[ViewVC] Log of: group/trunk/OOPSE/libBASS

Revision 1268 - Directory Listing - [select for diffs]
Modified Fri Jun 11 17:16:21 2004 UTC (20 years, 10 months ago) by tim
Diff to previous 1260

roll in progress

Revision 1260 - Directory Listing - [select for diffs]
Modified Fri Jun 11 14:13:54 2004 UTC (20 years, 10 months ago) by gezelter
Diff to previous 1257

Added forceFieldVariant global

Revision 1257 - Directory Listing - [select for diffs]
Modified Thu Jun 10 15:00:56 2004 UTC (20 years, 10 months ago) by gezelter
Diff to previous 1256

Removed debugging printf statements

Revision 1256 - Directory Listing - [select for diffs]
Modified Thu Jun 10 14:59:14 2004 UTC (20 years, 10 months ago) by gezelter
Diff to previous 1252

Fixed indexing bug in stamps

Revision 1252 - Directory Listing - [select for diffs]
Modified Mon Jun 7 14:26:33 2004 UTC (20 years, 11 months ago) by gezelter
Diff to previous 1236

Fixes from gcc -Wall

Revision 1236 - Directory Listing - [select for diffs]
Modified Fri Jun 4 14:17:15 2004 UTC (20 years, 11 months ago) by gezelter
Diff to previous 1235

Not used anymore

Revision 1235 - Directory Listing - [select for diffs]
Modified Fri Jun 4 14:11:05 2004 UTC (20 years, 11 months ago) by gezelter
Diff to previous 1234

forgot to add these

Revision 1234 - Directory Listing - [select for diffs]
Modified Fri Jun 4 03:15:31 2004 UTC (20 years, 11 months ago) by tim
Diff to previous 1233

new rattle algorithm is working

Revision 1233 - Directory Listing - [select for diffs]
Modified Fri Jun 4 02:38:23 2004 UTC (20 years, 11 months ago) by gezelter
Diff to previous 1223

Config changes for fortran access to SimError

Revision 1223 - Directory Listing - [select for diffs]
Modified Wed Jun 2 18:27:38 2004 UTC (20 years, 11 months ago) by gezelter
Diff to previous 1220

starting fortran-usable version of simError

Revision 1220 - Directory Listing - [select for diffs]
Modified Wed Jun 2 14:56:06 2004 UTC (20 years, 11 months ago) by chrisfen
Diff to previous 1218

Formatting Changes

Revision 1218 - Directory Listing - [select for diffs]
Modified Wed Jun 2 14:21:54 2004 UTC (20 years, 11 months ago) by gezelter
Diff to previous 1216

severity levels in simError

Revision 1216 - Directory Listing - [select for diffs]
Modified Tue Jun 1 21:44:54 2004 UTC (20 years, 11 months ago) by gezelter
Diff to previous 1210

Bug fix (memory leak)

Revision 1210 - Directory Listing - [select for diffs]
Modified Tue Jun 1 14:27:28 2004 UTC (20 years, 11 months ago) by chrisfen
Diff to previous 1209

Added useLiquidThermInt keyword and changed useThermInt to useSolidThermInt

Revision 1209 - Directory Listing - [select for diffs]
Modified Tue Jun 1 14:21:06 2004 UTC (20 years, 11 months ago) by chrisfen
Diff to previous 1188

Paving the way for separate solid and liquid thermodynamic integration routines

Revision 1188 - Directory Listing - [select for diffs]
Modified Sat May 22 18:17:05 2004 UTC (20 years, 11 months ago) by chrisfen
Diff to previous 1181

Added Bass keyword useThermInt.

Revision 1181 - Directory Listing - [select for diffs]
Modified Thu May 20 20:27:26 2004 UTC (20 years, 11 months ago) by chrisfen
Diff to previous 1171

Hopefully this commit included the bass keywords

Revision 1171 - Directory Listing - [select for diffs]
Modified Wed May 12 20:13:58 2004 UTC (20 years, 11 months ago) by gezelter
Diff to previous 1156

Starting to change the error model

Revision 1156 - Directory Listing - [select for diffs]
Modified Tue May 11 20:07:56 2004 UTC (20 years, 11 months ago) by gezelter
Diff to previous 1153

bugfix for cutoffGroup

Revision 1153 - Directory Listing - [select for diffs]
Modified Tue May 11 04:21:52 2004 UTC (20 years, 11 months ago) by gezelter
Diff to previous 1137

BASS changes for adding CutoffGroups to molecules.  Also restructured
the plethora of cutoff radii into one cutoffRadius and one
switchingRadius.  Also removed the useMolecularCutoffs keyword

Revision 1137 - Directory Listing - [select for diffs]
Modified Wed Apr 28 21:39:12 2004 UTC (21 years ago) by gezelter
Diff to previous 1135

useMolecularCutoffs added to Globals

Revision 1135 - Directory Listing - [select for diffs]
Modified Mon Apr 26 21:16:07 2004 UTC (21 years ago) by mmeineke
Diff to previous 1113

modified the defaults for the system init time and system init state.

