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Actualització manual
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perealemany committed Jun 17, 2020
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23 changes: 14 additions & 9 deletions docs/introduction.rst
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Expand Up @@ -49,7 +49,7 @@ If both the problem and the reference structures Q and P are defined as a set of
define the shape measure simply as:

.. image:: CShM_eq.png
:height: 100px
:height: 105px
:align: center

where N is the number of vertices in the structures we are comparing, q\ :sub:`i`\ and
Expand All @@ -63,7 +63,7 @@ with respect to all possible ways to label the N vertices in the reference struc
also needed.

From the definition of S\ :sub:`P`\ (Q) it follows that if Q and P have exactly the same shape,
then S\ :sub:`P`\ (Q)=0. Since S\ :sub:`P`\ (Q) is always positive, the larger its value, the
then S\ :sub:`P`\ (Q) = 0. Since S\ :sub:`P`\ (Q) is always positive, the larger its value, the
less similar is Q to the ideal shape P. It can be shown that the maximum value for
S\ :sub:`P`\ (Q) is 100, corresponding to the unphysical situation for which all vertices
of Q collapse into a single point. A more detailed description of continuous shape measures and
Expand Down Expand Up @@ -98,17 +98,22 @@ To define a continuous measure for the degree of symmetry of an object one may p
in the same way as for the definition of CShMs. The final result for the symmetry measure
with respect to a given point symmetry group G, denoted as S\ :sub:`G`\ (Q), yields an expression
totally analogous to the equation above, in which Q refers again to the problem structure,
but where P is now the G-symmetric structure closest to Q. The minimization process in this
case refers to the relative position of the two structures (translation), the orientation
of the symmetry elements for the reference G-symmetric structure P, the scale factor, and again
the labeling of vertices of the symmetric structure. Note that although the same equation may be
used both to define shape and symmetry measures, there is a fundamental difference between the
but where P is now the G-symmetric structure closest to Q:

.. image:: CSM_eq.png
:height: 90px
:align: center

The minimization process in this case refers to the relative position of the two structures (translation),
the orientation of the symmetry elements for the reference G-symmetric structure P, the scale factor,
and again, the labeling of vertices of the symmetric structure. Note that although the same equation may
be used both to define shape and symmetry measures, there is a fundamental difference between the
two procedures: while in computing a shape measure we know in advance the reference object
P\ :sub:`0`\ , in the case of symmetry measures the shape of the closest G-symmetric structure
is, in principle, previously unknown and must be found in the procedure of computing S\ :sub:`G`\ (Q).

Consider, for instance that we would like to measure the rectangular symmetry for a given general
quadrangle. Besides optimizing to seek for the translation, rotation and scaling that leads to the
quadrangle. Besides optimizing to seek for the translation, rotation, and scaling that leads to the
optimal overlap of our quadrangle Q with a particular rectangle P as in a shape measure, we will need
to consider also which is the ratio between the side lengths of best matching rectangle and
optimize also with respect to this parameter.
Expand All @@ -121,7 +126,7 @@ Although this additional optimization process may seem difficult to generalize f
given symmetry group, it has been shown that it is possible to do it efficiently
using either the folding–unfolding algorithm or via the calculation of intermediate symmetry
operation measures. As in the case of shape measures, the values of CSMs are also limited
between 0 and 100, with S\ :sub:`G`\ (Q)=0, meaning that Q is a G-symmetric shape. A more detailed
between 0 and 100, with S\ :sub:`G`\ (Q) = 0, meaning that Q is a G-symmetric shape. A more detailed
description of continuous shape measures and some of their applications in chemistry may be found
in the following references: [CSM]_.

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