Adam Kazimierz Sieradzan [Tue, 30 Oct 2012 12:12:10 +0000 (08:12 -0400)]
pseudosymetria D-aminokwasow dla potencjalow SCCOR
Adam Kazimierz Sieradzan [Tue, 30 Oct 2012 11:33:45 +0000 (07:33 -0400)]
dodanie czytania wagi wsccor do clustrowania-M
Adam Kazimierz Sieradzan [Tue, 30 Oct 2012 11:16:58 +0000 (07:16 -0400)]
Wstawnieni SCCOR dla clustrowania. Nie wiadomo czy jest czytana waga
Adam Kazimierz Sieradzan [Mon, 29 Oct 2012 12:37:44 +0000 (08:37 -0400)]
Wprowadzenie SCCOR dla wham-M
Adam Kazimierz Sieradzan [Fri, 26 Oct 2012 09:49:16 +0000 (05:49 -0400)]
liczenie tauangle
Adam Kazimierz Sieradzan [Fri, 26 Oct 2012 09:47:18 +0000 (05:47 -0400)]
Rozgrzebany SCCOR dla wham-M
Adam Kazimierz Sieradzan [Fri, 26 Oct 2012 08:24:43 +0000 (04:24 -0400)]
Zmiana plikow torsion_...
Adam Kazimierz Sieradzan [Tue, 16 Oct 2012 07:38:11 +0000 (03:38 -0400)]
new file for new residues and corrected ACE reading
Adam Kazimierz Sieradzan [Mon, 15 Oct 2012 12:17:52 +0000 (08:17 -0400)]
Wprowadzenie DBZ,SME,ABU i AIB
Adam Kazimierz Sieradzan [Fri, 5 Oct 2012 11:17:17 +0000 (07:17 -0400)]
Poprawiony SCR_MD-M i dzialajacy
Adam Kazimierz Sieradzan [Thu, 4 Oct 2012 14:52:15 +0000 (10:52 -0400)]
Wprowadznie potencjalow SC-COR do multichain oraz ich pseudosymetrii dla
D aminokwasow
Adam Kazimierz Sieradzan [Tue, 2 Oct 2012 07:20:47 +0000 (03:20 -0400)]
zmiany 20 na typ w src_md-M
Adam Kazimierz Sieradzan [Tue, 2 Oct 2012 06:57:48 +0000 (02:57 -0400)]
ZMiana w parmreadzie
Adam Kazimierz Sieradzan [Thu, 6 Sep 2012 10:45:27 +0000 (06:45 -0400)]
poprawka w src-MD
Adam Kazimierz Sieradzan [Fri, 31 Aug 2012 16:46:12 +0000 (12:46 -0400)]
UNRES caly zmienione 21 na ntyp1
Adam Kazimierz Sieradzan [Fri, 31 Aug 2012 14:51:26 +0000 (10:51 -0400)]
Zmina 21 na ntyp1 w wham src i src-M
Adam Kazimierz Sieradzan [Fri, 31 Aug 2012 08:40:36 +0000 (04:40 -0400)]
Zmiana 21 na ntyp1 w unres SRC_MD oraz SRC_MD-M
Adam Kazimierz Sieradzan [Wed, 29 Aug 2012 11:41:32 +0000 (07:41 -0400)]
Dzialajacy cluster dla D aminokwasow
Adam Kazimierz Sieradzan [Tue, 28 Aug 2012 13:33:32 +0000 (09:33 -0400)]
Zmiany do clustrowania dla D aminokwasow single chain.
Adam Kazimierz Sieradzan [Fri, 24 Aug 2012 12:07:29 +0000 (08:07 -0400)]
Dzialajaczy dla D aminokwasow whama(mono) psuedosymetria dla GABowego
Adam Kazimierz Sieradzan [Wed, 22 Aug 2012 12:44:08 +0000 (08:44 -0400)]
poprawa w Pamread.F dla monochain wham
Adam Kazimierz Sieradzan [Fri, 17 Aug 2012 07:00:23 +0000 (03:00 -0400)]
Wham po zmianach i dzialajac dla D aminokwasow i BEZ roznic energi ESTR.
Adam Kazimierz Sieradzan [Tue, 7 Aug 2012 08:34:18 +0000 (04:34 -0400)]
Running D-aminoacid after passed tests. Still problem with
gamsc(21)=1.00d0
Adam Kazimierz Sieradzan [Tue, 17 Jul 2012 07:01:49 +0000 (03:01 -0400)]
D i L aminokwasy dzialajace dla src_MD
Adam Kazimierz Sieradzan [Mon, 9 Jul 2012 07:46:21 +0000 (03:46 -0400)]
D i L aminokwasy tuz przed testami
Adam Kazimierz Sieradzan [Fri, 6 Jul 2012 08:18:36 +0000 (04:18 -0400)]
Wyrowanie w COmmonie...
