ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/OpenMD/branches/development/src/brains/SimCreator.cpp
Revision 1794 - (view) (annotate) - [select for diffs]
Modified Thu Sep 6 19:44:06 2012 UTC (12 years, 7 months ago) by gezelter
File length: 31329 byte(s)
Diff to previous 1787
Merging some of the trunk changes back to the development branch,
cleaning up a datastorage bug

Revision 1787 - (view) (annotate) - [select for diffs]
Modified Wed Aug 29 18:13:11 2012 UTC (12 years, 8 months ago) by gezelter
File length: 31021 byte(s)
Diff to previous 1769
Massive multipole rewrite

Revision 1769 - (view) (annotate) - [select for diffs]
Modified Mon Jul 9 14:15:52 2012 UTC (12 years, 9 months ago) by gezelter
File length: 31104 byte(s)
Diff to previous 1767
Code readability updates.

Revision 1767 - (view) (annotate) - [select for diffs]
Modified Fri Jul 6 22:01:58 2012 UTC (12 years, 9 months ago) by gezelter
File length: 31174 byte(s)
Diff to previous 1757
Various fixes required to compile OpenMD with the MS Visual C++ compiler

Revision 1757 - (view) (annotate) - [select for diffs]
Modified Tue Jun 19 02:11:07 2012 UTC (12 years, 10 months ago) by gezelter
File length: 31168 byte(s)
Diff to previous 1725
Possibly fixed the rigid body global indexing issue.  Reformatted
comments. Started work on the FrameData section of Snapshot.
        

Revision 1725 - (view) (annotate) - [select for diffs]
Modified Sat May 26 18:13:43 2012 UTC (12 years, 11 months ago) by gezelter
File length: 31096 byte(s)
Diff to previous 1723
Individual ForceField classes have been removed (they were essentially
all duplicates anyway).  

ForceField has moved to brains, and since only one force field is in
play at any time, the ForceFieldFactory and Register methods have been
removed.  


Revision 1723 - (view) (annotate) - [select for diffs]
Modified Thu May 24 20:59:54 2012 UTC (12 years, 11 months ago) by gezelter
File length: 31144 byte(s)
Diff to previous 1715
Bug fixes for heat flux import

Revision 1715 - (view) (annotate) - [select for diffs]
Modified Tue May 22 21:55:31 2012 UTC (12 years, 11 months ago) by gezelter
File length: 30989 byte(s)
Diff to previous 1714
Adding more support structure for Fluctuating Charges.

Revision 1714 - (view) (annotate) - [select for diffs]
Modified Sat May 19 18:12:46 2012 UTC (12 years, 11 months ago) by gezelter
File length: 31057 byte(s)
Diff to previous 1711
Added ability to read / write dump files with fluctuating charges and
electric fields.

Revision 1711 - (view) (annotate) - [select for diffs]
Modified Sat May 19 02:58:35 2012 UTC (12 years, 11 months ago) by gezelter
File length: 30626 byte(s)
Diff to previous 1710
Some fixes for DataStorage issues.  Removed outdated zangle stuff that
has been replaced by the more modern restraints.

Revision 1710 - (view) (annotate) - [select for diffs]
Modified Fri May 18 21:44:02 2012 UTC (12 years, 11 months ago) by gezelter
File length: 30468 byte(s)
Diff to previous 1665
Added an adapter layer between the AtomType and the rest of the code to 
handle the bolt-on capabilities of new types. 

Fixed a long-standing bug in how storageLayout was being set to the maximum
possible value.

Started to add infrastructure for Polarizable and fluc-Q calculations.

Revision 1665 - (view) (annotate) - [select for diffs]
Modified Tue Nov 22 20:38:56 2011 UTC (13 years, 5 months ago) by gezelter
File length: 27362 byte(s)
Diff to previous 1627
updated copyright notices

Revision 1627 - (view) (annotate) - [select for diffs]
Modified Tue Sep 13 22:05:04 2011 UTC (13 years, 7 months ago) by gezelter
File length: 27296 byte(s)
Diff to previous 1613
Splitting out ifstrstream into a header and an implementation.  This
means that much of the code that depends on it can be compiled only
once and the parallel I/O is concentrated into a few files.  To do
this, a number of files that relied on basic_ifstrstream to load the
mpi header had to be modified to manage their own headers.


Revision 1613 - (view) (annotate) - [select for diffs]
Modified Thu Aug 18 20:18:19 2011 UTC (13 years, 8 months ago) by gezelter
File length: 27279 byte(s)
Diff to previous 1601
Fixed a parallel bug in computing exclude lists.
Added file versioning information in MD files.
Still tracking down cutoff group bugs.

