Anatoly [Fri, 12 Mar 2021 15:02:09 +0000 (18:02 +0300)]
- fixed vector multipl for normal
Anatoly [Thu, 25 Feb 2021 12:24:52 +0000 (15:24 +0300)]
- trimmed the output format
frame # <number>
color # <number> yes/no (to peptide) a12 b12 n12 <number_of_beta_sheets>
[ avg. angles a12b12n12 (x6) each beta set next] yes/no (color stack)
[color numbers] yes/no (dipole vs. beta) [avg.angle rest_angles]
Anatoly [Thu, 18 Feb 2021 11:51:08 +0000 (14:51 +0300)]
- fixed an issue with output and color stacking
- color stacking is not symmetrical
Anatoly [Thu, 18 Feb 2021 10:33:05 +0000 (13:33 +0300)]
- potentially fixed neighbor color stacking
Anatoly [Wed, 17 Feb 2021 13:03:24 +0000 (16:03 +0300)]
- added massCharge data for dipole evaluation
- added dipole RVec eval. and dipole vs. beta angles' eval.
- fixed a bug where colors eval.ed only based on 1st colorAnglesPairs
- deleted unused neighbour search impl.
- slightly changed output data style
Anatoly [Tue, 27 Oct 2020 13:20:29 +0000 (16:20 +0300)]
- fixed a bug with output dublication
Anatoly [Tue, 27 Oct 2020 13:07:33 +0000 (16:07 +0300)]
- implemented an optimization of pre-search names->index for the vectors
- added color stacking search and its output
Anatoly [Fri, 23 Oct 2020 09:46:31 +0000 (12:46 +0300)]
- added fr.time to output
Anatoly [Fri, 23 Oct 2020 09:43:50 +0000 (12:43 +0300)]
- std::setw(20/10 to 30)
Anatoly [Fri, 23 Oct 2020 09:41:26 +0000 (12:41 +0300)]
- setprec...(2)
Anatoly [Fri, 23 Oct 2020 09:33:15 +0000 (12:33 +0300)]
- added pbc.h
Anatoly [Fri, 23 Oct 2020 09:31:10 +0000 (12:31 +0300)]
- fixed setprec...(3 to 5)
- added pbc_dx()
- added some "safe-pillow" output
Anatoly [Wed, 21 Oct 2020 16:16:56 +0000 (19:16 +0300)]
- output fixes
Anatoly [Wed, 21 Oct 2020 16:06:29 +0000 (19:06 +0300)]
- minor change
Anatoly [Wed, 21 Oct 2020 15:50:50 +0000 (18:50 +0300)]
- working V without debug "*9000"
Anatoly [Wed, 21 Oct 2020 15:49:41 +0000 (18:49 +0300)]
- changed output
Anatoly [Wed, 21 Oct 2020 15:47:36 +0000 (18:47 +0300)]
- changed setw(7 to 8)
Anatoly [Wed, 21 Oct 2020 15:38:31 +0000 (18:38 +0300)]
- probably working V
Anatoly [Wed, 21 Oct 2020 15:34:35 +0000 (18:34 +0300)]
- debug
Anatoly [Wed, 21 Oct 2020 15:32:35 +0000 (18:32 +0300)]
- debug
Anatoly [Wed, 21 Oct 2020 15:30:27 +0000 (18:30 +0300)]
- fixed indexCA bug
Anatoly [Wed, 21 Oct 2020 15:29:14 +0000 (18:29 +0300)]
- debug
Anatoly [Wed, 21 Oct 2020 15:26:42 +0000 (18:26 +0300)]
- fixed a betaListDigestion bug
Anatoly [Wed, 21 Oct 2020 15:24:25 +0000 (18:24 +0300)]
- debug