Adam Kazimierz Sieradzan [Fri, 6 Jul 2012 06:08:43 +0000 (02:08 -0400)]
zmiana do DiL
Adam Kazimierz Sieradzan [Thu, 5 Jul 2012 09:51:00 +0000 (05:51 -0400)]
DIL zmiana w param read
Adam Kazimierz Sieradzan [Thu, 5 Jul 2012 07:51:28 +0000 (03:51 -0400)]
dodanie do gitignor kolejnych moich poligonowy plikow
Adam Kazimierz Sieradzan [Thu, 5 Jul 2012 07:50:05 +0000 (03:50 -0400)]
Rozgrzebany DIL
Dawid Jagiela [Wed, 27 Jun 2012 12:23:49 +0000 (14:23 +0200)]
fixed broken (by adasko) alignment in COMMON.SCCOR
Adam Kazimierz Sieradzan [Wed, 27 Jun 2012 11:53:41 +0000 (07:53 -0400)]
Merge branch 'adasko' into devel
Conflicts:
.gitignore
bin/unres/MD/unres_ifort_MPICH_GAB.exe
source/cluster/wham/src/DIMENSIONS.COMPAR
source/cluster/wham/src/Makefile
source/wham/src/Makefile
source/wham/src/cinfo.f
source/wham/src/tmptmp
Adam Kazimierz Sieradzan [Wed, 27 Jun 2012 11:40:02 +0000 (07:40 -0400)]
Merge branch 'devel' of mmka.chem.univ.gda.pl:unres into devel
Adam Kazimierz Sieradzan [Wed, 27 Jun 2012 11:39:16 +0000 (07:39 -0400)]
git ignore
Adam Kazimierz Sieradzan [Wed, 27 Jun 2012 11:37:49 +0000 (07:37 -0400)]
glupia zmiana
Adam Kazimierz Sieradzan [Wed, 27 Jun 2012 11:32:25 +0000 (07:32 -0400)]
Wprowadzenie SCCOR do WHAMa i CLUSTROWNIA
Dawid Jagiela [Wed, 20 Jun 2012 20:53:36 +0000 (22:53 +0200)]
LAM/MPI boot ctest modification
Dawid Jagiela [Tue, 19 Jun 2012 13:22:11 +0000 (15:22 +0200)]
added -cpp flag to force preprocesing for all files in gfortran
Dawid Jagiela [Tue, 19 Jun 2012 13:04:51 +0000 (15:04 +0200)]
Moved ifdef MOMENT part from COMMON.CONTACTS to COMMON.CONTACTS.MOMENT and aplied preprocesor directives
Dawid Jagiela [Mon, 18 Jun 2012 20:13:38 +0000 (22:13 +0200)]
enable compiler preprocesor flags for non-standard files (COMMON.*) in gfortran for cmake
Dawid Jagiela [Mon, 18 Jun 2012 19:55:36 +0000 (21:55 +0200)]
added source/cluster/wham/src/gnmr1.f to cmake build
Dawid Jagiela [Mon, 18 Jun 2012 19:42:57 +0000 (21:42 +0200)]
added gnmr1.f to sources in cmake builds
Dawid Jagiela [Mon, 18 Jun 2012 19:31:24 +0000 (21:31 +0200)]
fixed merge conflict in readrtns_csa.F
Dawid Jagiela [Mon, 18 Jun 2012 19:16:05 +0000 (21:16 +0200)]
fixed source/xdrfpdb/src-M/xdrf2pdb-m.F
Dawid Jagiela [Mon, 18 Jun 2012 19:02:13 +0000 (21:02 +0200)]
fixed merge renamed source file: newconf.f is now newconf.F
Dawid Jagiela [Mon, 18 Jun 2012 18:55:41 +0000 (20:55 +0200)]
resolving merge conflicts
Adam Liwo [Mon, 18 Jun 2012 14:08:46 +0000 (10:08 -0400)]
Merge branch 'devel' of mmka.chem.univ.gda.pl:unres into devel
merge adam->devel (2nd attempt)
Conflicts:
.gitignore
bin/unres/MD/unres_ifort_MPICH_GAB.exe
examples/unres/MD/ff_gab/1L2Y_minim.inp
source/cluster/wham/src/DIMENSIONS.COMPAR
source/cluster/wham/src/include_unres/COMMON.INTERACT