Revision 1113 - Directory Listing - [select for diffs]
Modified Thu Apr 15 16:18:26 2004 UTC (21 years ago) by tim
Diff to previous 1103

fix whole bunch of bugs :-)

Revision 1103 - Directory Listing - [select for diffs]
Modified Tue Apr 13 16:25:13 2004 UTC (21 years ago) by gezelter
Diff to previous 1099

Added Integrable (will back out momentarily)

Revision 1099 - Directory Listing - [select for diffs]
Modified Mon Apr 12 20:33:12 2004 UTC (21 years ago) by gezelter
Diff to previous 1093

Changes for RigidBody dynamics

Revision 1093 - Directory Listing - [select for diffs]
Modified Wed Mar 17 14:22:59 2004 UTC (21 years, 1 month ago) by tim
Diff to previous 1091

incorporate SMD into ZConstraint,it does not sound a good choice, next commit will seperate SMD and ZConstraint

Revision 1091 - Directory Listing - [select for diffs]
Modified Tue Mar 16 19:22:56 2004 UTC (21 years, 1 month ago) by tim
Diff to previous 1066

ZConstraint now can support sequential moving. Refactorying is needed to support SMD in ZConstraint

Revision 1066 - Directory Listing - [select for diffs]
Modified Tue Feb 24 16:36:33 2004 UTC (21 years, 2 months ago) by tim
Diff to previous 1035

*** empty log message ***

Revision 1035 - Directory Listing - [select for diffs]
Modified Fri Feb 6 21:37:59 2004 UTC (21 years, 3 months ago) by tim
Diff to previous 1031

Single version of energy minimization for argon is working, need to add constraint

Revision 1031 - Directory Listing - [select for diffs]
Modified Fri Feb 6 18:58:06 2004 UTC (21 years, 3 months ago) by tim
Diff to previous 998

Add some lines into global.cpp to make it work with energy minimization

Revision 998 - Directory Listing - [select for diffs]
Modified Thu Jan 29 23:01:17 2004 UTC (21 years, 3 months ago) by gezelter
Diff to previous 993

member list fixes for rigid bodies

Revision 993 - Directory Listing - [select for diffs]
Modified Tue Jan 27 20:34:11 2004 UTC (21 years, 3 months ago) by gezelter
Diff to previous 988

Fix to new RigidBody stuff

Revision 988 - Directory Listing - [select for diffs]
Modified Tue Jan 27 19:37:48 2004 UTC (21 years, 3 months ago) by gezelter
Diff to previous 982

More BASS changes to do new rigidBody scheme

Revision 982 - Directory Listing - [select for diffs]
Modified Mon Jan 26 21:26:40 2004 UTC (21 years, 3 months ago) by gezelter
Diff to previous 981

Changed default orientation in BASS to use Euler angles in the
following order: phi, theta, psi
Removed the ability to set orientation using a unit vector

Revision 981 - Directory Listing - [select for diffs]
Modified Mon Jan 26 18:52:42 2004 UTC (21 years, 3 months ago) by gezelter
Diff to previous 957

Fix broken atom assignment for rigid bodies

Revision 957 - Directory Listing - [select for diffs]
Modified Mon Jan 19 16:08:21 2004 UTC (21 years, 3 months ago) by gezelter
Diff to previous 855

BASS changes to add RigidBodies and LJrcut

Revision 855 - Directory Listing - [select for diffs]
Modified Thu Nov 6 22:01:37 2003 UTC (21 years, 6 months ago) by mmeineke
Diff to previous 854

added the following parameters to BASS:
   * useInitialExtendedSystemState
   * orthoBoxTolerance
   * useIntiTime => useInitialTime

Revision 854 - Directory Listing - [select for diffs]
Modified Thu Nov 6 19:24:31 2003 UTC (21 years, 6 months ago) by mmeineke
Diff to previous 846

fixed the includes in the Make.dep

Revision 846 - Directory Listing - [select for diffs]
Modified Fri Oct 31 18:28:27 2003 UTC (21 years, 6 months ago) by mmeineke
Diff to previous 842

added template stuff to the Maikefile template

Revision 842 - Directory Listing - [select for diffs]
Modified Wed Oct 29 20:40:08 2003 UTC (21 years, 6 months ago) by mmeineke
Diff to previous 840

fixed a stdlib.h include error

Revision 840 - Directory Listing - [select for diffs]
Modified Wed Oct 29 14:29:12 2003 UTC (21 years, 6 months ago) by gezelter
Diff to previous 828

