unres.git
11 years agoadded piasek cluster specific compile conditioning in main cmake file
Dawid Jagiela [Thu, 10 May 2012 21:47:23 +0000 (23:47 +0200)]
added piasek cluster specific compile conditioning in main cmake file

11 years agoclosing asci-art frames in energy_p_new_barrier.F files removed some warnings in...
Dawid Jagiela [Thu, 10 May 2012 21:09:48 +0000 (23:09 +0200)]
closing asci-art frames in energy_p_new_barrier.F files removed some warnings in gfortran

11 years agofixes for unres/src_MIN build in ifort
Dawid Jagiela [Thu, 10 May 2012 20:21:12 +0000 (22:21 +0200)]
fixes for unres/src_MIN build in ifort

11 years ago- added UNRES Multichain examples
Dawid Jagiela [Thu, 10 May 2012 14:09:59 +0000 (16:09 +0200)]
- added UNRES Multichain examples
- CMake for src_MIN
- junkfiles cleanup

11 years agoadded 32/64-bit architecture detection
Dawid Jagiela [Thu, 10 May 2012 11:45:30 +0000 (13:45 +0200)]
added 32/64-bit architecture detection

11 years agodeleted: source/unres/src_MD-M/xdrf_em64/libxdrf.m4~
Dawid Jagiela [Thu, 10 May 2012 10:02:22 +0000 (12:02 +0200)]
deleted:    source/unres/src_MD-M/xdrf_em64/libxdrf.m4~

11 years ago5/10/2012 by Adam
Adam Liwo [Thu, 10 May 2012 05:30:53 +0000 (01:30 -0400)]
5/10/2012 by Adam
1. Added C-shell scripts for the GAB and E0LL2Y force field
2. Added examples for multichain calculations

11 years agosrc_MD-M CMake build files + junkfiles cleanup
Dawid Jagiela [Wed, 9 May 2012 21:20:38 +0000 (23:20 +0200)]
src_MD-M CMake build files + junkfiles cleanup

11 years agocompilation of DFA/CSA code
Cezary Czaplewski [Wed, 9 May 2012 12:21:21 +0000 (14:21 +0200)]
compilation of DFA/CSA code

11 years agoMerge branch 'devel' of mmka:unres into devel
Cezary Czaplewski [Wed, 9 May 2012 12:05:03 +0000 (14:05 +0200)]
Merge branch 'devel' of mmka:unres into devel

11 years agoDFA is switched off by default
Cezary Czaplewski [Wed, 9 May 2012 12:02:13 +0000 (14:02 +0200)]
DFA is switched off by default

12 years agodeleted: CTestConfig.cmake
Dawid Jagiela [Tue, 8 May 2012 14:14:27 +0000 (16:14 +0200)]
deleted:    CTestConfig.cmake

12 years agofixed test_single_ala.sh to run binary from current build dir
Dawid Jagiela [Tue, 8 May 2012 13:24:07 +0000 (15:24 +0200)]
fixed test_single_ala.sh to run binary from current build dir

12 years agofixed "rm tmptmp" of notexisting file in compinfo.c
Dawid Jagiela [Tue, 8 May 2012 13:20:18 +0000 (15:20 +0200)]
fixed "rm tmptmp" of notexisting file in compinfo.c

12 years agofixed drop side on CTestConfig.cmake
Dawid Jagiela [Tue, 8 May 2012 13:08:21 +0000 (15:08 +0200)]
fixed drop side on CTestConfig.cmake

12 years agogfortran 4.5.2 (f95) compile definitions fix
Dawid Jagiela [Tue, 8 May 2012 11:53:44 +0000 (13:53 +0200)]
gfortran 4.5.2 (f95) compile definitions fix

12 years agonew gfortran fix
Dawid Jagiela [Mon, 7 May 2012 13:41:42 +0000 (15:41 +0200)]
new gfortran fix

12 years agofixed ctest/cmake files for src_MD build
Dawid Jagiela [Mon, 7 May 2012 12:47:56 +0000 (14:47 +0200)]
fixed ctest/cmake files for src_MD build

12 years agoAdded test MPI preprocessor compile definitions
Dawid Jagiela [Mon, 23 Apr 2012 11:41:40 +0000 (13:41 +0200)]
Added test MPI preprocessor compile definitions

12 years agoRevert "Revert "CMake file for xdrf library""
Dawid Jagiela [Thu, 19 Apr 2012 22:54:26 +0000 (00:54 +0200)]
Revert "Revert "CMake file for xdrf library""

This reverts commit 4dd6545a13d055f8b951dd893270dc722212dd60.

