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Refs #9801 Fix rst file syntax
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jmborr committed Jul 2, 2014
1 parent 505f958 commit f0e3188
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Showing 2 changed files with 17 additions and 14 deletions.
Expand Up @@ -12,8 +12,8 @@ def category(self):
def name(self):
return 'DSFinterp'

def summmary(self):
return "Given a set of parameter values {:math:`T_i`} and corresponding structure factors {:math:`S(Q,E,T_i)`}, thisalgorithm interpolates :math:`S(Q,E,T)` for any value of parameter T within the range spanned by the {:math:`T_i`} set."
def summary(self):
return 'Given a set of parameter values {Ti} and corresponding structure factors S(Q,E,Ti), this algorithm interpolates S(Q,E,T) for any value of parameter T within the range spanned by the {Ti} set.'

def PyInit(self):
arrvalidator = StringArrayMandatoryValidator()
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27 changes: 15 additions & 12 deletions Code/Mantid/docs/source/algorithms/DSFinterp-v1.rst
Expand Up @@ -9,26 +9,20 @@
Description
-----------

Summary
#######

Given a set of parameter values {:math:`T_i`} and corresponding structure factors {:math:`S(Q,E,T_i)`}, this
algorithm interpolates :math:`S(Q,E,T)` for any value of parameter T within the range spanned by the {:math:`T_i`} set.

Usage
#####
^^^^^

DSFinterp(Workspaces, OutputWorkspaces, [LoadErrors], [ParameterValues], [LocalRegression], [RegressionWindow], [RegressionType], TargetParameters], [Version])

Required
########
^^^^^^^^

This algorithm requires python package `dsfinterp <https://github.com/camm-sns/dsfinterp>`_, available at the
`python package index <https://pypi.python.org/pypi/dsfinterp>`_.
If the package is not present, this algorithm will not be available. To install, type in a terminal 'sudo pip install dsfinterp'

Details
#######
^^^^^^^

For every "dynamical channel" defined by one particular (Q,E) pair, the sequence of scalars
{:math:`{S_i \equiv S(Q,E,T_i)}`} ordered by increasing value of T is interpolated
Expand All @@ -43,6 +37,9 @@ For more details on the construction of the spline, see `UnivariateSpline <http:

.. figure:: /images/DSFinterp_local_regression.png
:alt: DSFinterp_local_regression.png
:width: 600pt
:height: 400pt
:align: center

Local quadratic regression of windowsize w=7 starting at index n=2

Expand All @@ -61,22 +58,28 @@ We use the {:math:`F(T_i)`} values and {:math:`e_i`} errors to produce a smooth
as well as expected errors at any :math:`T` value.

Example
#######
^^^^^^^

Our example system is a simulation of a small crystal of octa-methyl `silsesqioxane <http://www.en.wikipedia.org/wiki/Silsesquioxane>`_ molecules.
A total of 26 molecular dynamics simulations were performed under different values of the energy barrier
to methyl rotations, :math:`K`. Dynamics structure factors S(Q,E) were derived from each simulation.

.. figure:: /images/DSFinterp_fig3.png
:alt: DSFinterp_fig3.png

:width: 600pt
:height: 400pt
:align: center

Interpolated spline (solid line) with associated errors at one (Q,E) dynamical channel. Red dots are values from the simulation used to construct the spline.

There are as many splines as dynamical channels. The algorithm gathers the interpolations
for each channel and aggregates them into an interpolated structure factor.

.. figure: /images/DSFinterp_fig4.png
.. figure:: /images/DSFinterp_fig4.png
:alt: DSFinterp_fig4.png
:width: 600pt
:height: 400pt
:align: center

Interpolated structure factor :math:`S(K,E|Q)`, in logarithm scaling, at fixed :math:`Q=0.9A^{-1}`.

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