Issue with mol.time mol.step

stefdoerr commented 4 years ago

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 commented 4 years ago

data.zip

stefdoerr commented 4 years ago

Fixed issue with step https://github.com/Acellera/moleculekit/commit/68fd75bd8d41a617d5790415dc5897985a356460

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

Acellera / moleculekit

Issue with mol.time mol.step #41