djay0529 / mdanalysis

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ChainReader support for timeseries #131

Open GoogleCodeExporter opened 9 years ago

GoogleCodeExporter commented 9 years ago
I have a large quantity of dcd files are read through chainreader. I want to do 
some timeseries analysis based on it but it seems chainreader hasn't 
implemented timeseries. I can loop through each trajectory but I think it might 
be handy and more comprehensive to get it work like what is handled in correl 
module in charmm.

What steps will reproduce the problem?
1. u = Universe(psffl, ['1.dcd','2.dcd','3.dcd'])
2.sel = u.selectAtoms(SELECTION TEXT)
3.ret = u.trajectory.timeseries(sel,skip=10)

What is the expected output? What do you see instead?
I want it to return a numpy array of the coordinates of selected atoms
but get
AttributeError: 'ChainReader' object has no attribute 'timeseries'

Please use labels and text to provide additional information.

Original issue reported on code.google.com by jjlight...@gmail.com on 16 Apr 2013 at 11:00

GoogleCodeExporter commented 9 years ago
Hi Jinju,

It would be nice to have the ChainReader work with underlying 
DCDReader.timeseries. You'd have to check that each trajectory can do 
timeseries, collect the individual output arrays, and the numpy.concat (or 
similar) the arrays. Should be doable. Do you want to try to implement this?

Oliver

Original comment by orbeckst on 17 Apr 2013 at 1:07

GoogleCodeExporter commented 9 years ago
Good. I will work on it.

Jinju

Original comment by jjlight...@gmail.com on 18 Apr 2013 at 5:29

GoogleCodeExporter commented 9 years ago

Original comment by orbeckst on 18 Apr 2013 at 5:30

GoogleCodeExporter commented 9 years ago
Hello,

Has this issue been addressed yet?

Thanks a lot!

Original comment by ardita.s...@gmail.com on 12 Feb 2014 at 3:36

GoogleCodeExporter commented 9 years ago
Hi Ardita,

As far as I know nothing has happened on this issue in a while. I reset its 
status to make thus clear and if anyone wants to work on it they can say so 
here. 

Oliver

Original comment by orbeckst on 12 Feb 2014 at 4:34