Revision 1601 - (view) (annotate) - [select for diffs]
Modified Thu Aug 4 20:04:35 2011 UTC (13 years, 8 months ago) by gezelter
File length: 26387 byte(s)
Diff to previous 1600
removed spurious prints, fixed one bug, but there's still a parallel problem

Revision 1600 - (view) (annotate) - [select for diffs]
Modified Wed Aug 3 20:20:37 2011 UTC (13 years, 8 months ago) by gezelter
File length: 26985 byte(s)
Diff to previous 1597
Completing the Fortran removal project.  Fixes for compilation with
clang / llvm, debugging, removing code that we'd never used.

Revision 1597 - (view) (annotate) - [select for diffs]
Modified Tue Jul 26 15:49:24 2011 UTC (13 years, 9 months ago) by gezelter
File length: 27787 byte(s)
Diff to previous 1593
Debugging mainly

Revision 1593 - (view) (annotate) - [select for diffs]
Modified Fri Jul 15 21:35:14 2011 UTC (13 years, 9 months ago) by gezelter
File length: 27346 byte(s)
Diff to previous 1577
test

Revision 1577 - (view) (annotate) - [select for diffs]
Modified Wed Jun 8 20:26:56 2011 UTC (13 years, 10 months ago) by gezelter
File length: 27186 byte(s)
Diff to previous 1540
bug fixes

Revision 1540 - (view) (annotate) - [select for diffs]
Modified Mon Jan 17 21:34:36 2011 UTC (14 years, 3 months ago) by gezelter
File length: 27187 byte(s)
Diff to previous 1535
changes for new parallel architecture

Revision 1535 - (view) (annotate) - [select for diffs]
Modified Fri Dec 31 18:31:56 2010 UTC (14 years, 4 months ago) by gezelter
File length: 27210 byte(s)
Diff to previous 1469
Well, it compiles and builds, but still has a bus error at runtime.

Revision 1469 - (view) (annotate) - [select for diffs]
Modified Mon Jul 19 14:07:59 2010 UTC (14 years, 9 months ago) by gezelter
File length: 27244 byte(s)
Diff to previous 1465
attempts at c++->fortran linkage.  Still busticated.

Revision 1465 - (view) (annotate) - [select for diffs]
Modified Fri Jul 9 23:08:25 2010 UTC (14 years, 9 months ago) by chuckv
File length: 27240 byte(s)
Diff to previous 1442
Creating busticated version of OpenMD
Revision 1442 - (view) (annotate) - [select for diffs]
Modified Mon May 10 17:28:26 2010 UTC (14 years, 11 months ago) by gezelter
Original Path: trunk/src/brains/SimCreator.cpp
File length: 27240 byte(s)
Diff to previous 1390
Adding property set to svn entries

Revision 1390 - (view) (annotate) - [select for diffs]
Modified Wed Nov 25 20:02:06 2009 UTC (15 years, 5 months ago) by gezelter
Original Path: trunk/src/brains/SimCreator.cpp
File length: 27240 byte(s)
Diff to previous 1313
Almost all of the changes necessary to create OpenMD out of our old
project (OOPSE-4)

Revision 1313 - (view) (annotate) - [select for diffs]
Modified Wed Oct 22 20:01:49 2008 UTC (16 years, 6 months ago) by gezelter
Original Path: trunk/src/brains/SimCreator.cpp
File length: 26986 byte(s)
Diff to previous 1287
General bug-fixes and other changes to make particle pots work with
the Helfand Energy correlation function

Revision 1287 - (view) (annotate) - [select for diffs]
Modified Wed Sep 10 18:11:32 2008 UTC (16 years, 7 months ago) by gezelter
Original Path: trunk/src/brains/SimCreator.cpp
File length: 26953 byte(s)
Diff to previous 1277
more changes for 1-2, 1-3, 1-4 interactions plus some initialization-ordering
fixes to make gcc -Wall happier.

Revision 1277 - (view) (annotate) - [select for diffs]
Modified Mon Jul 14 12:35:58 2008 UTC (16 years, 9 months ago) by gezelter
Original Path: trunk/src/brains/SimCreator.cpp
File length: 26920 byte(s)
Diff to previous 1241
Changes for implementing Amber force field:  Added Inversions and
worked on BaseAtomTypes so that they'd function with the fortran side.

Revision 1241 - (view) (annotate) - [select for diffs]
Modified Fri Apr 25 15:14:47 2008 UTC (17 years ago) by gezelter
Original Path: trunk/src/brains/SimCreator.cpp
File length: 26932 byte(s)
Diff to previous 1136
A bunch of minor changes to make MPI compilation faster than
the double compilation we do now...

Revision 1136 - (view) (annotate) - [select for diffs]
Modified Sat May 26 17:53:52 2007 UTC (17 years, 11 months ago) by chuckv
Original Path: trunk/src/brains/SimCreator.cpp
File length: 26930 byte(s)
Diff to previous 1051
Removed debug message from simcreator.

