adun-commits

[Adun-commits] Remove causes of minor compiler warnings to improve clarity when compiling

Tue, 07 Feb 2012 16:24:09 GMT

2012/02/07 -- Michael Johnston

[Adun-commits] Rename some ivars for clarity

Sun, 05 Feb 2012 14:13:38 GMT

2012/02/05 -- Michael Johnston

[Adun-commits] Fix: Forgot to move var delclaration required for MAC when creating clearFloatingPointErrors

Thu, 02 Feb 2012 13:27:45 GMT

2012/02/02 -- Michael Johnston

[Adun-commits] Modified so LogStatus also works for initial minimisation if on. [...]

Wed, 01 Feb 2012 15:30:12 GMT

2012/02/01 -- Michael Johnston

[Adun-commits] Fix: Missing multiplication

Wed, 01 Feb 2012 14:34:58 GMT

2012/02/01 -- Michael Johnston

[Adun-commits] Missing newline

Wed, 01 Feb 2012 14:30:12 GMT

2012/02/01 -- Michael Johnston

[Adun-commits] Minor change to timestamp format

Wed, 01 Feb 2012 14:29:30 GMT

2012/02/01 -- Michael Johnston

[Adun-commits] Also log energies when outputting status [...]

Wed, 01 Feb 2012 14:28:23 GMT

2012/02/01 -- Michael Johnston

[Adun-commits] forgot to free matrices on cleanup

Tue, 31 Jan 2012 17:50:26 GMT

2012/01/31 -- nils

[Adun-commits] fix: changing type1vdw to type2vdw

Tue, 31 Jan 2012 17:45:35 GMT

2012/01/31 -- nils

[Adun-commits] Many changes to do with cleaning up logging/output

Tue, 31 Jan 2012 15:55:27 GMT

2012/01/31 -- Michael Johnston

[Adun-commits] Method definition & docs

Tue, 31 Jan 2012 15:54:54 GMT

2012/01/31 -- Michael Johnston

[Adun-commits] Add description method [...]

Tue, 31 Jan 2012 15:50:52 GMT

2012/01/31 -- Michael Johnston

[Adun-commits] Clear fp exceptions at the start of every new block [...]

Tue, 31 Jan 2012 15:49:59 GMT

2012/01/31 -- Michael Johnston

[Adun-commits] Minor formatting change

Tue, 31 Jan 2012 15:48:26 GMT

2012/01/31 -- Michael Johnston

[Adun-commits] adding missing file

Tue, 31 Jan 2012 09:45:13 GMT

2012/01/31 -- nils

[Adun-commits] Add output-dir options

Thu, 26 Jan 2012 16:06:03 GMT

2012/01/26 -- Michael Johnston

[Adun-commits] FIX: FE_INVALID enabled regardless of DisableInvalid option value [...]

Thu, 26 Jan 2012 16:05:07 GMT

2012/01/26 -- Michael Johnston

[Adun-commits] Add missing returns

Wed, 25 Jan 2012 16:47:35 GMT

2012/01/25 -- Michael Johnston

[Adun-commits] Input data

Wed, 25 Jan 2012 15:16:04 GMT

2012/01/25 -- Michael Johnston

[Adun-commits] Initial files

Wed, 25 Jan 2012 15:15:25 GMT

2012/01/25 -- Michael Johnston

[Adun-commits] fix, firstValidDirectory returned last directory instead of first...

Tue, 24 Jan 2012 14:17:29 GMT

2012/01/24 -- nils

[Adun-commits] preventing InstallPlugin.py infinite loop

Fri, 20 Jan 2012 15:50:15 GMT

2012/01/20 -- nils

[Adun-commits] correcting some tabs. Also, changing some syntax marginally to make it compatible with python3* - even though I had to make some questionable changes...

