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Merge pull request #6 from pavoljuhas/fix-anaconda-url
Fix anaconda url
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README.rst

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@@ -5,38 +5,38 @@ SrMise
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`DiffPy project <http://www.diffpy.org>`_ tool for unbiased peak extraction from
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atomic pair distribution functions.
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SrMise is an implementation of the `ParSCAPE algorithm
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<https://dx.doi.org/10.1107/S2053273315005276>`_ for peak extraction from
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atomic pair distribution functions (PDFs). It is designed to function even
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when *a priori* knowledge of the physical sample is limited, utilizing the
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Akaike Information Criterion (AIC) to estimate whether peaks are
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statistically justified relative to alternate models. Three basic use cases
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are anticipated for SrMise. The first is peak fitting a user-supplied
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collections of peaks. The second is peak extraction from a PDF with no (or
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only partial) user-supplied peaks. The third is an AIC-driven multimodeling
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analysis where the output of multiple SrMise trials are ranked.
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The framework for peak extraction defines peak-like clusters within the data,
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extracts a single peak within each cluster, and iteratively combines nearby
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clusters while performing a recursive search on the residual to identify
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occluded peaks. Eventually this results in a single global cluster
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containing many peaks fit over all the data. Over- and underfitting are
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SrMise is an implementation of the `ParSCAPE algorithm
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<https://dx.doi.org/10.1107/S2053273315005276>`_ for peak extraction from
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atomic pair distribution functions (PDFs). It is designed to function even
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when *a priori* knowledge of the physical sample is limited, utilizing the
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Akaike Information Criterion (AIC) to estimate whether peaks are
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statistically justified relative to alternate models. Three basic use cases
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are anticipated for SrMise. The first is peak fitting a user-supplied
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collections of peaks. The second is peak extraction from a PDF with no (or
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only partial) user-supplied peaks. The third is an AIC-driven multimodeling
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analysis where the output of multiple SrMise trials are ranked.
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The framework for peak extraction defines peak-like clusters within the data,
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extracts a single peak within each cluster, and iteratively combines nearby
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clusters while performing a recursive search on the residual to identify
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occluded peaks. Eventually this results in a single global cluster
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containing many peaks fit over all the data. Over- and underfitting are
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discouraged by use of the AIC when adding or, during a pruning step, removing
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peaks. Termination effects, which can lead to physically spurious peaks in
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the PDF, are incorporated in the mathematical peak model and the pruning step
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attempts to remove peaks which are fit better as termination ripples due to
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another peak.
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Where possible, SrMise provides physically reasonable default values
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for extraction parameters. However, the PDF baseline should be estimated by
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the user before extraction, or by performing provisional peak extraction with
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varying baseline parameters. The package defines a linear (crystalline)
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baseline, arbitrary polynomial baseline, a spherical nanoparticle baseline,
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and an arbitrary baseline interpolated from a list of user-supplied values.
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In addition, PDFs with accurate experimentally-determined uncertainties are
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necessary to provide the most reliable results, but historically such PDFs
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are rare. In the absence of accurate uncertainties an *ad hoc* uncertainty
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must be specified.
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peaks. Termination effects, which can lead to physically spurious peaks in
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the PDF, are incorporated in the mathematical peak model and the pruning step
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attempts to remove peaks which are fit better as termination ripples due to
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another peak.
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Where possible, SrMise provides physically reasonable default values
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for extraction parameters. However, the PDF baseline should be estimated by
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the user before extraction, or by performing provisional peak extraction with
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varying baseline parameters. The package defines a linear (crystalline)
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baseline, arbitrary polynomial baseline, a spherical nanoparticle baseline,
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and an arbitrary baseline interpolated from a list of user-supplied values.
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In addition, PDFs with accurate experimentally-determined uncertainties are
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necessary to provide the most reliable results, but historically such PDFs
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are rare. In the absence of accurate uncertainties an *ad hoc* uncertainty
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must be specified.
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For more information about SrMise, see the users manual at
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http://diffpy.github.io/diffpy.srmise.
@@ -65,7 +65,7 @@ individual and/or academic use, but some also have commercial version. Links to
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executables, installation instructions, and licensing information
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for some popular options are listed below.
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* `Anaconda <http://www.continuum.io/downloads>`_
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* `Anaconda <https://www.anaconda.com/download>`_
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* `Enthought Canopy <https://www.enthought.com/products/canopy/>`_
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* `Python(x,y) <https://code.google.com/p/pythonxy/>`_
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* `WinPython <http://winpython.github.io>`_
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The simplest way to obtain diffpy.srmise on Mac OS X systems
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is using ``pip`` to download and install the latest release from
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`PyPI <https://pypi.python.org>`_. ::
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`PyPI <https://pypi.python.org>`_. ::
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sudo pip install diffpy.srmise
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sudo python setup.py install
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This installs diffpy.srmise for all users in the default system location. If
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administrator (root) access is not available, see the usage info from
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``python setup.py install --help`` for options to install to user-writable
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This installs diffpy.srmise for all users in the default system location. If
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administrator (root) access is not available, see the usage info from
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``python setup.py install --help`` for options to install to user-writable
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directories.
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The simplest way to obtain diffpy.srmise on Linux systems
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is using ``pip`` to download and install the latest release from the
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`PyPI <https://pypi.python.org>`_. ::
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`PyPI <https://pypi.python.org>`_. ::
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sudo pip install diffpy.srmise
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sudo python setup.py install
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This installs diffpy.srmise for all users in the default system location. If
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administrator (root) access is not available, see the usage info from
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``python setup.py install --help`` for options to install to user-writable
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directories.
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This installs diffpy.srmise for all users in the default system location. If
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administrator (root) access is not available, see the usage info from
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``python setup.py install --help`` for options to install to user-writable
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directories.
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DEVELOPMENT
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===========
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diffpy.srmise is open-source software developed with support of the Center of
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Research Excellence in Complex Materials at Michigan State University, in
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cooperation with the DiffPy-CMI complex modeling initiative at the Brookhaven
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National Laboratory. The diffpy.srmise sources are hosted at
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https://github.com/diffpy/diffpy.srmise.
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diffpy.srmise is open-source software developed with support of the Center of
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Research Excellence in Complex Materials at Michigan State University, in
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cooperation with the DiffPy-CMI complex modeling initiative at the Brookhaven
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National Laboratory. The diffpy.srmise sources are hosted at
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https://github.com/diffpy/diffpy.srmise.
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Feel free to fork the project and contribute. To install diffpy.srmise in a
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development mode, with its sources being directly used by Python rather than
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copied to a package directory, use ::
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Feel free to fork the project and contribute. To install diffpy.srmise in a
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development mode, with its sources being directly used by Python rather than
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copied to a package directory, use ::
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python setup.py develop --user
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