source/cluster/wham/src/include_unres/COMMON.SBRIDGE
source/cluster/wham/src/include_unres/COMMON.TORSION
source/unres/src_MD/cinfo.f
source/unres/src_MIN/Makefile
source/xdrfpdb/src-M/xdrf
source/xdrfpdb/src/xdrf
source/xdrfpdb/src/xdrf2ang.f
source/xdrfpdb/src/xdrf2pdb-m.F
Adam Liwo [Mon, 18 Jun 2012 13:58:32 +0000 (09:58 -0400)]
Merge branch 'adam' into devel
Merging adam with devel
Conflicts:
source/unres/src_CSA/readrtns_csa.F
Dawid Jagiela [Mon, 18 Jun 2012 11:25:44 +0000 (13:25 +0200)]
fixed indent for gfortran build in source/unres/src_MD/parmread.F
Dawid Jagiela [Mon, 18 Jun 2012 10:46:01 +0000 (12:46 +0200)]
Merge branch 'devel' of mmka:unres into devel
Dawid Jagiela [Mon, 18 Jun 2012 10:43:28 +0000 (12:43 +0200)]
removed MPI form CMakeLists.txt in xdrfpdb
more verbose output in xdrf2pdb-m.F
Adam Kazimierz Sieradzan [Mon, 18 Jun 2012 10:35:12 +0000 (06:35 -0400)]
unified .gitignore
Adam Kazimierz Sieradzan [Mon, 18 Jun 2012 10:33:31 +0000 (06:33 -0400)]
small fix in .gitingnore
Adam Kazimierz Sieradzan [Mon, 18 Jun 2012 10:22:21 +0000 (06:22 -0400)]
Merge branch 'adasko' into devel
Conflicts:
.gitignore
Adam Kazimierz Sieradzan [Mon, 18 Jun 2012 10:10:09 +0000 (06:10 -0400)]
poprawka gitignore
Adam Kazimierz Sieradzan [Mon, 18 Jun 2012 10:08:32 +0000 (06:08 -0400)]
zmiana w git ignore
Adam Kazimierz Sieradzan [Mon, 18 Jun 2012 09:56:28 +0000 (05:56 -0400)]
zmiany po usunieciu diagnostyki...
Adam Liwo [Fri, 15 Jun 2012 19:09:20 +0000 (15:09 -0400)]
6/15/2012 by Adam
Minor changes; linked parallal Makefile in CSA
Adam Kazimierz Sieradzan [Fri, 15 Jun 2012 07:04:52 +0000 (03:04 -0400)]
dzialajacy grad check....
Adam Liwo [Thu, 14 Jun 2012 20:20:40 +0000 (16:20 -0400)]
6/14/12 by Adam: unnecessary files deleted
Adam Liwo [Thu, 14 Jun 2012 20:16:07 +0000 (16:16 -0400)]
6/14/12 by Adam - changes committed
Adam Liwo [Thu, 14 Jun 2012 20:10:25 +0000 (16:10 -0400)]
6/14/2012 by Adam
1. Fixed a bug in the minimization in angles im all versions; varia
was a simple variable in the calling and a vector in the called subroutine.
2. Removed (wrong) temperature scaling in the CSA snd in the MD version.
3. Added selection of printout information in SUMSL.
Adam Kazimierz Sieradzan [Thu, 14 Jun 2012 11:03:08 +0000 (07:03 -0400)]
Dzialajacy INTERTYP=1 i INTERTYP=2
Adam Liwo [Mon, 11 Jun 2012 14:43:15 +0000 (10:43 -0400)]
6/11/2012 by Adam
Yet another revision of xdrf2pdb-m. Error detected in description; directory src-M all pertains to
multi-chain systems (but the programs can also be used for single-chain systems). xdrf2pdb-m for
single-chain systems is in src
Adam Liwo [Mon, 11 Jun 2012 14:25:25 +0000 (10:25 -0400)]
6/11/2012 by Adam
xdrf-m corrected (list of arguments); changes in manual required!
