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The calculation of the diffusion coefficient should be moved to a new @staticmethod (see bellow). https://github.com/phydev/trajpy/blob/562415b0f35976c726df7fc8daa773dacca7fb2c/trajpy/trajpy.py#L74
@staticmethod
@staticmethod def diffusivity_(msd, timelag, ndim): """" :param msd: ensemble averaged mean squared displacement :param timelag: time-lag :param ndim: number of dimensions :return diffusivity: short-time diffusion coefficient D """" diffusivity = Trajectory.anomalous_exponent_(msd[:10], timelag[:10]) / (2*n) return diffusivity
The text was updated successfully, but these errors were encountered:
Diffusivity should be generalized with Green-Kubo relation.
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green-kubo implemented #28
97e8208
4e620cb
Commit 4e620cb: added three new functions to the class Trajectory in order to compute the Green-Kubo relation:
A new test covering the new functions was added to tests/computing_features.py
phydev
Successfully merging a pull request may close this issue.
The calculation of the diffusion coefficient should be moved to a new
@staticmethod
(see bellow).https://github.com/phydev/trajpy/blob/562415b0f35976c726df7fc8daa773dacca7fb2c/trajpy/trajpy.py#L74
The text was updated successfully, but these errors were encountered: