*
potential with coefficients 80.0, 30.0 for K, theta0. All other angle potential with coefficients 80.0, 30.0 for :math:`K`, :math:`\theta_0`. All other angle
types (2-N) are computed with a *cosine* potential with coefficient types :math:`(2 - N)` are computed with a *cosine* potential with coefficient
50.0 for K. 50.0 for :math:`K`.
If angle coefficients are specified in the data file read via the If angle coefficients are specified in the data file read via the
:doc:`read\_data <read_data>` command, then the same rule applies. :doc:`read_data <read_data>` command, then the same rule applies.
E.g. "harmonic" or "cosine", must be added after the angle type, for each E.g. "harmonic" or "cosine", must be added after the angle type, for each
line in the "Angle Coeffs" section, e.g. line in the "Angle Coeffs" section, e.g.
@ -77,7 +77,7 @@ input script, since BondBond (or BondAngle) coefficients need not be
specified at all for angle types that are not *class2*\ . specified at all for angle types that are not *class2*\ .
An angle style of *none* with no additional coefficients can be used An angle style of *none* with no additional coefficients can be used
in place of an angle style, either in a input script angle\_coeff in place of an angle style, either in a input script :doc:`angle_coeff <angle_coeff>`
command or in the data file, if you desire to turn off interactions command or in the data file, if you desire to turn off interactions
for specific angle types. for specific angle types.
@ -95,16 +95,11 @@ for more info.
Unlike other angle styles, the hybrid angle style does not store angle Unlike other angle styles, the hybrid angle style does not store angle
coefficient info for individual sub-styles in a :doc:`binary restart files <restart>`. Thus when restarting a simulation from a restart coefficient info for individual sub-styles in a :doc:`binary restart files <restart>`. Thus when restarting a simulation from a restart
file, you need to re-specify angle\_coeff commands. file, you need to re-specify :doc:`angle_coeff <angle_coeff>` commands.
Related commands Related commands
"""""""""""""""" """"""""""""""""
:doc:`angle\_coeff <angle_coeff>` :doc:`angle_coeff <angle_coeff>`
**Default:** none **Default:** none
.. _lws: http://lammps.sandia.gov
.. _ld: Manual.html
.. _lc: Commands_all.html

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doc/txt/angle_hybrid.txt
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@ -1,91 +0,0 @@
"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
:link(lws,http://lammps.sandia.gov)
:link(ld,Manual.html)
:link(lc,Commands_all.html)
:line
angle_style hybrid command :h3
[Syntax:]
angle_style hybrid style1 style2 ... :pre
style1,style2 = list of one or more angle styles :ul
[Examples:]
angle_style hybrid harmonic cosine
angle_coeff 1 harmonic 80.0 30.0
angle_coeff 2* cosine 50.0 :pre
[Description:]
The {hybrid} style enables the use of multiple angle styles in one
simulation. An angle style is assigned to each angle type. For
example, angles in a polymer flow (of angle type 1) could be computed
with a {harmonic} potential and angles in the wall boundary (of angle
type 2) could be computed with a {cosine} potential. The assignment
of angle type to style is made via the "angle_coeff"_angle_coeff.html
command or in the data file.
In the angle_coeff commands, the name of an angle style must be added
after the angle type, with the remaining coefficients being those
appropriate to that style. In the example above, the 2 angle_coeff
commands set angles of angle type 1 to be computed with a {harmonic}
potential with coefficients 80.0, 30.0 for K, theta0. All other angle
types (2-N) are computed with a {cosine} potential with coefficient
50.0 for K.
If angle coefficients are specified in the data file read via the
"read_data"_read_data.html command, then the same rule applies.
E.g. "harmonic" or "cosine", must be added after the angle type, for each
line in the "Angle Coeffs" section, e.g.
Angle Coeffs :pre
1 harmonic 80.0 30.0
2 cosine 50.0
... :pre
If {class2} is one of the angle hybrid styles, the same rule holds for
specifying additional BondBond (and BondAngle) coefficients either via
the input script or in the data file. I.e. {class2} must be added to
each line after the angle type. For lines in the BondBond (or
BondAngle) section of the data file for angle types that are not
{class2}, you must use an angle style of {skip} as a placeholder, e.g.
BondBond Coeffs :pre
1 skip
2 class2 3.6512 1.0119 1.0119
... :pre
Note that it is not necessary to use the angle style {skip} in the
input script, since BondBond (or BondAngle) coefficients need not be
specified at all for angle types that are not {class2}.
An angle style of {none} with no additional coefficients can be used
in place of an angle style, either in a input script angle_coeff
command or in the data file, if you desire to turn off interactions
for specific angle types.
:line
[Restrictions:]
This angle style can only be used if LAMMPS was built with the
MOLECULE package. See the "Build package"_Build_package.html doc page
for more info.
Unlike other angle styles, the hybrid angle style does not store angle
coefficient info for individual sub-styles in a "binary restart
files"_restart.html. Thus when restarting a simulation from a restart
file, you need to re-specify angle_coeff commands.
[Related commands:]
"angle_coeff"_angle_coeff.html
[Default:] none