doc pages 949-1220

This commit is contained in:
Jacob Gissinger
2024-08-17 00:28:57 -04:00
parent aa0b6c47c2
commit 9f6dbf6609
16 changed files with 28 additions and 23 deletions

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@ -433,7 +433,7 @@ from owned to ghost cells, or ghost to owned cells, respectively, as
described above. The *caller* argument should be one of these values described above. The *caller* argument should be one of these values
-- Grid3d::COMPUTE, Grid3d::FIX, Grid3d::KSPACE, Grid3d::PAIR -- -- Grid3d::COMPUTE, Grid3d::FIX, Grid3d::KSPACE, Grid3d::PAIR --
depending on the style of the caller class. The *ptr* argument is the depending on the style of the caller class. The *ptr* argument is the
"this" pointer to the caller class. These 2 arguments are used to "this" pointer to the caller class. These two arguments are used to
call back to pack()/unpack() functions in the caller class, as call back to pack()/unpack() functions in the caller class, as
explained below. explained below.

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@ -419,7 +419,7 @@ showing the use of the *template* atom style versus *molecular*.
<molecule>` that contains multiple molecules, you should ensure the <molecule>` that contains multiple molecules, you should ensure the
atom types, bond types, angle_types, etc in all the molecules are atom types, bond types, angle_types, etc in all the molecules are
consistent. E.g. if one molecule represents H2O and another CO2, consistent. E.g. if one molecule represents H2O and another CO2,
then you probably do not want each molecule file to define 2 atom then you probably do not want each molecule file to define two atom
types and a single bond type, because they will conflict with each types and a single bond type, because they will conflict with each
other when a mixture system of H2O and CO2 molecules is defined, other when a mixture system of H2O and CO2 molecules is defined,
e.g. by the :doc:`read_data <read_data>` command. Rather the H2O e.g. by the :doc:`read_data <read_data>` command. Rather the H2O

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@ -59,10 +59,10 @@ coefficients need to be re-specified.
When both a bond and pair style is defined, the When both a bond and pair style is defined, the
:doc:`special_bonds <special_bonds>` command often needs to be used to :doc:`special_bonds <special_bonds>` command often needs to be used to
turn off (or weight) the pairwise interaction that would otherwise turn off (or weight) the pairwise interaction that would otherwise
exist between 2 bonded atoms. exist between two bonded atoms.
In the formulas listed for each bond style, *r* is the distance In the formulas listed for each bond style, *r* is the distance
between the 2 atoms in the bond. between the two atoms in the bond.
---------- ----------

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@ -15,7 +15,7 @@ Syntax
* inner,outer = inner and outer bond length (distance units) * inner,outer = inner and outer bond length (distance units)
* file = name of file to write values to * file = name of file to write values to
* keyword = section name in file for this set of tabulated values * keyword = section name in file for this set of tabulated values
* itype,jtype = 2 atom types (optional) * itype,jtype = two atom types (optional)
Examples Examples
"""""""" """"""""
@ -39,7 +39,7 @@ of the file to allow multiple tables of energy and force to be included
in one file. The individual sections may be identified by the *keyword*. in one file. The individual sections may be identified by the *keyword*.
The energy and force values are computed at distances from *inner* to The energy and force values are computed at distances from *inner* to
*outer* for 2 interacting atoms forming a bond of type *btype*, using *outer* for two interacting atoms forming a bond of type *btype*, using
the appropriate :doc:`bond_coeff <bond_coeff>` coefficients. N evenly the appropriate :doc:`bond_coeff <bond_coeff>` coefficients. N evenly
spaced distances are used. spaced distances are used.

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@ -36,7 +36,8 @@ script variables except for *atomfile* style variables (:doc:`variable
Restrictions Restrictions
"""""""""""" """"""""""""
none
none
Related commands Related commands
"""""""""""""""" """"""""""""""""

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@ -55,7 +55,7 @@ commands. The decomposition can be changed via the
Restrictions Restrictions
"""""""""""" """"""""""""
None none
Related commands Related commands
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@ -362,7 +362,8 @@ The individual style names on the :doc:`Commands compute <Commands_compute>` pag
Restrictions Restrictions
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none
none
Related commands Related commands
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@ -73,7 +73,7 @@ keyword discussion below.
For style *overlap* pairs of atoms whose distance of separation is For style *overlap* pairs of atoms whose distance of separation is
within the specified cutoff distance are searched for, and one of the within the specified cutoff distance are searched for, and one of the
2 atoms is deleted. Only pairs where one of the two atoms is in the two atoms is deleted. Only pairs where one of the two atoms is in the
first group specified and the other atom is in the second group are first group specified and the other atom is in the second group are
considered. The atom that is in the first group is the one that is considered. The atom that is in the first group is the one that is
deleted. deleted.

