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340 Commits

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Author SHA1 Message Date
Maarten L. Hekkelman
722c616a3e Merge branch 'develop' of github.com:PDB-REDO/dssp into develop 2023-07-17 10:41:08 +02:00
Maarten L. Hekkelman
b3fe31c256 clean up 2023-07-17 10:40:11 +02:00
Maarten L. Hekkelman
78d8fee701 clean up 2023-07-17 10:35:07 +02:00
Stephen Turner
24c657e5ce documentation 2023-07-14 11:34:32 -04:00
Stephen Turner
a25e6c03a4 ignore files that change so can use cache 2023-07-14 11:34:19 -04:00
Stephen Turner
2a8f39b032 Dockerfile 2023-07-14 11:34:09 -04:00
Maarten L. Hekkelman
18a6336a9e Fixed unit tests 2023-06-21 14:24:00 +02:00
Maarten L. Hekkelman
4af95fcf3b Fixed stupid copy/paste error in dssp-extension.dic 2023-06-21 14:23:41 +02:00
Maarten L. Hekkelman
80fd360e39 Install dssp-extension at correct location... again 2023-06-21 08:53:26 +02:00
Maarten L. Hekkelman
b74eed136e Remove dssp_data_dir again, not needed 2023-06-20 16:56:42 +02:00
Maarten L. Hekkelman
e3fa4ec57f installing dssp-extension 2023-06-20 16:35:47 +02:00
Maarten L. Hekkelman
bd7431ae99 make extensions.dic visible for client 2023-06-20 14:07:16 +02:00
Maarten L. Hekkelman
04d90a9f7e install dssp-extension.dic file 2023-06-20 13:08:07 +02:00
Maarten L. Hekkelman
544d81543d Write correct version number in legacy files 2023-06-20 11:52:53 +02:00
Maarten L. Hekkelman
1e06ae5698 clean up code 2023-06-20 10:25:06 +02:00
Maarten L. Hekkelman
68b0d48082 Version bump 2023-06-20 10:23:01 +02:00
Maarten L. Hekkelman
8f30f594dd Remove unused header file 2023-06-20 10:22:06 +02:00
Maarten L. Hekkelman
f18f7ecb10 clean up commented code 2023-06-19 11:00:29 +02:00
Maarten L. Hekkelman
056e4f8f7a rename item from range_1 to range_id_1 
Update dictionary extensions to reflect changes in output
 2023-06-19 09:58:15 +02:00
Maarten L. Hekkelman
5fb6af0dee writing sheet info 2023-06-19 08:38:02 +02:00
Maarten L. Hekkelman
0cedf7b154 Alternate sheet writing, again 2023-06-15 10:08:38 +02:00
Maarten L. Hekkelman
7460007b73 New strand calculations 2023-06-14 16:46:25 +02:00
Maarten L. Hekkelman
49306a5709 Fix export of libcifpp dependency 2023-06-13 10:15:38 +02:00
Maarten L. Hekkelman
7a944b07bd markdown is not very trivial, and pandoc does not handle it correctly 2023-06-13 09:32:35 +02:00
Maarten L. Hekkelman
2f3528268d Update readme 2023-06-13 09:02:13 +02:00
Maarten L. Hekkelman
3056425604 split out web server 
generating documentation
version bump
 2023-06-13 08:58:14 +02:00
Maarten L. Hekkelman
fedc1c0e59 remove web server from main dssp code 
add annotation and writing to dssp library
 2023-06-12 17:13:28 +02:00
rjoosten
1cc1e91e07 Textual corrections on about and formatting corrections on download. 2023-06-12 14:54:55 +02:00
Maarten L. Hekkelman
cbf58f78a4 Fixes for web server 2023-06-12 10:37:43 +02:00
rjoosten
822438b578 Added a description of the DSSP output and some references. 2023-06-09 16:42:30 +02:00
Maarten L. Hekkelman
fad274bd12 fix link construction 2023-06-08 13:11:41 +02:00
Maarten L. Hekkelman
dcd1675430 Merge branch 'trunk' of github.com:PDB-REDO/dssp into trunk 2023-06-08 13:05:25 +02:00
Maarten L. Hekkelman
3b0f270617 check if data will fit in old format before doing calculation v4.3.1.1 2023-06-08 13:04:59 +02:00
rjoosten
66cb9f0ea2 Changed the URL for the mkdssp binary. 2023-06-08 12:01:30 +02:00
rjoosten
8aa74b981f Merge branch 'trunk' of github.com:PDB-REDO/dssp into trunk 2023-06-08 11:49:22 +02:00
rjoosten
1ef68b651c Added a licence page and updated the download page. 
The URLs pointing to individual files need to be implemented.
 2023-06-08 11:47:27 +02:00
Maarten L. Hekkelman
b87ef206a0 update changelog, version bump v4.3.1 2023-06-08 10:15:01 +02:00
Maarten L. Hekkelman
0cefe006bf don't write 0 for uncalculated accessibility 2023-06-08 09:58:52 +02:00
Maarten L. Hekkelman
9a2fc71493 Fix sheet numbering 2023-06-08 09:38:45 +02:00
Maarten L. Hekkelman
85d7b1d535 trivial optimisation in writeSheets 2023-06-08 09:06:06 +02:00
Maarten L. Hekkelman
e3923f46cd better progress 2023-06-07 19:39:01 +02:00
Maarten L. Hekkelman
a61362cff6 default is now to not calculate surface accessibility 
improve progress bar
 2023-06-07 19:30:04 +02:00
Maarten L. Hekkelman
f35e3f0ee8 revert changes 2023-06-07 19:18:03 +02:00
Maarten L. Hekkelman
aae53719bb fix in dssp-extension.dic 2023-06-07 15:00:43 +02:00
Maarten L. Hekkelman
f69c8c2b3e Avoid writing duplicate sheets 2023-06-07 13:50:58 +02:00
Maarten L. Hekkelman
c37975cef0 Use dssp-extensions.dic 2023-06-07 13:09:45 +02:00
Maarten L. Hekkelman
336ffaee1c test 2023-06-07 09:03:23 +02:00
Maarten L. Hekkelman
eb2283cc82 progress 2023-06-06 21:09:44 +02:00
Maarten L. Hekkelman
a9b0b4bf7f pipe lines 2023-06-06 21:05:26 +02:00
Maarten L. Hekkelman
95cfecd508 pre allocate memory 2023-06-06 20:24:37 +02:00