Update Python_execute.rst
This commit is contained in:
@ -57,34 +57,45 @@ it is possible to "compute" what the next LAMMPS command should be.
|
||||
|
||||
region box block 0 10 0 5 -0.5 0.5
|
||||
|
||||
can be executed using with the lammps AI with the following Python code if *L* is an
|
||||
can be executed using with the lammps API with the following Python code if ``lmp`` is an
|
||||
instance of :py:class:`lammps <lammps.lammps>`:
|
||||
|
||||
.. code-block:: Python
|
||||
|
||||
L.command("region box block 0 10 0 5 -0.5 0.5")
|
||||
from lammps import lammps
|
||||
|
||||
lmp = lammps()
|
||||
lmp.command("region box block 0 10 0 5 -0.5 0.5")
|
||||
|
||||
With the PyLammps interface, any LAMMPS command can be split up into arbitrary parts.
|
||||
These parts are then passed to a member function with the name of the command.
|
||||
For the ``region`` command that means the :code:`region()` method can be called.
|
||||
These parts are then passed to a member function with the name of the :doc:`command <Commands_all>`.
|
||||
For the :doc:`region <region>` command that means the :code:`region()` method can be called.
|
||||
The arguments of the command can be passed as one string, or
|
||||
individually.
|
||||
|
||||
.. code-block:: Python
|
||||
|
||||
from lammps import PyLammps
|
||||
|
||||
L = PyLammps()
|
||||
|
||||
# pass command parameters as one string
|
||||
L.region("box block 0 10 0 5 -0.5 0.5")
|
||||
|
||||
# OR pass them individually
|
||||
L.region("box block", 0, 10, 0, 5, -0.5, 0.5)
|
||||
|
||||
In this example all parameters except the first are Python floating-point literals. The
|
||||
PyLammps interface takes the entire parameter list and transparently
|
||||
merges it to a single command string.
|
||||
In the latter example, all parameters except the first are Python floating-point literals. The
|
||||
member function takes the entire parameter list and transparently merges it to a single command
|
||||
string.
|
||||
|
||||
The benefit of this approach is avoiding redundant command calls and easier
|
||||
parameterization. In the original interface parameterization this needed to be done
|
||||
manually by creating formatted strings.
|
||||
parameterization. In the lammps API parameterization needed to be done
|
||||
manually by creating formatted command strings.
|
||||
|
||||
.. code-block:: Python
|
||||
|
||||
L.command("region box block %f %f %f %f %f %f" % (xlo, xhi, ylo, yhi, zlo, zhi))
|
||||
lmp.command("region box block %f %f %f %f %f %f" % (xlo, xhi, ylo, yhi, zlo, zhi))
|
||||
|
||||
In contrast, methods of PyLammps accept parameters directly and will convert
|
||||
them automatically to a final command string.
|
||||
|
||||
Reference in New Issue
Block a user