Commit Graph

61 Commits

Author SHA1 Message Date
Niels Müller
fa7e3347d9 Make sure too close XTC Files. 2019-10-18 14:43:13 +02:00
Niels Mueller
a820741ec3 Clean up Code 2019-10-08 15:08:52 +02:00
Niels Mueller
27fc2cbbcc Remove c source from index. 2019-10-08 15:05:45 +02:00
Niels Mueller
b0d373c9cb Enables time info for XTCReader 2019-10-08 15:03:40 +02:00
Niels Mueller
025cf3fe6f Add function to write/append xtc files. 2019-10-08 15:01:02 +02:00
Niels Müller
47e78cce6c Change coordinates property to positions, according to mdanalysis. 2017-11-14 13:43:59 +01:00
Niels Müller
5030322f87 Updated readme and license, cleaning up unneeded files. 2017-11-14 12:39:29 +01:00
Niels Müller
d178df5c7f Add function to read single xtc frmames. 2017-08-18 13:22:58 +02:00
Niels Müller
edc1bd759a Added option to ignore timestamps when loading xtc indexfiles. 2017-06-30 14:34:57 +02:00
Niels Müller
2f1d2e8451 Make sure to copy the right stuff to the right place! 2017-04-26 13:02:03 +02:00
Niels Müller
a012589184 So checks 2017-04-26 12:42:58 +02:00
Niels Müller
3cbbdb7c75 Deploy Script for nfsopt 2017-04-26 12:39:44 +02:00
Niels Müller
127c9c735f Ignore tmp install dir 2017-04-26 12:23:56 +02:00
Niels Müller
896b3ff900 Merge branch 'gromacs-2016' 2017-04-25 13:13:53 +02:00
Niels Müller
99ebc9134a Import exceptions from global module. 2017-04-25 13:13:15 +02:00
Niels Müller
e52768e6de Improvements! 2017-02-02 14:01:37 +01:00
Niels Müller
9453b88a88 Removed unnecessary numpy headers. 2016-11-09 13:19:28 +01:00
Niels Müller
b0bc90fa6c More topology handling. 2016-11-09 12:57:49 +01:00
Niels Müller
108200cea8 Use python array instead of numpy array for appending data. 2016-10-07 10:21:30 +02:00
Niels Müller
9cf16bc602 Enabled & functioning edrfile reader. 2016-09-27 15:46:05 +02:00
Niels Müller
db06925a0d Remove redundant basedefinitions 2016-09-27 13:59:52 +02:00
Niels Müller
80e0519942 Fix type conversion bug in xtcreader. 2016-09-27 13:50:08 +02:00
Niels Müller
ad482006b0 Switched to Headers fo the Gromacs-2016 branch. 2016-09-27 12:28:11 +02:00
Niels Müller
f4e2501142 Clarified docs. 2016-06-27 15:29:24 +02:00
Niels Müller
00e0279948 Updated readme. 2016-06-27 15:28:26 +02:00
Niels Müller
ac6681cc47 Setup.py 2016-06-22 15:23:25 +02:00
Niels Müller
64e4fe0f01 setup.py 2016-06-22 14:58:32 +02:00
Niels Müller
dcbff4173d Update setup.py 2016-06-22 14:57:43 +02:00
Niels Müller
b56bc4b41e Fixed typo. 2016-06-22 14:48:18 +02:00
Niels Müller
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
Niels Müller
d30de6e364 Short deplay script for pygmx. 2016-06-16 14:21:50 +02:00
Niels Müller
e9012cb25b Cleaned up setup.py & Readme 2016-06-16 14:21:27 +02:00
Niels Müller
cd562c269a Generate xtc index in pygmx.open if necessary. 2016-06-13 11:34:33 +02:00
Niels Müller
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
Niels Müller
b3f4de0567 Make filename a public attribute of XTCReader. 2016-06-07 16:21:36 +02:00
Niels Müller
9c00242e2c Module errors that collects all exceptions. 2016-06-07 16:20:38 +02:00
Niels Müller
0033cede6d Clean up __init__.py 2016-06-07 11:15:04 +02:00
Niels Müller
3c3c1edb34 Remove generated Cython files from index. 2016-06-07 11:08:04 +02:00
Niels Müller
f072cf3fb6 Import XTCReader in global package. 2016-06-06 17:00:02 +02:00
Niels Müller
208a51acfe Catch some possible seg faults when opening invalid xtc files. 2016-06-06 16:59:16 +02:00
Niels Müller
b16e4aac11 Deploy section added in README. 2016-06-06 14:19:22 +02:00
Niels Müller
98757efe13 Implemnted xtcindex file handling for XTCReader. 2016-06-06 13:57:19 +02:00
Niels Müller
8d3d09fcc9 Ignore Cython c files. 2016-06-03 13:06:56 +02:00
Niels Müller
76c7e793a6 Ignor only gromacs in root dir. 2016-06-03 12:35:10 +02:00
Niels Müller
a601636d55 Moved gromacs module from mdevaluate to pygmx 2016-06-03 12:34:36 +02:00
Niels Müller
eeb5c607f8 Remove enxio for now. 2016-06-02 13:51:51 +02:00
Niels Müller
ff92b01e3e Reduce verbosity when reading tpr files. 2016-04-23 19:13:39 +02:00
Niels Müller
9d47b23b0b Added conda skeleton 2016-04-23 19:06:15 +02:00
Niels Müller
585a0b0269 enxio is broken, don't build it for now 2016-04-23 18:22:13 +02:00
Niels Müller
38315a0269 Added MIT license file 2016-04-23 18:08:36 +02:00