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Cubic Spline Interpolation of Dynamics Structure Factors

Project 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.

Project details


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This version

0.1

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