Dawid Jagiela [Mon, 11 Jun 2012 12:58:33 +0000 (14:58 +0200)]
fixed iblnk in xdrf2ang
Dawid Jagiela [Mon, 11 Jun 2012 12:34:03 +0000 (14:34 +0200)]
added ctests for xdrf2ang
Dawid Jagiela [Mon, 11 Jun 2012 12:02:09 +0000 (14:02 +0200)]
fix of malloc in xdrf2pdb-m
Dawid Jagiela [Mon, 11 Jun 2012 11:56:31 +0000 (13:56 +0200)]
fix of xdrf2ang
Cezary Czaplewski [Wed, 9 May 2012 12:02:13 +0000 (14:02 +0200)]
DFA is switched off by default
Adam Liwo [Mon, 11 Jun 2012 11:07:18 +0000 (07:07 -0400)]
6/11/2012 Changes of the CSA version
Adam Liwo [Mon, 11 Jun 2012 11:06:28 +0000 (07:06 -0400)]
6/11/2012 Update of the CSA version
Dawid Jagiela [Fri, 8 Jun 2012 11:42:41 +0000 (13:42 +0200)]
added ctest/1LE1_mremd_MD000.cx for xdrf2pdb-m testing
Dawid Jagiela [Tue, 5 Jun 2012 14:05:10 +0000 (16:05 +0200)]
xdrf2pdb programs doesn't require MPI so MPI-flags ware removed
Dawid Jagiela [Tue, 5 Jun 2012 13:36:42 +0000 (15:36 +0200)]
added ctests for xdrf2pdb (one & three letter sequence )
Dawid Jagiela [Tue, 5 Jun 2012 12:50:33 +0000 (14:50 +0200)]
UNRES single MD for MPI ctest file permissions fix
Adam Kazimierz Sieradzan [Tue, 5 Jun 2012 10:40:34 +0000 (06:40 -0400)]
UDALO SIE TERAZ DEBUG
Dawid Jagiela [Tue, 5 Jun 2012 09:28:33 +0000 (11:28 +0200)]
added MPI ctest for unres single MD
Adam Kazimierz Sieradzan [Tue, 29 May 2012 12:02:25 +0000 (08:02 -0400)]
kolejna
Adam Kazimierz Sieradzan [Tue, 29 May 2012 11:18:45 +0000 (07:18 -0400)]
zmienionwe zostaly i zostal chyba tylko int to cart deriv
Adam Kazimierz Sieradzan [Tue, 29 May 2012 09:54:26 +0000 (05:54 -0400)]
sadas
Adam Liwo [Tue, 29 May 2012 08:52:17 +0000 (04:52 -0400)]
5/29/2012 by Adam
1. Fixed NaNs in wham (more stable computation of window free energies).
2. Minor fixes in cluster
3. Added exmaple with minimization in MD examples
Dawid Jagiela [Sun, 27 May 2012 21:45:02 +0000 (23:45 +0200)]
compile_definitions workaround (cmake does not pass it to last file on list) for unres/src_MD-M/CMakeLists.txt
Dawid Jagiela [Sun, 27 May 2012 19:19:37 +0000 (21:19 +0200)]
included <stdio.h> in proc_proc.c
Dawid Jagiela [Sun, 27 May 2012 19:06:40 +0000 (21:06 +0200)]
sscanf EOF fix in source/wham/src-M/proc_proc.c
Dawid Jagiela [Sun, 27 May 2012 18:56:53 +0000 (20:56 +0200)]
closing ascii art frames in energy_p_new.F
Dawid Jagiela [Sun, 27 May 2012 18:34:03 +0000 (20:34 +0200)]
flags typo fix
Dawid Jagiela [Sat, 26 May 2012 21:51:06 +0000 (23:51 +0200)]
added header for proc_proc.c
Dawid Jagiela [Sat, 26 May 2012 21:19:02 +0000 (23:19 +0200)]
wham compinfo EOF fix
Dawid Jagiela [Sat, 26 May 2012 21:12:28 +0000 (23:12 +0200)]
EOF warning fix
Dawid Jagiela [Sat, 26 May 2012 17:01:29 +0000 (19:01 +0200)]
compinfo.c rewrite
Dawid Jagiela [Sat, 26 May 2012 16:25:22 +0000 (18:25 +0200)]
void cast on fgets & fscanf in compinfo.c
Dawid Jagiela [Sat, 26 May 2012 15:50:05 +0000 (17:50 +0200)]
compinfo.c warning supresion
Dawid Jagiela [Fri, 25 May 2012 12:16:23 +0000 (14:16 +0200)]
gfortran fix for cluster/wham/src build
Dawid Jagiela [Thu, 24 May 2012 20:25:15 +0000 (22:25 +0200)]
gfortran proc_proc.c build flags fix in source/cluster/wham/src-M
Dawid Jagiela [Tue, 22 May 2012 21:33:00 +0000 (23:33 +0200)]
integer overflow fixed in xdrf2x.F
Dawid Jagiela [Tue, 22 May 2012 21:06:12 +0000 (23:06 +0200)]
more xdrfpdb fixes for gfortran build
Dawid Jagiela [Tue, 22 May 2012 20:50:22 +0000 (22:50 +0200)]
gfortran patch for xdrf2ang.f
Dawid Jagiela [Sun, 20 May 2012 22:07:12 +0000 (00:07 +0200)]
added missing source cluster/wham/src-M
Dawid Jagiela [Sun, 20 May 2012 21:36:29 +0000 (23:36 +0200)]
cluster/wham hc.f gfortran fix