C++ compatibility for templates

Revision 828 - Directory Listing - [select for diffs]
Modified Tue Oct 28 16:03:06 2003 UTC (21 years, 6 months ago) by gezelter
Diff to previous 811

replace c++ header stuff with more portable c header stuff
Also, mod file fixes and portability changes

Revision 811 - Directory Listing - [select for diffs]
Modified Tue Oct 21 19:33:19 2003 UTC (21 years, 6 months ago) by mmeineke
Diff to previous 796

added useInitTime to the BASS syntax.
   * useInitTime = false: sets the origin time to 0.0 regardless of the time stamp in the .init file
   * default=> useInitTime = true;

Revision 796 - Directory Listing - [select for diffs]
Modified Fri Oct 3 22:01:46 2003 UTC (21 years, 7 months ago) by mmeineke
Diff to previous 790

changed the formating ogf the error statements in simError

Revision 790 - Directory Listing - [select for diffs]
Modified Mon Sep 29 21:16:11 2003 UTC (21 years, 7 months ago) by mmeineke
Diff to previous 787

fixed a lot of warnings and errors found with SUN's SUNWspro.s1s7

Revision 787 - Directory Listing - [select for diffs]
Modified Thu Sep 25 19:27:15 2003 UTC (21 years, 7 months ago) by mmeineke
Diff to previous 785

cleaned things with gcc -Wall and g++ -Wall

Revision 785 - Directory Listing - [select for diffs]
Modified Thu Sep 25 16:42:34 2003 UTC (21 years, 7 months ago) by gezelter
Diff to previous 747

fixes for configure

Revision 747 - Directory Listing - [select for diffs]
Modified Fri Sep 5 21:28:52 2003 UTC (21 years, 8 months ago) by gezelter
Diff to previous 745

Changes to autoconf / configure method of configuring OOPSE

Revision 745 - Directory Listing - [select for diffs]
Modified Thu Sep 4 21:48:07 2003 UTC (21 years, 8 months ago) by mmeineke
Diff to previous 718

added resetTime to the Global namespace.

Revision 718 - Directory Listing - [select for diffs]
Modified Mon Aug 25 21:51:30 2003 UTC (21 years, 8 months ago) by gezelter
Diff to previous 708

*** empty log message ***

Revision 708 - Directory Listing - [select for diffs]
Modified Wed Aug 20 22:23:34 2003 UTC (21 years, 8 months ago) by tim
Diff to previous 706

user can setup seed in bass file now, if he does not specify any value for
seed, oopse will take the value of seconds of system time as seed

Revision 706 - Directory Listing - [select for diffs]
Modified Wed Aug 20 19:41:37 2003 UTC (21 years, 8 months ago) by mmeineke
Diff to previous 704

updated the Changelog.

added some bug fixes for setting the random number generator seed value.

Revision 704 - Directory Listing - [select for diffs]
Modified Wed Aug 20 19:11:51 2003 UTC (21 years, 8 months ago) by tim
Diff to previous 699

bug fixed in ghost bend class

Revision 699 - Directory Listing - [select for diffs]
Modified Fri Aug 15 19:24:13 2003 UTC (21 years, 8 months ago) by tim
Diff to previous 693

Tested MPI version of Z-Constraint Method

Revision 693 - Directory Listing - [select for diffs]
Modified Wed Aug 13 19:21:53 2003 UTC (21 years, 8 months ago) by tim
Diff to previous 690

harmonic potential & z-contraint method

Revision 690 - Directory Listing - [select for diffs]
Modified Tue Aug 12 21:44:06 2003 UTC (21 years, 8 months ago) by mmeineke
Diff to previous 689

fixed a really annoying bug in Directional Atom, where mu was getting written to pseudorandom memory location.

Revision 689 - Directory Listing - [select for diffs]
Modified Tue Aug 12 19:56:49 2003 UTC (21 years, 8 months ago) by tim
Diff to previous 682

debugging globals

Revision 682 - Directory Listing - [select for diffs]
Modified Tue Aug 12 17:51:33 2003 UTC (21 years, 8 months ago) by tim
Diff to previous 675

added harmonical potential to z-constraint method

Revision 675 - Directory Listing - [select for diffs]
Modified Mon Aug 11 19:38:44 2003 UTC (21 years, 8 months ago) by mmeineke
Diff to previous 659

Added zConstraint into the BASS language syntax.