Fri, 20 Jan 2012 15:26:45 GMT

2012/01/20 -- nils

[Adun-commits] changing intendation to \"tab\"

Fri, 20 Jan 2012 14:41:11 GMT

2012/01/20 -- nils

[Adun-commits] adding special cases for CG

Fri, 20 Jan 2012 14:36:08 GMT

2012/01/20 -- nils

[Adun-commits] Add some extra information on search order

Fri, 20 Jan 2012 10:13:06 GMT

2012/01/20 -- Michael Johnston

[Adun-commits] Add defaults resource file

Fri, 20 Jan 2012 09:59:53 GMT

2012/01/20 -- Michael Johnston

[Adun-commits] Add feature to add log the values of the defaults for a run [...]

Thu, 19 Jan 2012 23:16:48 GMT

2012/01/19 -- Michael Johnston

[Adun-commits] Add new resource file to build

Thu, 19 Jan 2012 23:15:16 GMT

2012/01/19 -- Michael Johnston

[Adun-commits] Add extra category

Thu, 19 Jan 2012 23:14:44 GMT

2012/01/19 -- Michael Johnston

[Adun-commits] File for categorising defaults and providing descriptions. [...]

Thu, 19 Jan 2012 20:34:09 GMT

2012/01/19 -- Michael Johnston

[Adun-commits] typo...

Thu, 19 Jan 2012 14:41:03 GMT

2012/01/19 -- nils

[Adun-commits] adding HIS, HIE and HIP to the 3letterresidue name dictionary

Thu, 19 Jan 2012 14:24:43 GMT

2012/01/19 -- nils

[Adun-commits] typo

Thu, 19 Jan 2012 11:50:41 GMT

2012/01/19 -- nils

[Adun-commits] Small fix of cl options print-out

Thu, 19 Jan 2012 10:25:09 GMT

2012/01/19 -- Michael Johnston

[Adun-commits] adding AdunCMAPTerm.h

Wed, 18 Jan 2012 18:44:32 GMT

2012/01/18 -- nils

[Adun-commits] adding options to control cmap and mainchainterms

Wed, 18 Jan 2012 18:37:11 GMT

2012/01/18 -- nils

[Adun-commits] Fix synchronization

Wed, 18 Jan 2012 17:59:25 GMT

2012/01/18 -- Michael Johnston

[Adun-commits] removing verbosity restriction for the build output of unidentified atoms. it is as important to know what is too much than it is what is missing

Wed, 18 Jan 2012 14:39:26 GMT

2012/01/18 -- nils

[Adun-commits] adding a python script to perform some pdb reformatting so that ADUN has an easier job to read the pdb.

Wed, 18 Jan 2012 14:24:24 GMT

2012/01/18 -- nils

[Adun-commits] Fix exception message when setting column headers. [...]

Sat, 14 Jan 2012 14:06:28 GMT

2012/01/14 -- Michael Johnston

[Adun-commits] Copy of same script in Scripts dir - for testing purposes.

Sat, 14 Jan 2012 13:24:31 GMT

2012/01/14 -- Michael Johnston

[Adun-commits] Switch to use DataSourceDump script in TestScripts dir - CVS not changing execution permissions of the original script. [...]

Sat, 14 Jan 2012 13:23:27 GMT

2012/01/14 -- Michael Johnston

[Adun-commits] Add a return value [...]

Sat, 14 Jan 2012 13:17:13 GMT

2012/01/14 -- Michael Johnston

[Adun-commits] Some minor clarifications

Sat, 14 Jan 2012 13:14:44 GMT

2012/01/14 -- Michael Johnston

[Adun-commits] Fix: Double retain of pluginDirs ivar

Sat, 14 Jan 2012 13:13:29 GMT

2012/01/14 -- Michael Johnston

[Adun-commits] Add missing include [...]

Sat, 14 Jan 2012 13:11:04 GMT

2012/01/14 -- Michael Johnston

[Adun-commits] Added extra logging function

Fri, 13 Jan 2012 15:18:43 GMT

2012/01/13 -- Michael Johnston

[Adun-commits] Log energies of InitialMinimisation if on

Fri, 13 Jan 2012 12:04:01 GMT

2012/01/13 -- Michael Johnston

[Adun-commits] Make InitialMinimisation OFF by default

Fri, 13 Jan 2012 11:01:29 GMT

2012/01/13 -- Michael Johnston

[Adun-commits] Changed error description when cell space exceed maximum to be more informative

Fri, 13 Jan 2012 10:42:21 GMT

2012/01/13 -- Michael Johnston

[Adun-commits] Update to use MatrixColumnDiff.st to compare interaction matrices. [...]

