Adding py links to python scatter
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@ -23,11 +23,13 @@ passed by all calling processors, to individual atoms, which may be
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owned by different processors.
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Note that the data returned by the gather methods,
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e.g. :code:`gather_atoms("x")`, is different from the data structure returned
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by :code:`extract_atom("x")` in four ways. (1) :code:`gather_atoms()` returns a
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vector which you index as x[i]; :code:`extract_atom()` returns an array
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which you index as x[i][j]. (2) :code:`gather_atoms()` orders the atoms
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by atom ID while :code:`extract_atom()` does not. (3) :code:`gather_atoms()` returns
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e.g. :py:meth:`gather_atoms("x") <lammps.lammps.gather_atoms()>`, is
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different from the data structure returned by
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:py:meth:`extract_atom("x") <lammps.lammps.extract_atom()>` in four ways.
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(1) :code:`gather_atoms()` returns a vector which you index as x[i];
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:code:`extract_atom()` returns an array which you index as x[i][j].
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(2) :code:`gather_atoms()` orders the atoms by atom ID while
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:code:`extract_atom()` does not. (3) :code:`gather_atoms()` returns
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a list of all atoms in the simulation; :code:`extract_atoms()` returns just
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the atoms local to each processor. (4) Finally, the :code:`gather_atoms()`
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data structure is a copy of the atom coords stored internally in
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@ -35,8 +37,8 @@ LAMMPS, whereas :code:`extract_atom()` returns an array that effectively
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points directly to the internal data. This means you can change
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values inside LAMMPS from Python by assigning a new values to the
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:code:`extract_atom()` array. To do this with the :code:`gather_atoms()` vector, you
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need to change values in the vector, then invoke the :code:`scatter_atoms()`
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method.
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need to change values in the vector, then invoke the
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:py:meth:`scatter_atoms("x") <lammps.lammps.scatter_atoms()>` method.
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For the scatter methods, the array of coordinates passed to must be a
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ctypes vector of ints or doubles, allocated and initialized something
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