Revision 659 - Directory Listing - [select for diffs]
Modified Thu Jul 31 15:38:08 2003 UTC (21 years, 9 months ago) by tim
Diff to previous 655

added z-constraint parameters to the globals

Revision 655 - Directory Listing - [select for diffs]
Modified Tue Jul 29 16:32:06 2003 UTC (21 years, 9 months ago) by mmeineke
Diff to previous 583

*** empty log message ***

Revision 583 - Directory Listing - [select for diffs]
Modified Wed Jul 9 15:34:04 2003 UTC (21 years, 10 months ago) by mmeineke
Diff to previous 579

starting some work for xlate

Revision 579 - Directory Listing - [select for diffs]
Modified Wed Jul 9 13:56:27 2003 UTC (21 years, 10 months ago) by gezelter
Diff to previous 573

Removed Qmass

Revision 573 - Directory Listing - [select for diffs]
Modified Thu Jul 3 19:41:26 2003 UTC (21 years, 10 months ago) by mmeineke
Diff to previous 572

 cleaned up the dependecy scripts in the makefiles

Revision 572 - Directory Listing - [select for diffs]
Modified Wed Jul 2 21:26:55 2003 UTC (21 years, 10 months ago) by mmeineke
Diff to previous 504

fixed the bugs introduced by switching the periodic box to a matrix

Revision 504 - Directory Listing - [select for diffs]
Modified Thu Apr 17 21:54:18 2003 UTC (22 years ago) by mmeineke
Diff to previous 481

fixed up sysBuild to where it should now build our systems

Revision 481 - Directory Listing - [select for diffs]
Modified Tue Apr 8 21:35:49 2003 UTC (22 years, 1 month ago) by gezelter
Diff to previous 474

Fixes for NPT / NVT

Revision 474 - Directory Listing - [select for diffs]
Modified Mon Apr 7 21:42:19 2003 UTC (22 years, 1 month ago) by gezelter
Diff to previous 465

Fixes for NPT and NVT

Revision 465 - Directory Listing - [select for diffs]
Modified Mon Apr 7 14:30:12 2003 UTC (22 years, 1 month ago) by gezelter
Diff to previous 448

Added targetPressure to BASS

Revision 448 - Directory Listing - [select for diffs]
Modified Thu Apr 3 20:57:23 2003 UTC (22 years, 1 month ago) by mmeineke
Diff to previous 447

a few fixes to simError.h

Revision 447 - Directory Listing - [select for diffs]
Modified Thu Apr 3 20:21:54 2003 UTC (22 years, 1 month ago) by mmeineke
Diff to previous 436

fixed some small things with simError.h

Revision 436 - Directory Listing - [select for diffs]
Modified Fri Mar 28 21:45:03 2003 UTC (22 years, 1 month ago) by chuckv
Diff to previous 434

Bug fixes in read-write routines.

Revision 434 - Directory Listing - [select for diffs]
Modified Fri Mar 28 19:30:59 2003 UTC (22 years, 1 month ago) by chuckv
Diff to previous 400

mpi fixes and debugging mpi read write from file.

Revision 400 - Directory Listing - [select for diffs]
Modified Tue Mar 25 14:29:12 2003 UTC (22 years, 1 month ago) by mmeineke
Diff to previous 399

*** empty log message ***

Revision 399 - Directory Listing - [select for diffs]
Modified Tue Mar 25 14:29:06 2003 UTC (22 years, 1 month ago) by mmeineke
Diff to previous 394

added dummy files to keep the build deirectories from being pruned.

Revision 394 - Directory Listing - [select for diffs]
Modified Mon Mar 24 21:55:34 2003 UTC (22 years, 1 month ago) by gezelter
Diff to previous 385

electrostatic changes for dipole / RF separation

Revision 385 - Directory Listing - [select for diffs]
Modified Fri Mar 21 20:37:58 2003 UTC (22 years, 1 month ago) by gezelter
Diff to previous 379

Makefile fixes, directory re-org, autoconf fixes

Revision 379 - Directory Listing - [select for diffs]
Modified Fri Mar 21 17:52:35 2003 UTC (22 years, 1 month ago) by mmeineke
Diff to previous 378

Makefile fixes for depends

Revision 378 - Directory Listing - [select for diffs]
Added Fri Mar 21 17:42:12 2003 UTC (22 years, 1 month ago) by mmeineke

This commit was generated by cvs2svn to compensate for changes in r377,
which included commits to RCS files with non-trunk default branches.

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