alexxy/gromacs-testing.git
5 years agosimple corr master
Anatoly [Fri, 12 Apr 2019 14:23:44 +0000 (17:23 +0300)]
simple corr
+ reference frame for corrs

5 years agojust commit
Anatoly [Mon, 8 Apr 2019 13:05:59 +0000 (16:05 +0300)]
just commit

5 years ago- changed to SimpleCorr instead of SpaceTimeCorr
Anatoly [Mon, 1 Apr 2019 10:35:41 +0000 (13:35 +0300)]
- changed to SimpleCorr instead of SpaceTimeCorr

5 years ago- only correlation evaluation left
Anatoly [Mon, 1 Apr 2019 10:29:41 +0000 (13:29 +0300)]
- only correlation evaluation left
- unnessesary functions cleared

5 years agoomp test
Anatoly [Wed, 30 Jan 2019 13:43:10 +0000 (16:43 +0300)]
omp test

5 years agoold omp style
Anatoly [Wed, 30 Jan 2019 13:29:21 +0000 (16:29 +0300)]
old omp style

5 years agoalso changed omp
Anatoly [Wed, 30 Jan 2019 13:01:38 +0000 (16:01 +0300)]
also changed omp

5 years agofixed diffusion
Anatoly [Wed, 30 Jan 2019 13:00:51 +0000 (16:00 +0300)]
fixed diffusion

5 years agoadded diffusion calculation
Anatoly [Wed, 30 Jan 2019 12:22:38 +0000 (15:22 +0300)]
added diffusion calculation

5 years agochanged pairs output line
Anatoly [Mon, 21 Jan 2019 12:34:18 +0000 (15:34 +0300)]
changed pairs output line

5 years agochanged the sequence of functions
Anatoly Titov [Tue, 15 Jan 2019 11:44:29 +0000 (14:44 +0300)]
changed the sequence of functions
to write corrs right after their evaluation

5 years agominor fixes
Anatoly Titov [Tue, 15 Jan 2019 11:32:01 +0000 (14:32 +0300)]
minor fixes

5 years ago-threadsanitazer
Anatoly Titov [Tue, 15 Jan 2019 11:15:22 +0000 (14:15 +0300)]
-threadsanitazer

5 years agodifferent omp enabling
Anatoly Titov [Tue, 15 Jan 2019 10:47:18 +0000 (13:47 +0300)]
different omp enabling

5 years agoomp tests
Anatoly Titov [Tue, 15 Jan 2019 10:35:29 +0000 (13:35 +0300)]
omp tests

5 years agofixed omp ?
Anatoly Titov [Tue, 15 Jan 2019 10:20:24 +0000 (13:20 +0300)]
fixed omp ?

5 years agotest with omp
Anatoly Titov [Tue, 15 Jan 2019 10:08:28 +0000 (13:08 +0300)]
test with omp

5 years agoadded extra milestones
Anatoly Titov [Mon, 14 Jan 2019 09:35:18 +0000 (12:35 +0300)]
added extra milestones

5 years agoadded extra output func
Anatoly Titov [Fri, 11 Jan 2019 09:58:17 +0000 (12:58 +0300)]
added extra output func

5 years agocleared old rvec tech
Anatoly Titov [Wed, 19 Dec 2018 12:13:41 +0000 (15:13 +0300)]
cleared old rvec tech

5 years agoremoved trajectory fitting
Anatoly Titov [Wed, 19 Dec 2018 10:16:20 +0000 (13:16 +0300)]
removed trajectory fitting
// its FitNG job now

5 years agofor (ConstArrayRef<int>::iterator ai = atomInd.begin(); (ai <
Anatoly Titov [Wed, 21 Nov 2018 12:10:48 +0000 (15:10 +0300)]
for (ConstArrayRef<int>::iterator ai = atomInd.begin(); (ai <
atomInd.end()); ai++) {
            init_domains[i].push_back(*ai);
        }

to ArrayRef< const int >

5 years ago- merged with FitNew
Anatoly Titov [Wed, 21 Nov 2018 11:32:19 +0000 (14:32 +0300)]
- merged with FitNew
- switched full corr output place in code

5 years ago- new fit
Anatoly Titov [Mon, 19 Nov 2018 14:17:48 +0000 (17:17 +0300)]
- new fit
- outside functions
- new graph constant

