Temperatures #96
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Temperatures #96
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kay-ro
requested changes
Dec 18, 2024
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when running the
path="examples/data/lammps.h5amep"
traj= amep.load.traj(path)
tkin = amep.evaluate.Tkin(traj, nav=traj.nframes)
tkin4 = amep.evaluate.Tkin4(traj, nav=traj.nframes)
tosc = amep.evaluate.Tosc(traj, .1, nav=traj.nframes)
tconf = amep.evaluate.Tconf(traj,amep.utils.dr_wca, amep.utils.dr2_wca, nav=traj.nframes)
the shape of tkin4.frames is not just (nframes) but (nframes, nparticles) with all the same values.
| `amep.thermo.Tkin`. | ||
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| ''' | ||
| super(Tkin4, self).__init__() |
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super type causes error. please fix. Tosc?
| """Configurational temperature. | ||
| """ | ||
| def __init__( | ||
| self, traj: ParticleTrajectory, drU, dr2U, |
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please add type hints for drU and dr2U. (callable)
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| Spatial velocity correlation function for each frame. | ||
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| Returns | ||
| ------- | ||
| np.ndarray | ||
| Function value for each frame. |
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| Times at which the spatial velocity correlation | ||
| function is evaluated. | ||
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| Returns | ||
| ------- | ||
| np.ndarray | ||
| Times at which the function is evaluated. |
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| Time-averaged spatial velocity correlation function | ||
| (averaged over the given number of frames). | ||
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| Returns | ||
| ------- | ||
| np.ndarray | ||
| Time-averaged spatial velocity correlation function. |
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| Times at which the spatial velocity correlation | ||
| function is evaluated. |
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| Spatial velocity correlation function for each frame. | ||
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|
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| Time-averaged spatial velocity correlation function | ||
| (averaged over the given number of frames). | ||
|
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||
| Returns | ||
| ------- | ||
| np.ndarray | ||
| Time-averaged spatial velocity correlation function. |
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| Times at which the spatial velocity correlation | ||
| function is evaluated. |
| @property | ||
| def frames(self): | ||
| r''' | ||
| Spatial velocity correlation function for each frame. |
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Tkin, Tkin4, Tconf, and Tosc implemented. Please test the corresponding evaluate classes in detail:
amep.evaluate.Tkinamep.evaluate.Tkin4amep.evaluate.Toscamep.evaluate.TconfIf they run without any errors, please merge into develop. The new features can then be included in the next minor release.