Wed, 11 Jan 2012 12:41:39 GMT

2012/01/11 -- Michael Johnston

[Adun-commits] Script for comparing matrices using column headers to identify equivalent columns [...]

Wed, 11 Jan 2012 12:39:43 GMT

2012/01/11 -- Michael Johnston

[Adun-commits] typo

Tue, 10 Jan 2012 17:39:38 GMT

2012/01/10 -- nils

[Adun-commits] getting additional paths from IOManager

Tue, 10 Jan 2012 17:35:27 GMT

2012/01/10 -- nils

[Adun-commits] Regression tests of system building for various force-fields [...]

Sat, 07 Jan 2012 17:50:30 GMT

2012/01/07 -- Michael Johnston

[Adun-commits] Regression test files for Charmm27 builds

Sat, 07 Jan 2012 17:47:51 GMT

2012/01/07 -- Michael Johnston

[Adun-commits] Update: test-script output no longer deleted automatically.

Sat, 07 Jan 2012 17:37:37 GMT

2012/01/07 -- Michael Johnston

[Adun-commits] Updated to take account of ability to have multiple checks per test

Sat, 07 Jan 2012 17:11:43 GMT

2012/01/07 -- Michael Johnston

[Adun-commits] Extend so multiple checks can be specified for a single test-script

Sat, 07 Jan 2012 16:50:03 GMT

2012/01/07 -- Michael Johnston

[Adun-commits] Fix exit status [...]

Sat, 07 Jan 2012 16:48:58 GMT

2012/01/07 -- Michael Johnston

[Adun-commits] Added updateDataSourceConfiguration before reloadData

Thu, 05 Jan 2012 23:40:09 GMT

2012/01/05 -- Cesar Avila

[Adun-commits] Removed unnecesary log lines. Added [system reloadData] after coordinates update

Thu, 05 Jan 2012 23:34:59 GMT

2012/01/05 -- Cesar Avila

[Adun-commits] CMAP data for AmberCG

Thu, 05 Jan 2012 21:27:18 GMT

2012/01/05 -- Cesar Avila

[Adun-commits] Fix compile line

Tue, 03 Jan 2012 11:42:30 GMT

2012/01/03 -- Michael Johnston

[Adun-commits] Update min SDK

Tue, 03 Jan 2012 11:30:34 GMT

2012/01/03 -- Michael Johnston

[Adun-commits] Replace use of deprecated cString method

Mon, 02 Jan 2012 14:43:55 GMT

2012/01/02 -- Michael Johnston

[Adun-commits] Remove unused variables

Mon, 02 Jan 2012 14:42:56 GMT

2012/01/02 -- Michael Johnston

[Adun-commits] Use existing ivar ioManager to ULIOManager related calls. [...]

Mon, 02 Jan 2012 14:41:20 GMT

2012/01/02 -- Michael Johnston

[Adun-commits] Moved registration of BuildOutput default to ULIOManager. [...]

Mon, 02 Jan 2012 14:39:30 GMT

2012/01/02 -- Michael Johnston

[Adun-commits] Formatting

Mon, 02 Jan 2012 14:27:19 GMT

2012/01/02 -- Michael Johnston

[Adun-commits] Formatting

Mon, 02 Jan 2012 14:26:02 GMT

2012/01/02 -- Michael Johnston

[Adun-commits] Formatting

Mon, 02 Jan 2012 14:24:37 GMT

2012/01/02 -- Michael Johnston

[Adun-commits] Minor updates

Mon, 02 Jan 2012 14:23:24 GMT

2012/01/02 -- Michael Johnston

[Adun-commits] Fix typo

Mon, 02 Jan 2012 14:20:38 GMT

2012/01/02 -- Michael Johnston

[Adun-commits] Add prototype and docs for AdFirstValidFile. [...]