12 years agoRevert "CMake file for xdrf library"
Dawid Jagiela [Thu, 19 Apr 2012 22:52:59 +0000 (00:52 +0200)]
Revert "CMake file for xdrf library"

This reverts commit 154f05b81b221aecfb80de0cc515c23b65909c85.

12 years agoCMake file for xdrf library
Dawid Jagiela [Thu, 19 Apr 2012 22:49:41 +0000 (00:49 +0200)]
CMake file for xdrf library

12 years agoCMake project files added
Dawid Jagiela [Thu, 19 Apr 2012 14:25:10 +0000 (16:25 +0200)]
CMake project files added

12 years agominimization in csa code is working now correctly
Cezary Czaplewski [Wed, 11 Apr 2012 20:46:25 +0000 (22:46 +0200)]
minimization in csa code is working now correctly

12 years agotag updated to v.3.1
Cezary Czaplewski [Wed, 4 Apr 2012 09:10:17 +0000 (11:10 +0200)]
tag updated to v.3.1

12 years agoupdated Changelog v.3.1
Dawid Jagieła [Tue, 3 Apr 2012 13:58:42 +0000 (15:58 +0200)]
updated Changelog

12 years agoAdded Changelog
Dawid Jagieła [Tue, 3 Apr 2012 13:47:19 +0000 (15:47 +0200)]
Added Changelog

12 years agoNew files added
Adam Liwo [Mon, 2 Apr 2012 12:31:28 +0000 (08:31 -0400)]
New files added

12 years agoMakefiles for specific compilers and force fields created
Adam Liwo [Mon, 2 Apr 2012 12:29:33 +0000 (08:29 -0400)]
Makefiles for specific compilers and force fields created

12 years agoeven more verbose swaping log
Dawid Jagiela [Thu, 29 Mar 2012 13:45:04 +0000 (15:45 +0200)]
even more verbose swaping log

12 years agoAdded example files (1L2Y)
Adam Liwo [Thu, 29 Mar 2012 13:20:38 +0000 (09:20 -0400)]
Added example files (1L2Y)

12 years agoExample input files for 1L2Y added
Adam Liwo [Thu, 29 Mar 2012 13:15:50 +0000 (09:15 -0400)]
Example input files for 1L2Y added

12 years agoUnnecessary object files removed
Adam Liwo [Thu, 29 Mar 2012 13:01:13 +0000 (09:01 -0400)]
Unnecessary object files removed

12 years agoMakefile_single_gfortran_oldparm corrected to include new directory structure
Adam Liwo [Thu, 29 Mar 2012 12:50:23 +0000 (08:50 -0400)]
Makefile_single_gfortran_oldparm corrected to include new directory structure

12 years agomore verbose swaping in bank
Dawid Jagiela [Thu, 29 Mar 2012 12:23:00 +0000 (14:23 +0200)]
more verbose swaping in bank

12 years agopath for executable corrected
Cezary Czaplewski [Wed, 28 Mar 2012 22:33:41 +0000 (00:33 +0200)]
path for executable corrected

12 years agocompilation of new CSA version
Cezary Czaplewski [Wed, 28 Mar 2012 22:17:43 +0000 (00:17 +0200)]
compilation of new CSA version

12 years agonew files for tmscore and reminimization
Cezary Czaplewski [Wed, 28 Mar 2012 21:55:24 +0000 (23:55 +0200)]
new files for tmscore and reminimization

12 years agocleaning - unecessary files deleted
Cezary Czaplewski [Wed, 28 Mar 2012 21:53:42 +0000 (23:53 +0200)]
cleaning - unecessary files deleted
tmscore has been added to CSA as alternative of angular difference
reminimization is working in CSA version