5 years agoadded new fitting algo
Anatoly Titov [Wed, 14 Nov 2018 11:16:54 +0000 (14:16 +0300)]
added new fitting algo

6 years agoCA only and multiple selections both work
Anatoly Titov [Fri, 6 Oct 2017 10:17:31 +0000 (13:17 +0300)]
CA only and multiple selections both work

6 years ago!= instead of ==
Anatoly Titov [Wed, 27 Sep 2017 11:23:43 +0000 (14:23 +0300)]
!= instead of ==

6 years agofixed a bug with only 1 selection (may be not)
Anatoly Titov [Wed, 27 Sep 2017 11:20:00 +0000 (14:20 +0300)]
fixed a bug with only 1 selection (may be not)

6 years agofixed output
Anatoly Titov [Fri, 22 Sep 2017 09:48:26 +0000 (12:48 +0300)]
fixed output

6 years agocleared extras
Anatoly Titov [Wed, 20 Sep 2017 09:19:49 +0000 (12:19 +0300)]
cleared extras

6 years ago- implemented new algorythm
Anatoly Titov [Tue, 19 Sep 2017 13:51:48 +0000 (16:51 +0300)]
- implemented new algorythm

6 years ago- changed the way routs are found
Anatoly Titov [Wed, 13 Sep 2017 10:43:03 +0000 (13:43 +0300)]
- changed the way routs are found
- added potential multithreading to the last part

6 years agolocal output changes
Anatoly Titov [Tue, 12 Sep 2017 11:17:37 +0000 (14:17 +0300)]
local output changes

6 years ago- added proper output
Anatoly Titov [Tue, 12 Sep 2017 10:26:46 +0000 (13:26 +0300)]
- added proper output
- added data for graphics

6 years ago-2
Anatoly Titov [Fri, 8 Sep 2017 11:38:45 +0000 (14:38 +0300)]
-2

6 years agoobvouse 0 -> 1
Anatoly Titov [Fri, 8 Sep 2017 11:28:08 +0000 (14:28 +0300)]
obvouse 0 -> 1

6 years agobuggs
Anatoly Titov [Fri, 8 Sep 2017 11:17:52 +0000 (14:17 +0300)]
buggs

6 years agoextra debug
Anatoly Titov [Fri, 8 Sep 2017 10:57:22 +0000 (13:57 +0300)]
extra debug

6 years agoextra \n
Anatoly Titov [Fri, 8 Sep 2017 10:38:19 +0000 (13:38 +0300)]
extra \n

6 years agominor changes
Anatoly Titov [Fri, 8 Sep 2017 10:09:39 +0000 (13:09 +0300)]
minor changes

6 years agoadded graphics' data
Anatoly Titov [Fri, 8 Sep 2017 09:49:21 +0000 (12:49 +0300)]
added graphics' data

6 years agoadded some usefull comments
Anatoly Titov [Fri, 8 Sep 2017 09:46:51 +0000 (12:46 +0300)]
added some usefull comments

6 years agodisabled file writing
Anatoly Titov [Fri, 8 Sep 2017 09:38:12 +0000 (12:38 +0300)]
disabled file writing

6 years agolooking for segmentation error
Anatoly Titov [Fri, 8 Sep 2017 09:34:26 +0000 (12:34 +0300)]
looking for segmentation error

6 years ago- added effective radius for corr search for atom's interaction
Anatoly Titov [Thu, 7 Sep 2017 17:35:50 +0000 (20:35 +0300)]
- added effective radius for corr search for atom's interaction
- added a selection option for the constant, mentioned above
- added output for entire corr function for the atom pairs which reach
highest numbers along the time interval

6 years agoadded omp.h
Anatoly Titov [Tue, 6 Jun 2017 08:34:20 +0000 (11:34 +0300)]
added omp.h

6 years agoremoved extra includes for diploma
Anatoly Titov [Tue, 6 Jun 2017 08:30:39 +0000 (11:30 +0300)]
removed extra includes for diploma

6 years agocommit for diploma
Anatoly Titov [Tue, 6 Jun 2017 08:23:48 +0000 (11:23 +0300)]
commit for diploma

6 years agofixed < to <=
Anatoly Titov [Wed, 17 May 2017 13:13:29 +0000 (16:13 +0300)]
fixed < to <=

6 years agoadded corrs output
Anatoly Titov [Wed, 17 May 2017 13:05:14 +0000 (16:05 +0300)]
added corrs output