Mon, 02 Jan 2012 14:19:57 GMT

2012/01/02 -- Michael Johnston

[Adun-commits] Bash scripting for testing if a file exists

Mon, 02 Jan 2012 13:42:16 GMT

2012/01/02 -- Michael Johnston

[Adun-commits] Change scope of some new AdunKernel headers to public

Mon, 02 Jan 2012 13:19:04 GMT

2012/01/02 -- Michael Johnston

[Adun-commits] Doc updates

Mon, 02 Jan 2012 13:13:10 GMT

2012/01/02 -- Michael Johnston

[Adun-commits] Added new atom types CT2 and CTP for Gly and Pro C-alpha respectively as a way [...]

Mon, 02 Jan 2012 00:15:12 GMT

2012/01/02 -- Cesar Avila

[Adun-commits] Change logs to debug logs

Fri, 30 Dec 2011 18:34:06 GMT

2011/12/30 -- Michael Johnston

[Adun-commits] Do not checkpoint topology after exchange

Fri, 30 Dec 2011 16:34:50 GMT

2011/12/30 -- Michael Johnston

[Adun-commits] Update with some information on installing xcode docs on lion

Fri, 30 Dec 2011 16:32:35 GMT

2011/12/30 -- Michael Johnston

[Adun-commits] * empty log message *

Fri, 30 Dec 2011 00:56:30 GMT

2011/12/30 -- Cesar Avila

[Adun-commits] Alternative Replica Exchange Molecular Dynamics plugin

Fri, 30 Dec 2011 00:55:32 GMT

2011/12/30 -- Cesar Avila

[Adun-commits] CMAP data for Charmm27 forcefield

Tue, 27 Dec 2011 03:12:42 GMT

2011/12/27 -- Cesar Avila

[Adun-commits] Included CMAP as a compilation target

Tue, 27 Dec 2011 03:10:28 GMT

2011/12/27 -- Cesar Avila

[Adun-commits] Hopefully, CMAP implementation is fully debugged.

Tue, 27 Dec 2011 03:05:31 GMT

2011/12/27 -- Cesar Avila

[Adun-commits] Modified ULAmberCGInformation correcting the order of the parameters for bond, angles and torsions. [...]

Sun, 25 Dec 2011 19:41:52 GMT

2011/12/25 -- Cesar Avila

[Adun-commits] Advances on debugging CMAP term for Charm27 and AmberCG ff

Sun, 25 Dec 2011 00:25:35 GMT

2011/12/25 -- Cesar Avila

[Adun-commits] Minor fix to makefile when compiling in parallel. [...]

Wed, 21 Dec 2011 22:24:25 GMT

2011/12/21 -- Michael Johnston

[Adun-commits] Fix typo

Wed, 21 Dec 2011 22:19:13 GMT

2011/12/21 -- Michael Johnston

[Adun-commits] Switch to NSLog for the moment

Wed, 21 Dec 2011 22:18:02 GMT

2011/12/21 -- Michael Johnston

[Adun-commits] Rename sort functions to avoid conflict with those in AdParameterDictionary

Wed, 21 Dec 2011 22:15:26 GMT

2011/12/21 -- Michael Johnston

[Adun-commits] Remove stray log

Wed, 21 Dec 2011 22:10:43 GMT

2011/12/21 -- Michael Johnston

[Adun-commits] Fix: init method should return object

Wed, 21 Dec 2011 22:05:50 GMT

2011/12/21 -- Michael Johnston

[Adun-commits] Fix some memory problems. [...]

Wed, 21 Dec 2011 21:54:02 GMT

2011/12/21 -- Michael Johnston

[Adun-commits] _buildMainChainTorsionsForAtoms is now debugged and working.

Wed, 21 Dec 2011 21:39:39 GMT

2011/12/21 -- Cesar Avila

[Adun-commits] Implemented new method for generating main chain torsion interactions.

Wed, 21 Dec 2011 03:35:33 GMT

2011/12/21 -- Cesar Avila