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@ -389,7 +389,7 @@ cylinders with that diameter, e.g. 1.0, which is in whatever distance
If *atom* is specified for the *width* value, then each bond If *atom* is specified for the *width* value, then each bond
will be drawn with a width corresponding to the minimum diameter will be drawn with a width corresponding to the minimum diameter
of the 2 atoms in the bond. of the two atoms in the bond.
If *type* is specified for the *width* value then the diameter of each If *type* is specified for the *width* value then the diameter of each
bond is determined by its bond type. By default all types have bond is determined by its bond type. By default all types have

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@ -206,7 +206,8 @@ FALSE.
Restrictions Restrictions
"""""""""""" """"""""""""
none
none
Related commands Related commands
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@ -76,7 +76,6 @@ more of (g,i,k,o,t) to indicate which accelerated styles exist.
* :doc:`none <improper_none>` - turn off improper interactions * :doc:`none <improper_none>` - turn off improper interactions
* :doc:`zero <improper_zero>` - topology but no interactions * :doc:`zero <improper_zero>` - topology but no interactions
* :doc:`hybrid <improper_hybrid>` - define multiple styles of improper interactions * :doc:`hybrid <improper_hybrid>` - define multiple styles of improper interactions
* :doc:`amoeba <improper_amoeba>` - AMOEBA out-of-plane improper * :doc:`amoeba <improper_amoeba>` - AMOEBA out-of-plane improper
* :doc:`class2 <improper_class2>` - COMPASS (class 2) improper * :doc:`class2 <improper_class2>` - COMPASS (class 2) improper
* :doc:`cossq <improper_cossq>` - improper with a cosine squared term * :doc:`cossq <improper_cossq>` - improper with a cosine squared term
@ -88,8 +87,7 @@ more of (g,i,k,o,t) to indicate which accelerated styles exist.
* :doc:`inversion/harmonic <improper_inversion_harmonic>` - harmonic improper with Wilson-Decius out-of-plane definition * :doc:`inversion/harmonic <improper_inversion_harmonic>` - harmonic improper with Wilson-Decius out-of-plane definition
* :doc:`ring <improper_ring>` - improper which prevents planar conformations * :doc:`ring <improper_ring>` - improper which prevents planar conformations
* :doc:`umbrella <improper_umbrella>` - DREIDING improper * :doc:`umbrella <improper_umbrella>` - DREIDING improper
* :doc:`sqdistharm <improper_sqdistharm>` - improper that is harmonic in the square of the out-of-plane distance
:doc:`sqdistharm <improper_sqdistharm>` - improper that is harmonic in the square of the out-of-plane distance
---------- ----------

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@ -35,7 +35,8 @@ scripts.
Restrictions Restrictions
"""""""""""" """"""""""""
none
none
Related commands Related commands
"""""""""""""""" """"""""""""""""

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@ -130,7 +130,8 @@ process that writes output (usually MPI rank 0).
Restrictions Restrictions
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none
none
Related commands Related commands
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@ -428,7 +428,7 @@ Syntax
* variable(s) = single name or list of names of (string style) LAMMPS * variable(s) = single name or list of names of (string style) LAMMPS
variable(s) where a query result or parameter get result is stored. Variables variable(s) where a query result or parameter get result is stored. Variables
that do not exist will be created by the command that do not exist will be created by the command
* formatarg = *list, split, or index* (optional): * formatarg = *list* or *split* or *index* (optional)
.. parsed-literal:: .. parsed-literal::
@ -697,17 +697,18 @@ Syntax
* variable(s) = single name or list of names of (string style) LAMMPS * variable(s) = single name or list of names of (string style) LAMMPS
variable(s) where a query result or parameter get result is stored. Variables variable(s) where a query result or parameter get result is stored. Variables
that do not exist will be created by the command that do not exist will be created by the command
* formatarg = *list, split, or explicit* (optional): * formatarg = *list* or *split* or *explicit* (optional)
.. parsed-literal:: .. parsed-literal::
*list* = returns a single string with a list of space separated values *list* = returns a single string with a list of space separated values
(e.g. "1.0 2.0 3.0"), which is placed in a LAMMPS variable as (e.g. "1.0 2.0 3.0"), which is placed in a LAMMPS variable as
defined by the *variable* argument. defined by the *variable* argument
*split* = returns the values separately in new variables with names based *split* = returns the values separately in new variables with names based
on the prefix specified in *variable* and a number appended to on the prefix specified in *variable* and a number appended to
indicate which element in the list of values is in the variable indicate which element in the list of values is in the variable
*explicit* = returns the values separately in one more more variable names *explicit* = returns the values separately in one more more variable names
provided as arguments that precede *formatarg*\ . [default] provided as arguments that precede *formatarg* (default)
* values = new value(s) to replace the current value(s) of a KIM portable model * values = new value(s) to replace the current value(s) of a KIM portable model
parameter parameter

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@ -459,7 +459,7 @@ The option defaults are as follows:
* diff = ik (PPPM) * diff = ik (PPPM)
* disp/auto = no * disp/auto = no
* fftbench = no (PPPM) * fftbench = no (PPPM)
* force = -1.0, * force = -1.0
* force/disp/kspace = -1.0 * force/disp/kspace = -1.0
* force/disp/real = -1.0 * force/disp/real = -1.0
* gewald = gewald/disp = 0.0 * gewald = gewald/disp = 0.0

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@ -39,7 +39,8 @@ name of the initial log file can also be set by the :doc:`-log command-line swit
Restrictions Restrictions
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none
none
Related commands Related commands
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