Include mass weigthing for VP for average mapping scheme #1
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I added a few things such as inclusion of masses into the routine. Also changed the variable names to resemble more physical quantities.
The biggest thing is if the masses need to be weighted by their mapping_matrix component. I added a new commit to do this but see if it makes sense
| @@ -26,6 +26,7 @@ def __init__( | |||
| n_beads: int = 2, | |||
| volume: float = 10, | |||
| mapping: str = "slice", | |||
| masses: np.ndarray = None, | |||
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I think it would be appropriate to have a mass index in case beads are not all the same
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I agree. I just find it confusing, that they keyword "None" actually corresponds to an array of ones.
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I was a little distracted the last few days. Sorry about that. I agree with most of the changes you made. I also made a little adjustment to the mass calculation of a CG bead. I used the one defined by Noid in Eq. 29 in the MS-CG I paper. They write that this equation has to be fulfilled by a CG model which is consistent with a refrence model. Having said that, it changes the absolute value of the vibrational power, but the same optimal mapping scheme gets identified as with your previous calculation. |
Title says it all