12 years agofinal changes to remove CSA from MD version of the code
Cezary Czaplewski [Wed, 28 Mar 2012 21:39:50 +0000 (23:39 +0200)]
final changes to remove CSA from MD version of the code
new executable

12 years agoremoval of CSA from MD version of code
Cezary Czaplewski [Wed, 28 Mar 2012 21:36:06 +0000 (23:36 +0200)]
removal of CSA from MD version of code
backup *~ files deleted
other minor changes in the code

12 years agoold unecessary files are deleted
Cezary Czaplewski [Wed, 28 Mar 2012 21:06:45 +0000 (23:06 +0200)]
old unecessary files are deleted

12 years agoxdrf2pdb-M.F: corrected order of reading
Adam Liwo [Wed, 21 Mar 2012 13:08:53 +0000 (14:08 +0100)]
xdrf2pdb-M.F: corrected order of reading

12 years agoplik1 deleted by Adam
Adam Liwo [Wed, 21 Mar 2012 13:06:31 +0000 (14:06 +0100)]
plik1 deleted by Adam

12 years agododalem pusty plik
Dawid Jagieła [Wed, 21 Mar 2012 08:41:55 +0000 (09:41 +0100)]
dodalem pusty plik

12 years agocsacutoff fix
Dawid Jagiela [Wed, 14 Mar 2012 11:05:53 +0000 (12:05 +0100)]
csacutoff fix

12 years ago1) csacutoff log write fix 2) matrix input-template corrections
Dawid Jagiela [Tue, 13 Mar 2012 13:41:44 +0000 (09:41 -0400)]
1) csacutoff log write fix 2) matrix input-template corrections

12 years agoMerge branch 'feature-ga' of mmka.chem.univ.gda.pl:unres into feature-ga
Dawid Jagiela [Mon, 12 Mar 2012 12:31:52 +0000 (08:31 -0400)]
Merge branch 'feature-ga' of mmka.chem.univ.gda.pl:unres into feature-ga

12 years agomodified Makefile for testing single peptide runs
Dawid Jagiela [Mon, 12 Mar 2012 12:30:13 +0000 (08:30 -0400)]
modified Makefile for testing single peptide runs

12 years agoMerge branch 'feature-ga' of mmka:unres into feature-ga
Dawid Jagiela [Mon, 12 Mar 2012 12:20:25 +0000 (13:20 +0100)]
Merge branch 'feature-ga' of mmka:unres into feature-ga

12 years agocsacutoff is now calculated from avrage distance (avrd) between individuals in first...
Dawid Jagiela [Mon, 12 Mar 2012 12:12:06 +0000 (13:12 +0100)]
csacutoff is now calculated from avrage distance (avrd) between individuals in first bank. Border values are taken as a factor off this value. Factors are read from main input (minco,maxco).

12 years ago1) code cleanup 2) added CalcAvgDist function
Dawid Jagiela [Fri, 9 Mar 2012 13:58:22 +0000 (14:58 +0100)]
1) code cleanup 2) added CalcAvgDist function

12 years ago- added input files for 2 peptides (1LE1, 1LY2) runs on matrix
Dawid Jagiela [Wed, 7 Mar 2012 14:18:32 +0000 (09:18 -0500)]
- added input files for 2 peptides (1LE1, 1LY2) runs on matrix
- minor changes in makefile and test script

12 years agolinear csacutoff fix
Dawid Jagiela [Wed, 7 Mar 2012 12:02:31 +0000 (13:02 +0100)]
linear csacutoff fix

12 years agoextended scope of search in GetNBest function
Dawid Jagiela [Wed, 7 Mar 2012 11:15:16 +0000 (12:15 +0100)]
extended scope of search in GetNBest function

12 years ago modified: GA.f
Dawid Jagiela [Wed, 7 Mar 2012 10:52:19 +0000 (11:52 +0100)]
modified:   GA.f

12 years agoadded Genetic Algorythm code in branch feature-ga
Dawid Jagiela [Tue, 28 Feb 2012 13:35:40 +0000 (14:35 +0100)]
added Genetic Algorythm code in branch feature-ga

12 years agoadded source code v.3.0
Dawid Jagieła [Sat, 25 Feb 2012 12:55:23 +0000 (13:55 +0100)]
added source code