Metadata-Version: 1.1
Name: dsfinterp
Version: 0.1
Summary: Cubic Spline Interpolation of Dynamics Structure Factors
Home-page: https://github.com/camm-sns/dsfinterp
Author: Jose Borreguero
Author-email: jose@borreguero.com
License: UNKNOWN
Download-URL: http://pypi.python.org/pypi/dsfinterp
Description: dsfinterp
        =========
        
        Summary
        =======
        Cubic Spline Interpolationf of Dynamics Structure Factors S(Q,E,f) as a function of a parameter "f".
        
        Details
        =======
        
        Given a discrete series of Dynamics Structure Factors S_i(Q,E) that
        depends on an extra parameter "f", S_i(Q,E) = S(Q,E,f_i), construct
        and object that returns S(Q,E) for any value of f in the range 
        [min({f_i} }, max( {f_i} )].
        
        Parameter "f" can be an environment variable such as Temperature or an
        "internal" parameter, such as a component of a force-field.
        
        This interpolator is geared towards determination of S(Q,E,f) using a
        series { S_i(Q,E) } computed from molecular dynamics simulations,
        although the series could be generated from experiments, too.
        
        If the { S_i(Q,E) } do not have associated errors, as it is the case
        when computed from simulations, an error will be estimated by a
        running regression of the S_i(Q,E) versus f. Thus, the object will
        return S(Q,E) and and associated error(Q,E) any value of f in the
        allowed range.
        
Keywords: AMBER,mdend,energy,molecular dynamics
Platform: UNKNOWN
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 2.7
Classifier: Development Status :: 4 - Beta
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Classifier: Topic :: Scientific/Engineering :: Physics
