Revision 1825 - (view) (annotate) - [select for diffs]
Modified Wed Jan 9 19:27:52 2013 UTC (12 years, 3 months ago) by gezelter
File length: 27717 byte(s)
Diff to previous 1798

Deleting unused variables

Merged trunk changes into the development branch

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: 27791 byte(s)
Diff to previous 1767

Massive multipole rewrite

Various fixes required to compile OpenMD with the MS Visual C++ compiler

Revision 1764 - (view) (annotate) - [select for diffs]
Modified Tue Jul 3 18:32:27 2012 UTC (12 years, 9 months ago) by gezelter
File length: 27915 byte(s)
Diff to previous 1760

Refactored Snapshot and Stats to use the Accumulator classes.  Collected
a number of methods into Thermo that belonged there.

Some bugfixes (CholeskyDecomposition), more work on fluctuating charges,
migrating stats stuff into frameData

Revision 1733 - (view) (annotate) - [select for diffs]
Modified Tue Jun 5 17:48:40 2012 UTC (12 years, 10 months ago) by jmichalk
File length: 18865 byte(s)
Diff to previous 1723

Units fix for electronic temperature, we also need to initialize dVdFq

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: 15265 byte(s)
Diff to previous 1710

Adding more support structure for Fluctuating Charges.

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 1709 - (view) (annotate) - [select for diffs]
Modified Tue May 15 13:04:08 2012 UTC (12 years, 11 months ago) by gezelter
File length: 14402 byte(s)
Diff to previous 1665

Moving silly stuff out of Stats and into Snapshot.  Most of it should go
into a not-yet-implemented FrameData class.

updated copyright notices

Revision 1503 - (view) (annotate) - [select for diffs]
Modified Sat Oct 2 19:54:41 2010 UTC (14 years, 7 months ago) by gezelter
File length: 14345 byte(s)
Diff to previous 1465

Changes to remove more of the low level stuff from the fortran side.

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/Thermo.cpp
File length: 10353 byte(s)
Diff to previous 1390

Adding property set to svn entries

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/Thermo.cpp
File length: 10286 byte(s)
Diff to previous 1292

General bug-fixes and other changes to make particle pots work with
the Helfand Energy correlation function

fixed thermo bug

Revision 1291 - (view) (annotate) - [select for diffs]
Modified Thu Sep 11 19:40:59 2008 UTC (16 years, 7 months ago) by gezelter
Original Path: trunk/src/brains/Thermo.cpp
File length: 9896 byte(s)
Diff to previous 1126

Added some logic to print out a special pair distance as a column in
the stat file.  To use this feature, use taggedAtomPair = "0, 10" and
printTaggedPairDistance = "true" in the md file.  Then, the distance
between integrableObjects 0 and 10 will be computed and printed in
the stat file on each statWrite.

Massive update to do virials (both atomic and cutoff-group) correctly.
The rigid body constraint contributions had been missing and this was
masked by the use of cutoff groups...

Revision 998 - (view) (annotate) - [select for diffs]
Modified Mon Jul 3 13:18:43 2006 UTC (18 years, 10 months ago) by chrisfen
Original Path: trunk/src/brains/Thermo.cpp
File length: 7684 byte(s)
Diff to previous 963

Added simulation box dipole moment accumulation for the purposes of calculating dielectric constants

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/Thermo.cpp
File length: 7634 byte(s)
Diff to previous 833

Adding spherical boundary conditions to LD integrator

Long range potential return from fortran is already accumulated, it should not be accumulated again;
nGroupTypesCol is not initialized; GroupMaxCutoffCol is not allocated;

Revision 541 - (view) (annotate) - [select for diffs]
Modified Sun May 22 21:05:15 2005 UTC (19 years, 11 months ago) by tim
Original Path: trunk/src/brains/Thermo.cpp
File length: 7535 byte(s)
Diff to previous 538

adding keyword printPressureTensor

NPAT is working

Revision 507 - (view) (annotate) - [select for diffs]
Modified Fri Apr 15 22:04:00 2005 UTC (20 years ago) by gezelter
Original Path: trunk/src/brains/Thermo.cpp
File length: 7014 byte(s)
Diff to previous 246

xemacs has been drafted to perform our indentation services

merging new_design branch into OOPSE-2.0

Revision 3 - (view) (annotate) - [select for diffs]
Modified Fri Sep 24 16:27:58 2004 UTC (20 years, 7 months ago) by tim
Original Path: trunk/src/brains/Thermo.cpp
File length: 9957 byte(s)
Diff to previous 2

change the #include in source files

Import of OOPSE v. 2.0