Dawid Jagiela [Mon, 14 May 2012 23:32:50 +0000 (01:32 +0200)]
ascii frames closed: unres/src_MD-M/energy_p_new_barrier.F
ascii frames closed: wham/src/energy_p_new.F
Dawid Jagiela [Mon, 14 May 2012 23:02:20 +0000 (01:02 +0200)]
1) ASCII art frame fix in unres/src_MD-M/energy_p_new_barrier.F
2) added gfortran build flags for wham/src
Dawid Jagiela [Mon, 14 May 2012 22:33:29 +0000 (00:33 +0200)]
added cmake files to build source/wham/src under ifort
Dawid Jagiela [Mon, 14 May 2012 15:02:00 +0000 (17:02 +0200)]
fixed more typos
Dawid Jagiela [Mon, 14 May 2012 13:53:46 +0000 (15:53 +0200)]
fixed typo
Dawid Jagiela [Mon, 14 May 2012 13:44:55 +0000 (15:44 +0200)]
prng_32.F/prng.f fix for intel compiler
Dawid Jagiela [Mon, 14 May 2012 13:16:23 +0000 (15:16 +0200)]
1) moved xdrf library to source/lib/xdrf - CMake files link this location when required by build binaries (Makefiles dont!)
2) added cmake files for building source/xdrfpdb/src and source/xdrfpdb/src-M
Adam Liwo [Sun, 13 May 2012 20:10:21 +0000 (16:10 -0400)]
5/13/2012 by Adam
Minor bugs in the code related to distance restraints fixed: readrtns.F
Dawid Jagiela [Sun, 13 May 2012 15:02:51 +0000 (17:02 +0200)]
linking pthreads for unres/src_MIN
Adam Liwo [Sun, 13 May 2012 06:16:52 +0000 (02:16 -0400)]
5/13/2012 by Adam
1. Added options to run simulations with NMR-type distance restraints;
introduced array dhpb1 to store right borders of distance restraints
(left borders stored in dhpb, if dhpb1(i).eq.0 ith restraint is harmonic type,
> 0, quartic (NMR-like) type).
2. Added option to imposed either Calpha or SC (Cbeta) restraints; the pertinent
array is ibecacarb.
3. The above changes have been introduced in readrtns.F and energy_p_new_barrier.F
Cleaned excessive output in MREMD.F (energies at exchange)
4. prng.f replaces prng_32.F in Intel Makefiles; program hangs up with prng_32
Dawid Jagiela [Sat, 12 May 2012 21:31:00 +0000 (23:31 +0200)]
modified: energy_p_new_barrier.F - closed ascii art frames
modified: ../src_MD-M/together.F - changed imax to overcome aretmitic overflow bug in gfortran
Dawid Jagiela [Sat, 12 May 2012 21:10:42 +0000 (23:10 +0200)]
Additional MPI libraries search path added
Dawid Jagiela [Sat, 12 May 2012 13:11:10 +0000 (15:11 +0200)]
fix of production code that requires MPI
Dawid Jagiela [Fri, 11 May 2012 21:52:22 +0000 (23:52 +0200)]
added/modified CMake files for all subdirs in source/unres + junkfiles cleanup
Dawid Jagiela [Thu, 10 May 2012 21:47:23 +0000 (23:47 +0200)]
added piasek cluster specific compile conditioning in main cmake file
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
Dawid Jagiela [Thu, 10 May 2012 20:21:12 +0000 (22:21 +0200)]
fixes for unres/src_MIN build in ifort
Dawid Jagiela [Thu, 10 May 2012 14:09:59 +0000 (16:09 +0200)]
- added UNRES Multichain examples
- CMake for src_MIN
- junkfiles cleanup
Dawid Jagiela [Thu, 10 May 2012 11:45:30 +0000 (13:45 +0200)]
added 32/64-bit architecture detection
Dawid Jagiela [Thu, 10 May 2012 10:02:22 +0000 (12:02 +0200)]
deleted: source/unres/src_MD-M/xdrf_em64/libxdrf.m4~
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
Dawid Jagiela [Wed, 9 May 2012 21:20:38 +0000 (23:20 +0200)]
src_MD-M CMake build files + junkfiles cleanup
Cezary Czaplewski [Wed, 9 May 2012 12:21:21 +0000 (14:21 +0200)]
compilation of DFA/CSA code