Revision 1051 - (view) (annotate) - [select for diffs]
Modified Mon Sep 25 22:08:33 2006 UTC (18 years, 7 months ago) by gezelter
Original Path: trunk/src/brains/SimCreator.cpp
File length: 26992 byte(s)
Diff to previous 1025
fixing bond order parameter code

Revision 1025 - (view) (annotate) - [select for diffs]
Modified Wed Aug 30 20:33:44 2006 UTC (18 years, 8 months ago) by gezelter
Original Path: trunk/src/brains/SimCreator.cpp
File length: 26930 byte(s)
Diff to previous 1024
fixed some bugs in DumpWriter, eliminated some extra printing of
debugging information

Revision 1024 - (view) (annotate) - [select for diffs]
Modified Wed Aug 30 18:42:29 2006 UTC (18 years, 8 months ago) by tim
Original Path: trunk/src/brains/SimCreator.cpp
File length: 27096 byte(s)
Diff to previous 963
Massive changes preparing for release of OOPSE-4: The main difference
is that the new MD file format (.md, .dump, .eor) now contains meta-data
information along with the configuration information.

Revision 963 - (view) (annotate) - [select for diffs]
Modified Wed May 17 21:51:42 2006 UTC (18 years, 11 months ago) by tim
Original Path: trunk/src/brains/SimCreator.cpp
File length: 23341 byte(s)
Diff to previous 945
Adding single precision capabilities to c++ side

Revision 945 - (view) (annotate) - [select for diffs]
Modified Tue Apr 25 02:09:01 2006 UTC (19 years ago) by gezelter
Original Path: trunk/src/brains/SimCreator.cpp
File length: 23327 byte(s)
Diff to previous 845
Adding spherical boundary conditions to LD integrator

Revision 845 - (view) (annotate) - [select for diffs]
Modified Wed Jan 11 19:01:20 2006 UTC (19 years, 3 months ago) by tim
Original Path: trunk/src/brains/SimCreator.cpp
File length: 23292 byte(s)
Diff to previous 832
instead of printing to std::cout, throwing an exception when error is found.

Revision 832 - (view) (annotate) - [select for diffs]
Modified Fri Dec 30 15:32:55 2005 UTC (19 years, 4 months ago) by tim
Original Path: trunk/src/brains/SimCreator.cpp
File length: 21979 byte(s)
Diff to previous 823
In order to compile MPI version, we need to cast const char* to void* for stringstream.str();
Previous Makefile use bjects of single version to make the MPI library;

Revision 823 - (view) (annotate) - [select for diffs]
Modified Thu Dec 29 16:03:11 2005 UTC (19 years, 4 months ago) by chuckv
Original Path: trunk/src/brains/SimCreator.cpp
File length: 21940 byte(s)
Diff to previous 816
Fixed issue with symbol naming and added call to set force options in SimCreator.

Revision 816 - (view) (annotate) - [select for diffs]
Modified Fri Dec 16 18:26:41 2005 UTC (19 years, 4 months ago) by tim
Original Path: trunk/src/brains/SimCreator.cpp
File length: 21915 byte(s)
Diff to previous 770
the standard library came with SUN compiler does not have a conforming std::use_facet, define a macro
to handle it. Adding exception handling to SimCreator.

Revision 770 - (view) (annotate) - [select for diffs]
Modified Fri Dec 2 15:38:03 2005 UTC (19 years, 5 months ago) by tim
Original Path: trunk/src/brains/SimCreator.cpp
File length: 19946 byte(s)
Diff to previous 749
End of the Link --> List
Return of the Oject-Oriented
replace yacc/lex parser with antlr parser

Revision 749 - (view) (annotate) - [select for diffs]
Modified Wed Nov 16 23:10:02 2005 UTC (19 years, 5 months ago) by tim
Original Path: trunk/src/brains/SimCreator.cpp
File length: 19974 byte(s)
Diff to previous 665
OptionSectionParser get compiled

Revision 665 - (view) (annotate) - [select for diffs]
Modified Thu Oct 13 22:26:47 2005 UTC (19 years, 6 months ago) by tim
Original Path: trunk/src/brains/SimCreator.cpp
File length: 19973 byte(s)
Diff to previous 514
rewrite Globals

Revision 514 - (view) (annotate) - [select for diffs]
Modified Thu Apr 21 14:12:19 2005 UTC (20 years ago) by chrisfen
Original Path: trunk/src/brains/SimCreator.cpp
File length: 19987 byte(s)
Diff to previous 490
Shapes is limping along with a array bounds overwrite (I think...). At least the parser loads the forcefield fine...

