update docs for change in class topology
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@ -18,8 +18,8 @@ digraph lammps {
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Up [shape=box label="Update" color=blue]
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Up [shape=box label="Update" color=blue]
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Un [shape=box label="Universe" color=blue]
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Un [shape=box label="Universe" color=blue]
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Ti [shape=box label="Timer" color=blue]
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Ti [shape=box label="Timer" color=blue]
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Lt [label="Lattice"]
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Rg [label="Region" color=red]
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Rg [label="Region" color=red]
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Lt [label="Lattice"]
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Rb [shape=box label="RegionBlock"]
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Rb [shape=box label="RegionBlock"]
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Rs [shape=box label="RegionSphere"]
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Rs [shape=box label="RegionSphere"]
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Av [label="AtomVec" color=red]
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Av [label="AtomVec" color=red]
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@ -34,6 +34,7 @@ digraph lammps {
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Du [label="Dump" color=red]
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Du [label="Dump" color=red]
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Fi [label="Fix" color=red]
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Fi [label="Fix" color=red]
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Cp [label="Compute" color=red]
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Cp [label="Compute" color=red]
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Cm [label="Command" color=red]
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Th [label="Thermo"]
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Th [label="Thermo"]
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Va [label="Variable"]
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Va [label="Variable"]
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Ew [shape=box label="Ewald"]
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Ew [shape=box label="Ewald"]
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@ -71,16 +72,19 @@ digraph lammps {
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Dg [shape=box label="DumpCFG"]
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Dg [shape=box label="DumpCFG"]
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Ve [shape=box label="Verlet"]
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Ve [shape=box label="Verlet"]
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Rr [shape=box label="Respa"]
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Rr [shape=box label="Respa"]
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Ru [shape=box label="Run"]
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Se [shape=box label="Set"]
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Pt [shape=box label="PPPMTIP4P"]
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Pt [shape=box label="PPPMTIP4P"]
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Vs [shape=box label="VerletSplit"]
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Vs [shape=box label="VerletSplit"]
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Ro [shape=box label="RespaOMP"]
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Ro [shape=box label="RespaOMP"]
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Mc [shape=box label="MinCG"]
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Mc [shape=box label="MinCG"]
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Mf [shape=box label="MinFire"]
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Mf [shape=box label="MinFire"]
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La -> {At Ci Co Do Er Fo Gr In Me Mo Ne Ou Ti Up Un} [penwidth=2]
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La -> {At Ci Co Do Er Fo Gr In Me Mo Ne Ou Ti Up Un} [penwidth=2]
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Do -> {Lt Rg} [penwidth=2]
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Do -> {Rg Lt} [penwidth=2]
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Rg -> {Rb Rs} [style=dashed penwidth=2]
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Rg -> {Rb Rs} [style=dashed penwidth=2]
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Co -> {Cb Ct} [style=dashed penwidth=2]
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Co -> {Cb Ct} [style=dashed penwidth=2]
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In -> Va [penwidth=2]
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In -> {Va Cm} [penwidth=2]
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Cm -> {Ru Se} [style=dashed penwidth=2]
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Mo -> {Fi Cp} [penwidth=2]
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Mo -> {Fi Cp} [penwidth=2]
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Fo -> {Pa Bo An Di Im Ks} [penwidth=2]
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Fo -> {Pa Bo An Di Im Ks} [penwidth=2]
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Ks -> {Ew Pp} [style=dashed penwidth=2]
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Ks -> {Ew Pp} [style=dashed penwidth=2]
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@ -49,8 +49,8 @@ underscore character '_' to separate words. Outside of bundled libraries
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which may have different conventions, all C and C++ header files have a
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which may have different conventions, all C and C++ header files have a
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``.h`` extension, all C++ files have a ``.cpp`` extension, and C files a
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``.h`` extension, all C++ files have a ``.cpp`` extension, and C files a
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``.c`` extension. A small number of C++ classes and utility functions
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``.c`` extension. A small number of C++ classes and utility functions
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are implemented with only a ``.h`` file. Examples are the Pointer class
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are implemented with only a ``.h`` file. Examples are the Pointers and
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or the MathVec functions.
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Commands classes or the MathVec functions.
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Class topology
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Class topology
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--------------
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--------------
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@ -144,7 +144,7 @@ implement specific commands that can be invoked before, after, or in
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between runs. For these an instance of the class is created, its
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between runs. For these an instance of the class is created, its
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command() method called and then, after completion, the class instance
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command() method called and then, after completion, the class instance
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deleted. Examples for this are the create_box, create_atoms, minimize,
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deleted. Examples for this are the create_box, create_atoms, minimize,
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run, or velocity command styles.
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run, set, or velocity command styles.
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For all those ``styles`` certain naming conventions are employed: for
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For all those ``styles`` certain naming conventions are employed: for
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the fix nve command the class is called FixNVE and the source files are
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the fix nve command the class is called FixNVE and the source files are
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@ -175,11 +175,11 @@ follows:
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- The Input class reads and processes input input strings and files,
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- The Input class reads and processes input input strings and files,
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stores variables, and invokes :doc:`commands <Commands_all>`.
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stores variables, and invokes :doc:`commands <Commands_all>`.
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- As discussed above, command style classes are directly derived from
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- Command style classes are derived from the Command class. They provide
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the Pointers class. They provide input script commands that perform
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input script commands that perform one-time operations
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one-time operations before/after/between simulations or which invoke a
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before/after/between simulations or which invoke a simulation. They
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simulation. They are instantiated from within the Input class,
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are usually instantiated from within the Input class, its ``command``
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invoked, then immediately destructed.
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method invoked, and then immediately destructed.
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- The Finish class is instantiated to print statistics to the screen
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- The Finish class is instantiated to print statistics to the screen
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after a simulation is performed, by commands like run and minimize.
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after a simulation is performed, by commands like run and minimize.
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@ -1,14 +1,15 @@
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Input script command style
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Input script command style
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==========================
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==========================
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New commands can be added to LAMMPS input scripts by adding new
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New commands can be added to LAMMPS input scripts by adding new classes
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classes that have a "command" method. For example, the create_atoms,
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that are derived from the Command class and thus must have a "command"
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read_data, velocity, and run commands are all implemented in this
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method. For example, the create_atoms, read_data, velocity, and run
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fashion. When such a command is encountered in the LAMMPS input
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commands are all implemented in this fashion. When such a command is
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script, LAMMPS simply creates a class with the corresponding name,
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encountered in the LAMMPS input script, LAMMPS simply creates a class
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invokes the "command" method of the class, and passes it the arguments
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instance with the corresponding name, invokes the "command" method of
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from the input script. The command method can perform whatever
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the class, and passes it the arguments from the input script. The
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operations it wishes on LAMMPS data structures.
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command method can perform whatever operations it wishes on LAMMPS data
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structures.
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The single method your new class must define is as follows:
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The single method your new class must define is as follows:
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