80e0519942
Fix type conversion bug in xtcreader.
2016-09-27 13:50:08 +02:00
ad482006b0
Switched to Headers fo the Gromacs-2016 branch.
2016-09-27 12:28:11 +02:00
f4e2501142
Clarified docs.
2016-06-27 15:29:24 +02:00
b56bc4b41e
Fixed typo.
2016-06-22 14:48:18 +02:00
e280afb076
Return iterative resisue ids from tpr files.
...
Since Gromacs doesn't care about the residue number in gro files, they are
not stored in the tpr files and thus have to be reproduced by hand.
This solution increases the residue index with each new molecule.
2016-06-22 14:47:24 +02:00
cd562c269a
Generate xtc index in pygmx.open if necessary.
2016-06-13 11:34:33 +02:00
cabd68f287
Pointer was dissolved in the wrong order.
...
This led to wrong atom names and eventually to seg faults.
2016-06-09 10:50:16 +02:00
b3f4de0567
Make filename a public attribute of XTCReader.
2016-06-07 16:21:36 +02:00
9c00242e2c
Module errors that collects all exceptions.
2016-06-07 16:20:38 +02:00
0033cede6d
Clean up __init__.py
2016-06-07 11:15:04 +02:00
3c3c1edb34
Remove generated Cython files from index.
2016-06-07 11:08:04 +02:00
f072cf3fb6
Import XTCReader in global package.
2016-06-06 17:00:02 +02:00
208a51acfe
Catch some possible seg faults when opening invalid xtc files.
2016-06-06 16:59:16 +02:00
98757efe13
Implemnted xtcindex file handling for XTCReader.
2016-06-06 13:57:19 +02:00
8d3d09fcc9
Ignore Cython c files.
2016-06-03 13:06:56 +02:00
a601636d55
Moved gromacs module from mdevaluate to pygmx
2016-06-03 12:34:36 +02:00
eeb5c607f8
Remove enxio for now.
2016-06-02 13:51:51 +02:00
ff92b01e3e
Reduce verbosity when reading tpr files.
2016-04-23 19:13:39 +02:00
56c38cb46b
Bundle commit of all recent changes on pygmx.
2016-03-30 11:52:02 +02:00
21e6594c07
Use gromacs 5.1 release (instead of master)
2016-03-16 14:54:53 +01:00
58d5d3a6c4
First draft of a python wrapper for gromacs library
2016-03-16 13:07:02 +01:00
Niels Müller
Niels Müller