Added sitePotentials for the Choi et al. potential-frequency maps for nitriles
Fixes for ConstraintWriter in parallel, some cppcheck cleanup starting preparation for 2.2 release
Revision string moves to its own cpp file that is compiled, and out of a defined string. This will make it a bit easier to migrate to git when the time comes.
Fixed a few MPI issues that were triggered in mpich.
Fixes to deal with deprecation of MPI C++ bindings. We've reverted back to the C calls.
Rewrote much of selection module, added a bond correlation function
Some MPI include re-ordering to work with the Intel MPI implementation.
Preparing for official 2.1 release (clean-up)
MERGE OpenMD development 1783:1878 into trunk
Added a version and revision comment line to metadata files
Parallel fixes for selection syntax (e.g. DistanceFinder).
Some parallel fixes for "select all" selection scripts. The distance finder selection, e.g. "select within(4.0, Au)", still needs work, however.
Updating MPI calls to C++, fixing a DumpWriter bug, cleaning cruft
Cleaning up some warning messages on linux
Various Windows compilation fixes
MERGE OpenMD development branch 1465:1781 into trunk
Adding property set to svn entries
Almost all of the changes necessary to create OpenMD out of our old project (OOPSE-4)
General bug-fixes and other changes to make particle pots work with the Helfand Energy correlation function
more changes for 1-2, 1-3, 1-4 interactions plus some initialization-ordering fixes to make gcc -Wall happier.
Changes for implementing Amber force field: Added Inversions and worked on BaseAtomTypes so that they'd function with the fortran side.
A bunch of minor changes to make MPI compilation faster than the double compilation we do now...
Removed debug message from simcreator.
fixing bond order parameter code
fixed some bugs in DumpWriter, eliminated some extra printing of debugging information
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.
Adding single precision capabilities to c++ side
Adding spherical boundary conditions to LD integrator
instead of printing to std::cout, throwing an exception when error is found.
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;
Fixed issue with symbol naming and added call to set force options in SimCreator.
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.
End of the Link --> List Return of the Oject-Oriented replace yacc/lex parser with antlr parser
OptionSectionParser get compiled
rewrite Globals
Shapes is limping along with a array bounds overwrite (I think...). At least the parser loads the forcefield fine...
more memory leak are fixed
fix a typo in MultipoleAtomTypesSectionParser
First commit of the new restraints code
Using OOPSE_itoa and checking a NULL left over from the LinkedList days
SPRNG eradication project
info_ in Velocitizer is not initialized which causes a seg fault
remove default parameter from MersenneTwister.hpp which causes all kinds of trouble. Refactory random number generator
replace SPRNG by MTRand
adding OOPSERandNumGen
adding MersenneTwister random number generator
fix a bug in determing the global index for rigidbodies
remove some useless files
(1) complete section parser's error message (2) add GhostTorsion (3) accumulate inertial tensor from the directional atoms before calculate rigidbody's inertial tensor
merging new_design branch into OOPSE-2.0
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