add example with more compact initialization for scatter

This commit is contained in:
Axel Kohlmeyer
2024-04-12 23:46:35 -04:00
parent 4bd983ce6a
commit 7f68620fa9

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@ -54,8 +54,21 @@ like this:
x[3] = x coord of atom with ID 2
...
x[n3-1] = z coord of atom with ID natoms
lmp.scatter_atoms("x",1,3,x)
lmp.scatter_atoms("x", 1, 3, x)
The coordinates can also be provided as arguments to the initializer of x:
.. code-block:: python
from ctypes import c_double
natoms = 2
n3 = 3*natoms
# init in constructor
x = (n3*c_double)(0.0, 0.0, 0.0, 1.0, 1.0, 1.0)
lmp.scatter_atoms("x", 1, 3, x)
# or using a list
coords = [1.0, 2.0, 3.0, -3.0, -2.0, -1.0]
x = (c_double*len(coords))(*coords)
Alternatively, you can just change values in the vector returned by
the gather methods, since they are also ctypes vectors.