Cezary Czaplewski [Wed, 9 May 2012 12:05:03 +0000 (14:05 +0200)]
Merge branch 'devel' of mmka:unres into devel
Cezary Czaplewski [Wed, 9 May 2012 12:02:13 +0000 (14:02 +0200)]
DFA is switched off by default
Dawid Jagiela [Tue, 8 May 2012 14:14:27 +0000 (16:14 +0200)]
deleted: CTestConfig.cmake
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
Dawid Jagiela [Tue, 8 May 2012 13:20:18 +0000 (15:20 +0200)]
fixed "rm tmptmp" of notexisting file in compinfo.c
Dawid Jagiela [Tue, 8 May 2012 13:08:21 +0000 (15:08 +0200)]
fixed drop side on CTestConfig.cmake
Dawid Jagiela [Tue, 8 May 2012 11:53:44 +0000 (13:53 +0200)]
gfortran 4.5.2 (f95) compile definitions fix
Dawid Jagiela [Mon, 7 May 2012 13:41:42 +0000 (15:41 +0200)]
new gfortran fix
Dawid Jagiela [Mon, 7 May 2012 12:47:56 +0000 (14:47 +0200)]
fixed ctest/cmake files for src_MD build
Dawid Jagiela [Mon, 23 Apr 2012 11:41:40 +0000 (13:41 +0200)]
Added test MPI preprocessor compile definitions
Dawid Jagiela [Thu, 19 Apr 2012 22:54:26 +0000 (00:54 +0200)]
Revert "Revert "CMake file for xdrf library""
This reverts commit
4dd6545a13d055f8b951dd893270dc722212dd60.
Dawid Jagiela [Thu, 19 Apr 2012 22:52:59 +0000 (00:52 +0200)]
Revert "CMake file for xdrf library"
This reverts commit
154f05b81b221aecfb80de0cc515c23b65909c85.
Dawid Jagiela [Thu, 19 Apr 2012 22:49:41 +0000 (00:49 +0200)]
CMake file for xdrf library
Dawid Jagiela [Thu, 19 Apr 2012 14:25:10 +0000 (16:25 +0200)]
CMake project files added
Cezary Czaplewski [Wed, 11 Apr 2012 20:46:25 +0000 (22:46 +0200)]
minimization in csa code is working now correctly
Cezary Czaplewski [Wed, 4 Apr 2012 09:10:17 +0000 (11:10 +0200)]
tag updated to v.3.1
Dawid Jagieła [Tue, 3 Apr 2012 13:58:42 +0000 (15:58 +0200)]
updated Changelog
Dawid Jagieła [Tue, 3 Apr 2012 13:47:19 +0000 (15:47 +0200)]
Added Changelog
Adam Liwo [Mon, 2 Apr 2012 12:31:28 +0000 (08:31 -0400)]
New files added
Adam Liwo [Mon, 2 Apr 2012 12:29:33 +0000 (08:29 -0400)]
Makefiles for specific compilers and force fields created
Adam Liwo [Thu, 29 Mar 2012 13:20:38 +0000 (09:20 -0400)]
Added example files (1L2Y)
Adam Liwo [Thu, 29 Mar 2012 13:15:50 +0000 (09:15 -0400)]
Example input files for 1L2Y added
Adam Liwo [Thu, 29 Mar 2012 13:01:13 +0000 (09:01 -0400)]
Unnecessary object files removed
Adam Liwo [Thu, 29 Mar 2012 12:50:23 +0000 (08:50 -0400)]
Makefile_single_gfortran_oldparm corrected to include new directory structure
Cezary Czaplewski [Wed, 28 Mar 2012 22:33:41 +0000 (00:33 +0200)]
path for executable corrected
Cezary Czaplewski [Wed, 28 Mar 2012 22:17:43 +0000 (00:17 +0200)]
compilation of new CSA version
Cezary Czaplewski [Wed, 28 Mar 2012 21:55:24 +0000 (23:55 +0200)]
new files for tmscore and reminimization
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
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
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
Cezary Czaplewski [Wed, 28 Mar 2012 21:06:45 +0000 (23:06 +0200)]
old unecessary files are deleted
Adam Liwo [Wed, 21 Mar 2012 13:08:53 +0000 (14:08 +0100)]
xdrf2pdb-M.F: corrected order of reading
Adam Liwo [Wed, 21 Mar 2012 13:06:31 +0000 (14:06 +0100)]
plik1 deleted by Adam
Dawid Jagieła [Wed, 21 Mar 2012 08:41:55 +0000 (09:41 +0100)]
dodalem pusty plik
Dawid Jagieła [Sat, 25 Feb 2012 12:55:23 +0000 (13:55 +0100)]
added source code