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Issue with mol.time mol.step #41

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stefdoerr opened this issue Nov 27, 2019 · 2 comments
Open

Issue with mol.time mol.step #41

stefdoerr opened this issue Nov 27, 2019 · 2 comments
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@stefdoerr
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In [33]: mol.step                                                                                                                                                     
Out[33]: 
array([ 85899345930, 171798691870, 257698037810, 343597383750,
       429496729690, 515396075630, 601295421570, 687194767510,
       773094113450, 858993459390,            0,            0,
                  0,            0,            0,            0,
                  0,            0,            0,            0])

In [34]: mol.time                                                                                                                                                     
Out[34]: 
array([ 0.04      ,  0.08      ,  0.12      ,  0.16      ,  0.2       ,
        0.23999999,  0.28      ,  0.31999999,  0.36000001,  0.40000001,
        0.44      ,  0.47999999,  0.51999998,  0.56      ,  0.60000002,
        0.63999999,  0.68000001,  0.72000003,  0.75999999,  0.80000001], dtype=float32)

mol.time should be somehow rounded?
mol.step seems wrong. Need to fix the XTC reader

@stefdoerr stefdoerr added the bug Something isn't working label Nov 27, 2019
@stefdoerr stefdoerr self-assigned this Nov 27, 2019
@stefdoerr
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data.zip

@stefdoerr
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Fixed issue with step
68fd75b

Issue with time will need some thinking. I think XTC reader returns precision

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