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mcocdawc / chemcoord

A python module for manipulating cartesian and internal coordinates.
GNU Lesser General Public License v3.0
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Added arbitrary indexing for readers #11

Closed sgill2 closed 7 years ago

sgill2 commented 7 years ago

This switches the pythonic_index argument with a start_index argument for both xyz and zmatrix readers. The start_index takes any integer as an argument and causes the resulting pandas object to start indexing from the given value. This addresses #10.

The original code started with indexing at 1 unless pythonic_index=True (and didn't allow pythonic indexing for the zmatrix reader).

Also, in this PR I've changed the default indexing value to be 0, to be more pythonic (this can be easily reverted by letting start_index=1 instead as the default).

mcocdawc commented 7 years ago

Thank you very much. I had to refactor a lot in the code base, so I can't merge this pull request. In the new IO functionality it is now implemented.