Revision 490 - (view) (annotate) - [select for diffs]
Modified Wed Apr 13 18:41:17 2005 UTC (20 years ago) by tim
Original Path: trunk/src/brains/SimCreator.cpp
File length: 20004 byte(s)
Diff to previous 436
more memory leak are fixed

Revision 436 - (view) (annotate) - [select for diffs]
Modified Fri Mar 11 17:50:11 2005 UTC (20 years, 1 month ago) by tim
Original Path: trunk/src/brains/SimCreator.cpp
File length: 20123 byte(s)
Diff to previous 417
fix a typo in MultipoleAtomTypesSectionParser

Revision 417 - (view) (annotate) - [select for diffs]
Modified Thu Mar 10 15:10:24 2005 UTC (20 years, 1 month ago) by chrisfen
Original Path: trunk/src/brains/SimCreator.cpp
File length: 20267 byte(s)
Diff to previous 403
First commit of the new restraints code

Revision 403 - (view) (annotate) - [select for diffs]
Modified Tue Mar 8 21:06:49 2005 UTC (20 years, 1 month ago) by gezelter
Original Path: trunk/src/brains/SimCreator.cpp
File length: 19491 byte(s)
Diff to previous 397
Using OOPSE_itoa and checking a NULL left over from the LinkedList days

Revision 397 - (view) (annotate) - [select for diffs]
Modified Fri Mar 4 15:29:03 2005 UTC (20 years, 2 months ago) by gezelter
Original Path: trunk/src/brains/SimCreator.cpp
File length: 20766 byte(s)
Diff to previous 393
SPRNG eradication project

Revision 393 - (view) (annotate) - [select for diffs]
Modified Wed Mar 2 16:28:20 2005 UTC (20 years, 2 months ago) by tim
Original Path: trunk/src/brains/SimCreator.cpp
File length: 20788 byte(s)
Diff to previous 392
info_ in Velocitizer is not initialized which causes a seg fault

Revision 392 - (view) (annotate) - [select for diffs]
Modified Wed Mar 2 15:36:14 2005 UTC (20 years, 2 months ago) by tim
Original Path: trunk/src/brains/SimCreator.cpp
File length: 20741 byte(s)
Diff to previous 388
remove default parameter from MersenneTwister.hpp which causes all kinds of trouble.
Refactory random number generator

Revision 388 - (view) (annotate) - [select for diffs]
Modified Tue Mar 1 23:02:33 2005 UTC (20 years, 2 months ago) by tim
Original Path: trunk/src/brains/SimCreator.cpp
File length: 20729 byte(s)
Diff to previous 384
replace SPRNG by MTRand

Revision 384 - (view) (annotate) - [select for diffs]
Modified Tue Mar 1 19:11:47 2005 UTC (20 years, 2 months ago) by tim
Original Path: trunk/src/brains/SimCreator.cpp
File length: 20696 byte(s)
Diff to previous 381
adding OOPSERandNumGen

Revision 381 - (view) (annotate) - [select for diffs]
Modified Tue Mar 1 14:45:45 2005 UTC (20 years, 2 months ago) by tim
Original Path: trunk/src/brains/SimCreator.cpp
File length: 21567 byte(s)
Diff to previous 297
adding MersenneTwister random number generator

Revision 297 - (view) (annotate) - [select for diffs]
Modified Mon Feb 7 19:14:26 2005 UTC (20 years, 2 months ago) by tim
Original Path: trunk/src/brains/SimCreator.cpp
File length: 20891 byte(s)
Diff to previous 285
fix a bug in determing the global index for rigidbodies

Revision 285 - (view) (annotate) - [select for diffs]
Modified Fri Feb 4 05:26:30 2005 UTC (20 years, 2 months ago) by tim
Original Path: trunk/src/brains/SimCreator.cpp
File length: 20890 byte(s)
Diff to previous 273
remove some useless files

Revision 273 - (view) (annotate) - [select for diffs]
Modified Tue Jan 25 17:45:23 2005 UTC (20 years, 3 months ago) by tim
Original Path: trunk/src/brains/SimCreator.cpp
File length: 20788 byte(s)
Diff to previous 246
(1) complete section parser's error message
(2) add GhostTorsion
(3) accumulate inertial tensor from the directional atoms before calculate rigidbody's inertial tensor

Revision 246 - (view) (annotate) - [select for diffs]
Added Wed Jan 12 22:41:40 2005 UTC (20 years, 3 months ago) by gezelter
Original Path: trunk/src/brains/SimCreator.cpp
File length: 20659 byte(s)
merging new_design branch into OOPSE-2.0

Convenience Links

Links to HEAD: (view) (annotate)

Compare Revisions

This form allows you to request diffs between any two revisions of this file. For each of the two "sides" of the diff, enter a numeric revision.

  Diffs between and
  Type of Diff should be a