Anatoly [Wed, 21 Oct 2020 15:21:37 +0000 (18:21 +0300)]
- debug
Anatoly [Wed, 21 Oct 2020 15:18:22 +0000 (18:18 +0300)]
- debug
Anatoly [Wed, 21 Oct 2020 15:17:39 +0000 (18:17 +0300)]
- debug
Anatoly [Wed, 21 Oct 2020 15:16:46 +0000 (18:16 +0300)]
- debug
Anatoly [Wed, 21 Oct 2020 15:14:03 +0000 (18:14 +0300)]
- fixed a bug with sel_[1 and 2]
Anatoly [Wed, 21 Oct 2020 15:08:48 +0000 (18:08 +0300)]
-debug
Anatoly [Wed, 21 Oct 2020 15:06:50 +0000 (18:06 +0300)]
- debug
Anatoly [Wed, 21 Oct 2020 15:03:09 +0000 (18:03 +0300)]
- debug
Anatoly [Wed, 21 Oct 2020 14:59:47 +0000 (17:59 +0300)]
- debug
Anatoly [Wed, 21 Oct 2020 14:57:01 +0000 (17:57 +0300)]
- debug
Anatoly [Wed, 21 Oct 2020 14:54:45 +0000 (17:54 +0300)]
- debug
Anatoly [Wed, 21 Oct 2020 14:52:32 +0000 (17:52 +0300)]
- debug
Anatoly [Wed, 21 Oct 2020 14:50:30 +0000 (17:50 +0300)]
- debug
Anatoly [Wed, 21 Oct 2020 14:46:10 +0000 (17:46 +0300)]
- debug
Anatoly [Wed, 21 Oct 2020 14:44:42 +0000 (17:44 +0300)]
- debug
Anatoly [Wed, 21 Oct 2020 14:41:38 +0000 (17:41 +0300)]
- fixed a bug with not full traj frame
Anatoly [Wed, 21 Oct 2020 14:38:46 +0000 (17:38 +0300)]
- debug
Anatoly [Wed, 21 Oct 2020 14:36:27 +0000 (17:36 +0300)]
- debug
Anatoly [Wed, 21 Oct 2020 14:35:16 +0000 (17:35 +0300)]
- debug
Anatoly [Wed, 21 Oct 2020 14:34:34 +0000 (17:34 +0300)]
- debug
Anatoly [Wed, 21 Oct 2020 14:31:02 +0000 (17:31 +0300)]
- debug
Anatoly [Wed, 21 Oct 2020 14:28:33 +0000 (17:28 +0300)]
- debug
Anatoly [Wed, 21 Oct 2020 14:23:48 +0000 (17:23 +0300)]
- debug
Anatoly [Wed, 21 Oct 2020 14:22:34 +0000 (17:22 +0300)]
- debaug
Anatoly [Wed, 21 Oct 2020 14:19:28 +0000 (17:19 +0300)]
- debug -nan
Anatoly [Wed, 21 Oct 2020 14:14:53 +0000 (17:14 +0300)]
- debug
Anatoly [Wed, 21 Oct 2020 14:13:32 +0000 (17:13 +0300)]
- debug
Anatoly [Wed, 21 Oct 2020 14:12:09 +0000 (17:12 +0300)]
- removed OpenMP
Anatoly [Wed, 21 Oct 2020 14:10:16 +0000 (17:10 +0300)]
- debug
Anatoly [Wed, 21 Oct 2020 14:07:32 +0000 (17:07 +0300)]
- fixed ate to app
Anatoly [Wed, 21 Oct 2020 14:06:24 +0000 (17:06 +0300)]
- fixed a bug with rewriting data
Anatoly [Wed, 21 Oct 2020 14:03:57 +0000 (17:03 +0300)]
- output debug
Anatoly [Wed, 21 Oct 2020 13:58:58 +0000 (16:58 +0300)]
- debug
Anatoly [Wed, 21 Oct 2020 13:50:05 +0000 (16:50 +0300)]
- debug
Anatoly [Wed, 21 Oct 2020 13:47:42 +0000 (16:47 +0300)]
- debug
Anatoly [Wed, 21 Oct 2020 13:46:07 +0000 (16:46 +0300)]
- debug
Anatoly [Wed, 21 Oct 2020 13:44:27 +0000 (16:44 +0300)]
- debug
Anatoly [Wed, 21 Oct 2020 13:38:45 +0000 (16:38 +0300)]
- debug
Anatoly [Wed, 21 Oct 2020 13:21:35 +0000 (16:21 +0300)]