6 years agonew routs
Anatoly Titov [Wed, 17 May 2017 12:57:13 +0000 (15:57 +0300)]
new routs

6 years agoadded 2 new correlations
Anatoly Titov [Wed, 17 May 2017 10:50:50 +0000 (13:50 +0300)]
added 2 new correlations

6 years agofixed graph creation
Anatoly Titov [Wed, 17 May 2017 09:23:30 +0000 (12:23 +0300)]
fixed graph creation

6 years agofull matrixes
Anatoly Titov [Wed, 17 May 2017 09:06:38 +0000 (12:06 +0300)]
full matrixes

6 years agoindex[] + 1
Anatoly Titov [Wed, 17 May 2017 08:50:19 +0000 (11:50 +0300)]
index[] + 1

6 years agoconst char *
Anatoly Titov [Wed, 17 May 2017 08:46:47 +0000 (11:46 +0300)]
const char *

6 years agoadded correlation's file creation
Anatoly Titov [Wed, 17 May 2017 08:44:53 +0000 (11:44 +0300)]
added correlation's file creation

6 years agofile creation
Anatoly Titov [Wed, 17 May 2017 08:34:30 +0000 (11:34 +0300)]
file creation

6 years agofixed i -> i1 bug
Anatoly Titov [Tue, 16 May 2017 22:28:30 +0000 (01:28 +0300)]
fixed i -> i1 bug

6 years agoremade output info
Anatoly Titov [Tue, 16 May 2017 22:27:02 +0000 (01:27 +0300)]
remade output info

6 years agofixed zero rout loss
Anatoly Titov [Tue, 16 May 2017 22:13:48 +0000 (01:13 +0300)]
fixed zero rout loss

6 years agorouts' test
Anatoly Titov [Tue, 16 May 2017 22:05:54 +0000 (01:05 +0300)]
routs' test

6 years agofixes
Anatoly Titov [Tue, 16 May 2017 21:38:55 +0000 (00:38 +0300)]
fixes

6 years agofixed rout's building
Anatoly Titov [Tue, 16 May 2017 21:28:51 +0000 (00:28 +0300)]
fixed rout's building

6 years agofixed saving routs
Anatoly Titov [Tue, 16 May 2017 21:22:45 +0000 (00:22 +0300)]
fixed saving routs

6 years agofixed comments
Anatoly Titov [Tue, 16 May 2017 21:03:31 +0000 (00:03 +0300)]
fixed comments

6 years agofixes
Anatoly Titov [Sun, 14 May 2017 14:45:38 +0000 (17:45 +0300)]
fixes

6 years agofixes
Anatoly Titov [Sun, 14 May 2017 12:50:43 +0000 (15:50 +0300)]
fixes

6 years agofixes
Anatoly Titov [Sun, 14 May 2017 12:31:59 +0000 (15:31 +0300)]
fixes

6 years agofixes, deleted old one
Anatoly Titov [Thu, 11 May 2017 08:57:26 +0000 (11:57 +0300)]
fixes, deleted old one

6 years agofixes
Anatoly Titov [Wed, 10 May 2017 14:52:34 +0000 (17:52 +0300)]
fixes

6 years agofixes
Anatoly Titov [Wed, 10 May 2017 13:09:32 +0000 (16:09 +0300)]
fixes

6 years agoadded correlation calculation
Anatoly Titov [Mon, 8 May 2017 17:59:33 +0000 (20:59 +0300)]
added correlation calculation

7 years agonice frankenstein trajectory creation
Anatoly Titov [Fri, 5 May 2017 18:51:21 +0000 (21:51 +0300)]
nice frankenstein trajectory creation

7 years agofixed sel selection
Anatoly Titov [Tue, 2 May 2017 21:08:32 +0000 (00:08 +0300)]
fixed sel selection

7 years agofixed selection thingy
Anatoly Titov [Tue, 2 May 2017 15:01:24 +0000 (18:01 +0300)]
fixed selection thingy

7 years agofresh beginning
Anatoly Titov [Tue, 25 Apr 2017 08:40:45 +0000 (11:40 +0300)]
fresh beginning

7 years agoInitial commit
Alexey Shvetsov [Mon, 24 Apr 2017 18:12:48 +0000 (21:12 +0300)]
Initial commit

Signed-off-by: Alexey Shvetsov <alexxy@gentoo.org>