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manual update
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abelcarreras committed Mar 29, 2018
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9 changes: 3 additions & 6 deletions docs/symmetry_analysis.rst
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Expand Up @@ -86,12 +86,9 @@ Classify the symmetry of a list of structures is symmetry categories defined by
- structures: List of Structure type objects to be analyzed
- symmetry_to_analyze : List of symmetry operations to classify the structures into.
- shape_to_analyze: Ideal shape of the structures
- cutoff_shape: Maximum value of shape measurement (defined in shape_to_analyze) to be accepted.
Structures with a higher value will be discarded.
- symmetry_threshold: Maximum value of a symmetry measurement of a structure to consider that the
structure has the measured symmetry.
- show_plots: If True, graphical data is shown. This includes histrograms showing the distribution
of symmetry and shape measurements.
- cutoff_shape: Maximum value of shape measurement (defined in shape_to_analyze) to be accepted. Structures with a higher value will be discarded.
- symmetry_threshold: Maximum value of a symmetry measurement of a structure to consider that the structure has the measured symmetry.
- show_plots: If True, graphical data is shown. This includes histrograms showing the distribution of symmetry and shape measurements.

Exemple
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13 changes: 4 additions & 9 deletions docs/symmetry_shape.rst
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Expand Up @@ -22,10 +22,8 @@ shape calculation to perform ::
custom_atom_list=None)

- code: corresponds to the shape code available in shape manual. It depends on the number of vertices.
- central_atom: defines the atom number that will be used as central atom. Atom number uses the same rule as
:program:`shape` where the first atom is atom number 1. If central_atom is 0 no central atom will be defined.
- custom_atom_list: defines a list of atoms of the structure that will be used in the shape calculation. If this value
is None all atoms are used.
- central_atom: defines the atom number that will be used as central atom. Atom number uses the same rule as :program:`shape` where the first atom is atom number 1. If central_atom is 0 no central atom will be defined.
- custom_atom_list: defines a list of atoms of the structure that will be used in the shape calculation. If this value is None all atoms are used.

methods
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Expand Down Expand Up @@ -86,10 +84,8 @@ symmetry calculation to perform ::
- symmetry: corresponds to the symmetry operation to be measured.
- label : if True adds %label keyword to symop input (check symop manual for further information).
- connect : if True adds %connect keyword to symop input (check symop manual for further information).
- central_atom: defines the atom number that will be used as central atom. Atom number uses the same rule as
:program:`symop` where the first atom is atom number 1. If central_atom is 0 no central atom will be defined.
- custom_atom_list: defines a list of atoms of the structure that will be used in the shape calculation. If this value
is None all atoms are used.
- central_atom: defines the atom number that will be used as central atom. Atom number uses the same rule as :program:`symop` where the first atom is atom number 1. If central_atom is 0 no central atom will be defined.
- custom_atom_list: defines a list of atoms of the structure that will be used in the shape calculation. If this value is None all atoms are used.

methods
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Expand Down Expand Up @@ -125,4 +121,3 @@ example
$ measure = get_symmetry(structure, input_symop)
$ print ('The C3 symmetry measure of CH4 is {}'.format(measure))


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