- debug
Anatoly [Wed, 21 Oct 2020 13:19:45 +0000 (16:19 +0300)]
- debug
Anatoly [Wed, 21 Oct 2020 13:17:04 +0000 (16:17 +0300)]
- debug
Anatoly [Wed, 21 Oct 2020 13:15:32 +0000 (16:15 +0300)]
- debug
Anatoly [Wed, 21 Oct 2020 13:12:33 +0000 (16:12 +0300)]
- debug
Anatoly [Wed, 21 Oct 2020 13:09:25 +0000 (16:09 +0300)]
- debug
Anatoly [Wed, 21 Oct 2020 13:07:40 +0000 (16:07 +0300)]
- debug
Anatoly [Wed, 21 Oct 2020 13:05:36 +0000 (16:05 +0300)]
- debug
Anatoly [Wed, 21 Oct 2020 13:04:53 +0000 (16:04 +0300)]
- debug
Anatoly [Wed, 21 Oct 2020 13:02:51 +0000 (16:02 +0300)]
- debug
Anatoly [Wed, 21 Oct 2020 13:01:08 +0000 (16:01 +0300)]
- debug
Anatoly [Wed, 21 Oct 2020 12:59:53 +0000 (15:59 +0300)]
- debug
Anatoly [Wed, 21 Oct 2020 12:58:48 +0000 (15:58 +0300)]
- debug
Anatoly [Wed, 21 Oct 2020 12:56:59 +0000 (15:56 +0300)]
- debug
Anatoly [Wed, 21 Oct 2020 12:54:59 +0000 (15:54 +0300)]
- debug
Anatoly [Wed, 21 Oct 2020 12:44:11 +0000 (15:44 +0300)]
- debug
Anatoly [Wed, 21 Oct 2020 12:43:02 +0000 (15:43 +0300)]
- debug
Anatoly [Wed, 21 Oct 2020 12:27:25 +0000 (15:27 +0300)]
- debug
Anatoly [Wed, 21 Oct 2020 12:25:23 +0000 (15:25 +0300)]
- debug
Anatoly [Wed, 21 Oct 2020 12:24:11 +0000 (15:24 +0300)]
- debug
Anatoly [Wed, 21 Oct 2020 12:21:37 +0000 (15:21 +0300)]
- debug
Anatoly [Wed, 21 Oct 2020 12:16:55 +0000 (15:16 +0300)]
- debug
Anatoly [Wed, 21 Oct 2020 12:15:37 +0000 (15:15 +0300)]
- debug
Anatoly [Wed, 21 Oct 2020 12:11:04 +0000 (15:11 +0300)]
- debug
Anatoly [Wed, 21 Oct 2020 12:09:48 +0000 (15:09 +0300)]
- clean-up
Anatoly [Wed, 21 Oct 2020 12:09:19 +0000 (15:09 +0300)]
- fixed infinite pairSearch restart
Anatoly [Wed, 21 Oct 2020 12:05:03 +0000 (15:05 +0300)]
- debug
Anatoly [Wed, 21 Oct 2020 12:02:00 +0000 (15:02 +0300)]
- ref instead of test
Anatoly [Wed, 21 Oct 2020 11:55:01 +0000 (14:55 +0300)]
- fixed atom names for colors
Anatoly [Wed, 21 Oct 2020 11:50:11 +0000 (14:50 +0300)]
- debug
Anatoly [Wed, 21 Oct 2020 11:43:33 +0000 (14:43 +0300)]
- debug
Anatoly [Wed, 21 Oct 2020 11:38:49 +0000 (14:38 +0300)]
- +0 instead of -1
Anatoly [Wed, 21 Oct 2020 11:37:43 +0000 (14:37 +0300)]
- resind starts from 0
Anatoly [Wed, 21 Oct 2020 11:36:25 +0000 (14:36 +0300)]
- debug
Anatoly [Wed, 21 Oct 2020 11:32:31 +0000 (14:32 +0300)]
- aminoacidsIndexation[@ - 1]
Anatoly [Wed, 21 Oct 2020 11:27:35 +0000 (14:27 +0300)]
- debug
Anatoly [Wed, 21 Oct 2020 11:23:40 +0000 (14:23 +0300)]
- debug
Anatoly [Wed, 21 Oct 2020 11:22:19 +0000 (14:22 +0300)]
- debug
biod.pnpi.spb.ru / alexxy / gromacs-colorvec.git / log