=========================
Pair Analysis Calculation
=========================

A pair analysis calculator was implemented  where the atom position can be read from a POSCAR file or entered manually. The neighbor list and binning are calculated to build up the pairs list.

Example
=======

>>> from debyetools.pairanalysis import pair_analysis
>>> formula = 'AaAaBbAa'
>>> cutoff = 10
>>> basis_vectors = np.array([[0,0,0], [.5,.5,0], [.5,0,.5], [0,.5,.5]])
>>> primitive_cell = np.array([[4,0,0] ,[0,4,0] ,[0,0,4]])
>>> pa_result = pair_analysis(formula, cutoff, basis_vectors, primitive_cell)
>>> distances , num_pairs_per_formula , combs_types = pa_result
>>> print('distances | # of pairs per type')
>>> print('          | '+'  '.join(['%s' for _ in combs_types])%tuple(combs_types))
>>> for d, n in zip( distances , num_pairs_per_formula ):
...    print(' %.6f ' % (d) + '| ' + ' '.join([' %.2f' for _ in n])%tuple(n))
...
distances | # of pairs per type
          | Aa-Aa  Aa-Bb  Bb-Bb
 2.828427 |  6.00  6.00  0.00
 4.000000 |  4.50  0.00  1.50
 4.898979 |  12.00  12.00  0.00
 5.656854 |  9.00  0.00  3.00
 6.324555 |  12.00  12.00  0.00
 6.928203 |  6.00  0.00  2.00
 7.483315 |  24.00  24.00  0.00
 8.000000 |  4.50  0.00  1.50
 8.485281 |  18.00  18.00  0.00
 8.944272 |  18.00  0.00  6.00
 9.380832 |  12.00  12.00  0.00
 9.797959 |  18.00  0.00  6.00

Source code
===========
.. currentmodule:: debyetools.pairanalysis

.. automodule:: debyetools.pairanalysis
    :members: