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Anatoly [Tue, 16 Mar 2021 11:00:21 +0000 (14:00 +0300)]
- changed the project to satisfy patent goal
Anatoly [Wed, 27 Mar 2019 13:44:16 +0000 (16:44 +0300)]
- added reference choice
- structures are reseted to speed up fitting
Anatoly [Tue, 26 Mar 2019 13:51:31 +0000 (16:51 +0300)]
disabled pdb output, xtc only
Anatoly [Tue, 26 Mar 2019 13:27:51 +0000 (16:27 +0300)]
disabled time stamps
Anatoly [Tue, 26 Mar 2019 13:26:52 +0000 (16:26 +0300)]
RVec a pragma {for{a}} -> pragma {for{RVec a}}
Anatoly [Tue, 26 Mar 2019 13:03:39 +0000 (16:03 +0300)]
float -> double
// need to find a possible coordinate changer
Anatoly [Thu, 7 Mar 2019 11:19:47 +0000 (14:19 +0300)]
sort of desided const
Anatoly [Thu, 7 Mar 2019 09:45:39 +0000 (12:45 +0300)]
add a hint
Anatoly [Tue, 5 Mar 2019 11:45:46 +0000 (14:45 +0300)]
- added omp flag
- fitting moved into trajectory reading
- added xtc file output during trajectory reading after fitting
Anatoly [Tue, 5 Feb 2019 14:05:03 +0000 (17:05 +0300)]
сохранение нормальной траектории
но нужно сделать force copy как-то
Anatoly Titov [Mon, 4 Feb 2019 23:12:51 +0000 (02:12 +0300)]
changed traj save
Anatoly Titov [Mon, 14 Jan 2019 09:36:45 +0000 (12:36 +0300)]
cleaned and added selectable methods
Anatoly Titov [Fri, 11 Jan 2019 10:04:30 +0000 (13:04 +0300)]
fixes
Anatoly Titov [Mon, 17 Dec 2018 17:32:30 +0000 (20:32 +0300)]
changed the program to fit and save trajectory in 4 different modes
"void TrajFitting" needs omp being turned on to speed it up
Anatoly Titov [Tue, 11 Sep 2018 09:46:10 +0000 (12:46 +0300)]
added fitting lib (kinda)
Anatoly Titov [Thu, 19 Jul 2018 12:44:30 +0000 (15:44 +0300)]
rolled back to prev version
L1-L6 is wrong method, only one L required
added optimisations
Anatoly Titov [Thu, 5 Jul 2018 09:39:04 +0000 (12:39 +0300)]
added prototype save of the fitting results
removed extra frame from saving
Anatoly Titov [Thu, 21 Jun 2018 11:30:18 +0000 (14:30 +0300)]
added comparison with old tech
Anatoly Titov [Wed, 20 Jun 2018 16:06:13 +0000 (19:06 +0300)]
first implementation of NewFit
Alexey Shvetsov [Thu, 26 Apr 2018 11:07:56 +0000 (14:07 +0300)]
New code dump
Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>
biod.pnpi.spb.ru / alexxy / gromacs-fitng.git / log