update docs for change in class topology

This commit is contained in:
Axel Kohlmeyer
2021-04-13 17:47:21 -04:00
parent b53822da46
commit 81578d9934
4 changed files with 24 additions and 19 deletions

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@ -18,8 +18,8 @@ digraph lammps {
Up [shape=box label="Update" color=blue] Up [shape=box label="Update" color=blue]
Un [shape=box label="Universe" color=blue] Un [shape=box label="Universe" color=blue]
Ti [shape=box label="Timer" color=blue] Ti [shape=box label="Timer" color=blue]
Lt [label="Lattice"]
Rg [label="Region" color=red] Rg [label="Region" color=red]
Lt [label="Lattice"]
Rb [shape=box label="RegionBlock"] Rb [shape=box label="RegionBlock"]
Rs [shape=box label="RegionSphere"] Rs [shape=box label="RegionSphere"]
Av [label="AtomVec" color=red] Av [label="AtomVec" color=red]
@ -34,6 +34,7 @@ digraph lammps {
Du [label="Dump" color=red] Du [label="Dump" color=red]
Fi [label="Fix" color=red] Fi [label="Fix" color=red]
Cp [label="Compute" color=red] Cp [label="Compute" color=red]
Cm [label="Command" color=red]
Th [label="Thermo"] Th [label="Thermo"]
Va [label="Variable"] Va [label="Variable"]
Ew [shape=box label="Ewald"] Ew [shape=box label="Ewald"]
@ -71,16 +72,19 @@ digraph lammps {
Dg [shape=box label="DumpCFG"] Dg [shape=box label="DumpCFG"]
Ve [shape=box label="Verlet"] Ve [shape=box label="Verlet"]
Rr [shape=box label="Respa"] Rr [shape=box label="Respa"]
Ru [shape=box label="Run"]
Se [shape=box label="Set"]
Pt [shape=box label="PPPMTIP4P"] Pt [shape=box label="PPPMTIP4P"]
Vs [shape=box label="VerletSplit"] Vs [shape=box label="VerletSplit"]
Ro [shape=box label="RespaOMP"] Ro [shape=box label="RespaOMP"]
Mc [shape=box label="MinCG"] Mc [shape=box label="MinCG"]
Mf [shape=box label="MinFire"] Mf [shape=box label="MinFire"]
La -> {At Ci Co Do Er Fo Gr In Me Mo Ne Ou Ti Up Un} [penwidth=2] La -> {At Ci Co Do Er Fo Gr In Me Mo Ne Ou Ti Up Un} [penwidth=2]
Do -> {Lt Rg} [penwidth=2] Do -> {Rg Lt} [penwidth=2]
Rg -> {Rb Rs} [style=dashed penwidth=2] Rg -> {Rb Rs} [style=dashed penwidth=2]
Co -> {Cb Ct} [style=dashed penwidth=2] Co -> {Cb Ct} [style=dashed penwidth=2]
In -> Va [penwidth=2] In -> {Va Cm} [penwidth=2]
Cm -> {Ru Se} [style=dashed penwidth=2]
Mo -> {Fi Cp} [penwidth=2] Mo -> {Fi Cp} [penwidth=2]
Fo -> {Pa Bo An Di Im Ks} [penwidth=2] Fo -> {Pa Bo An Di Im Ks} [penwidth=2]
Ks -> {Ew Pp} [style=dashed penwidth=2] Ks -> {Ew Pp} [style=dashed penwidth=2]

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@ -49,8 +49,8 @@ underscore character '_' to separate words. Outside of bundled libraries
which may have different conventions, all C and C++ header files have a which may have different conventions, all C and C++ header files have a
``.h`` extension, all C++ files have a ``.cpp`` extension, and C files a ``.h`` extension, all C++ files have a ``.cpp`` extension, and C files a
``.c`` extension. A small number of C++ classes and utility functions ``.c`` extension. A small number of C++ classes and utility functions
are implemented with only a ``.h`` file. Examples are the Pointer class are implemented with only a ``.h`` file. Examples are the Pointers and
or the MathVec functions. Commands classes or the MathVec functions.
Class topology Class topology
-------------- --------------
@ -144,7 +144,7 @@ implement specific commands that can be invoked before, after, or in
between runs. For these an instance of the class is created, its between runs. For these an instance of the class is created, its
command() method called and then, after completion, the class instance command() method called and then, after completion, the class instance
deleted. Examples for this are the create_box, create_atoms, minimize, deleted. Examples for this are the create_box, create_atoms, minimize,
run, or velocity command styles. run, set, or velocity command styles.
For all those ``styles`` certain naming conventions are employed: for For all those ``styles`` certain naming conventions are employed: for
the fix nve command the class is called FixNVE and the source files are the fix nve command the class is called FixNVE and the source files are
@ -175,11 +175,11 @@ follows:
- The Input class reads and processes input input strings and files, - The Input class reads and processes input input strings and files,
stores variables, and invokes :doc:`commands <Commands_all>`. stores variables, and invokes :doc:`commands <Commands_all>`.
- As discussed above, command style classes are directly derived from - Command style classes are derived from the Command class. They provide
the Pointers class. They provide input script commands that perform input script commands that perform one-time operations
one-time operations before/after/between simulations or which invoke a before/after/between simulations or which invoke a simulation. They
simulation. They are instantiated from within the Input class, are usually instantiated from within the Input class, its ``command``
invoked, then immediately destructed. method invoked, and then immediately destructed.
- The Finish class is instantiated to print statistics to the screen - The Finish class is instantiated to print statistics to the screen
after a simulation is performed, by commands like run and minimize. after a simulation is performed, by commands like run and minimize.

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@ -1,14 +1,15 @@
Input script command style Input script command style
========================== ==========================
New commands can be added to LAMMPS input scripts by adding new New commands can be added to LAMMPS input scripts by adding new classes
classes that have a "command" method. For example, the create_atoms, that are derived from the Command class and thus must have a "command"
read_data, velocity, and run commands are all implemented in this method. For example, the create_atoms, read_data, velocity, and run
fashion. When such a command is encountered in the LAMMPS input commands are all implemented in this fashion. When such a command is
script, LAMMPS simply creates a class with the corresponding name, encountered in the LAMMPS input script, LAMMPS simply creates a class
invokes the "command" method of the class, and passes it the arguments instance with the corresponding name, invokes the "command" method of
from the input script. The command method can perform whatever the class, and passes it the arguments from the input script. The
operations it wishes on LAMMPS data structures. command method can perform whatever operations it wishes on LAMMPS data
structures.
The single method your new class must define is as follows: The single method your new class must define is as follows: