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Revision 1878 - Directory Listing - [select for diffs]
Modified Thu Jun 13 14:26:09 2013 UTC (11 years, 10 months ago) by gezelter
Diff to previous 1876
Fixed a DumpWriter parallel bug.

Revision 1876 - Directory Listing - [select for diffs]
Modified Fri May 17 17:10:11 2013 UTC (11 years, 11 months ago) by gezelter
Diff to previous 1875
Compilation and portability fixes

Revision 1875 - Directory Listing - [select for diffs]
Modified Fri May 17 14:41:42 2013 UTC (11 years, 11 months ago) by gezelter
Diff to previous 1874
Fixed a bunch of stylistic and performance issues discovered via cppcheck.

Revision 1874 - Directory Listing - [select for diffs]
Modified Wed May 15 15:09:35 2013 UTC (11 years, 11 months ago) by gezelter
Diff to previous 1870
Fixed a bunch of cppcheck warnings.

Revision 1870 - Directory Listing - [select for diffs]
Modified Tue May 7 19:09:54 2013 UTC (11 years, 11 months ago) by gezelter
Diff to previous 1868
Chasing down bugs in the TIP4P_FQ model.

Revision 1868 - Directory Listing - [select for diffs]
Modified Tue Apr 30 15:56:54 2013 UTC (12 years ago) by gezelter
Diff to previous 1867
CLearing out some memory leaks

Revision 1867 - Directory Listing - [select for diffs]
Modified Mon Apr 29 17:53:48 2013 UTC (12 years ago) by gezelter
Diff to previous 1866
Attempt to fix memory leak in Multiple hull calls

Revision 1866 - Directory Listing - [select for diffs]
Modified Thu Apr 25 14:32:56 2013 UTC (12 years ago) by gezelter
Diff to previous 1858
Fixes for Qhull static build strangeness

Revision 1858 - Directory Listing - [select for diffs]
Modified Wed Apr 3 21:32:13 2013 UTC (12 years, 1 month ago) by gezelter
Diff to previous 1856
Some bugfixes for cell-linked-list-style neighbor lists when the simulation
doesn't use periodic boundary conditions.   Cleaning up some of the Hull
stuff while we're in there.

Revision 1856 - Directory Listing - [select for diffs]
Modified Tue Apr 2 21:30:34 2013 UTC (12 years, 1 month ago) by gezelter
Diff to previous 1855
Bug fixes to get new parallel decomposition methods working without periodic boundary conditions.  
Updated volume in stats file correctly.
LangevinHull fixes for low viscosity values.

Revision 1855 - Directory Listing - [select for diffs]
Modified Tue Apr 2 18:31:51 2013 UTC (12 years, 1 month ago) by gezelter
Diff to previous 1852
Fixed a bunch of bugs in CubicSpline debug sections, ForceMatrix Decomp 
computing costhetas for non-existent rotation matrices, Hidden accumulator counts, and SMIPD non-coupling

Revision 1852 - Directory Listing - [select for diffs]
Modified Wed Feb 20 20:38:04 2013 UTC (12 years, 2 months ago) by gezelter
Diff to previous 1850
Updated the integrator conserved quantity so that it doesn't trail the other properties

Revision 1850 - Directory Listing - [select for diffs]
Modified Wed Feb 20 15:39:39 2013 UTC (12 years, 2 months ago) by gezelter
Diff to previous 1826
Fixed a widespread typo in the license 

Revision 1826 - Directory Listing - [select for diffs]
Modified Wed Jan 9 19:41:48 2013 UTC (12 years, 3 months ago) by gezelter
Diff to previous 1808
Cleaning more cruft and unused variables.

Revision 1808 - Directory Listing - [select for diffs]
Modified Mon Oct 22 20:42:10 2012 UTC (12 years, 6 months ago) by gezelter
Diff to previous 1776
A bug fix in the electric field for the new electrostatic code.  Also comment fixes for Doxygen 

Revision 1776 - Directory Listing - [select for diffs]
Modified Thu Aug 9 15:52:59 2012 UTC (12 years, 8 months ago) by gezelter
Diff to previous 1773
Fixes to mdParser to handle vector assignments, fixes for VelocityVerletIntegrator deleting rnemd_ when it doesn't exist yet.

Revision 1773 - Directory Listing - [select for diffs]
Modified Tue Aug 7 18:26:40 2012 UTC (12 years, 8 months ago) by gezelter
Diff to previous 1769
Adding new RNEMD options and output file format

Revision 1769 - Directory Listing - [select for diffs]
Modified Mon Jul 9 14:15:52 2012 UTC (12 years, 9 months ago) by gezelter
Diff to previous 1767
Code readability updates.

Revision 1767 - Directory Listing - [select for diffs]
Modified Fri Jul 6 22:01:58 2012 UTC (12 years, 10 months ago) by gezelter
Diff to previous 1766
Various fixes required to compile OpenMD with the MS Visual C++ compiler

Revision 1766 - Directory Listing - [select for diffs]
Modified Thu Jul 5 17:08:25 2012 UTC (12 years, 10 months ago) by gezelter
Diff to previous 1764
Added Fluctuating Charge Langevin propagator, and made it the default
fixed some errors on the one-center slater coulomb integrals, and some
parameters in PhysicalConstants.


Revision 1764 - Directory Listing - [select for diffs]
Modified Tue Jul 3 18:32:27 2012 UTC (12 years, 10 months ago) by gezelter
Diff to previous 1760
Refactored Snapshot and Stats to use the Accumulator classes.  Collected
a number of methods into Thermo that belonged there.

Revision 1760 - Directory Listing - [select for diffs]
Modified Thu Jun 21 19:26:46 2012 UTC (12 years, 10 months ago) by gezelter
Diff to previous 1759
Some bugfixes (CholeskyDecomposition), more work on fluctuating charges,
migrating stats stuff into frameData

Revision 1759 - Directory Listing - [select for diffs]
Modified Thu Jun 21 18:55:33 2012 UTC (12 years, 10 months ago) by gezelter
Diff to previous 1758
fixed a directional StuntDouble bug

Revision 1758 - Directory Listing - [select for diffs]
Modified Wed Jun 20 13:55:52 2012 UTC (12 years, 10 months ago) by gezelter
Diff to previous 1755
Fixed a strange bug where setting tempSet to false would still require a targetTemp

Revision 1755 - Directory Listing - [select for diffs]
Modified Thu Jun 14 01:58:35 2012 UTC (12 years, 10 months ago) by gezelter
Diff to previous 1754
general bugfixes

Revision 1754 - Directory Listing - [select for diffs]
Modified Wed Jun 13 14:45:59 2012 UTC (12 years, 10 months ago) by jmichalk
Diff to previous 1738
Removed a line in Integrator.cpp where the forceMan_ was being initialized too early. Additionally, added a dummy value for rCut_ in ForceManager.cpp::setupCutoffs. JRM

Revision 1738 - Directory Listing - [select for diffs]
Modified Tue Jun 5 17:58:01 2012 UTC (12 years, 11 months ago) by gezelter
Diff to previous 1737
added a forceman to the flucq propagator

Revision 1737 - Directory Listing - [select for diffs]
Modified Tue Jun 5 17:54:42 2012 UTC (12 years, 11 months ago) by jmichalk
Diff to previous 1731
Mostly whitespace

Revision 1731 - Directory Listing - [select for diffs]
Modified Thu May 31 12:25:30 2012 UTC (12 years, 11 months ago) by gezelter
Diff to previous 1730
Reorganized source directories, added RNEMD and flucQ blocks for
options parsing.

Revision 1730 - Directory Listing - [select for diffs]
Modified Wed May 30 17:19:13 2012 UTC (12 years, 11 months ago) by gezelter
Diff to previous 1728
Fixed compilation issues

Revision 1728 - Directory Listing - [select for diffs]
Modified Wed May 30 16:07:03 2012 UTC (12 years, 11 months ago) by jmarr
Diff to previous 1725
resolved

Revision 1725 - Directory Listing - [select for diffs]
Modified Sat May 26 18:13:43 2012 UTC (12 years, 11 months ago) by gezelter
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 - Directory Listing - [select for diffs]
Modified Thu May 24 20:59:54 2012 UTC (12 years, 11 months ago) by gezelter
Diff to previous 1722
Bug fixes for heat flux import

Revision 1722 - Directory Listing - [select for diffs]
Modified Thu May 24 14:23:40 2012 UTC (12 years, 11 months ago) by gezelter
Diff to previous 1718
Merging Shenyu's RNEMD changes from openmd-1 into the development branch.

Revision 1718 - Directory Listing - [select for diffs]
Modified Thu May 24 01:29:59 2012 UTC (12 years, 11 months ago) by gezelter
Diff to previous 1716
Adding fluctuating charges, still a work in progress

Revision 1716 - Directory Listing - [select for diffs]
Modified Wed May 23 01:26:15 2012 UTC (12 years, 11 months ago) by gezelter
Diff to previous 1715
Adding the propagators for FlucQ

Revision 1715 - Directory Listing - [select for diffs]
Modified Tue May 22 21:55:31 2012 UTC (12 years, 11 months ago) by gezelter
Diff to previous 1711
Adding more support structure for Fluctuating Charges.

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

Revision 1710 - Directory Listing - [select for diffs]
Modified Fri May 18 21:44:02 2012 UTC (12 years, 11 months ago) by gezelter
Diff to previous 1686
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 1686 - Directory Listing - [select for diffs]
Modified Sat Mar 10 04:21:44 2012 UTC (13 years, 1 month ago) by gezelter
Diff to previous 1668
Fixes for compilation under LLVM compiler
Bug-fix for switching function in Gay-Berne

Revision 1668 - Directory Listing - [select for diffs]
Modified Fri Jan 6 19:03:05 2012 UTC (13 years, 3 months ago) by gezelter
Diff to previous 1665
Some fixes for CMake and single precision builds

Revision 1665 - Directory Listing - [select for diffs]
Modified Tue Nov 22 20:38:56 2011 UTC (13 years, 5 months ago) by gezelter
Diff to previous 1647
updated copyright notices

Revision 1647 - Directory Listing - [select for diffs]
Modified Mon Sep 26 21:20:11 2011 UTC (13 years, 7 months ago) by gezelter
Diff to previous 1635
fixing the build system

Revision 1635 - Directory Listing - [select for diffs]
Modified Thu Sep 15 16:24:03 2011 UTC (13 years, 7 months ago) by gezelter
Diff to previous 1629
cleaning up the development branch a bit, removing cruft, etc.

Revision 1629 - Directory Listing - [select for diffs]
Modified Wed Sep 14 21:15:17 2011 UTC (13 years, 7 months ago) by gezelter
Diff to previous 1627
Merging changes from old branch into development branch

Revision 1627 - Directory Listing - [select for diffs]
Modified Tue Sep 13 22:05:04 2011 UTC (13 years, 7 months ago) by gezelter
Diff to previous 1576
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 1576 - Directory Listing - [select for diffs]
Modified Wed Jun 8 16:05:07 2011 UTC (13 years, 10 months ago) by gezelter
Diff to previous 1470
migrating cutoff information from InteractionManager to ForceManager

Revision 1470 - Directory Listing - [select for diffs]
Modified Mon Jul 19 18:48:23 2010 UTC (14 years, 9 months ago) by gezelter
Diff to previous 1469
builds

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

Revision 1465 - Directory Listing - [select for diffs]
Modified Fri Jul 9 23:08:25 2010 UTC (14 years, 9 months ago) by chuckv
Diff to previous 1464
Creating busticated version of OpenMD
Revision 1464 - Directory Listing - [select for diffs]
Modified Fri Jul 9 19:29:05 2010 UTC (14 years, 9 months ago) by gezelter
Original Path: trunk/src/integrators
Diff to previous 1442
removing cruft (atom numbers, do_pot, do_stress) from many modules and
force managers

Revision 1442 - Directory Listing - [select for diffs]
Modified Mon May 10 17:28:26 2010 UTC (14 years, 11 months ago) by gezelter
Original Path: trunk/src/integrators
Diff to previous 1413
Adding property set to svn entries

Revision 1413 - Directory Listing - [select for diffs]
Modified Mon Mar 22 19:21:22 2010 UTC (15 years, 1 month ago) by gezelter
Original Path: trunk/src/integrators
Diff to previous 1404
Adding a progress bar, and pAngle staticProps

Revision 1404 - Directory Listing - [select for diffs]
Modified Fri Jan 15 20:46:49 2010 UTC (15 years, 3 months ago) by chuckv
Original Path: trunk/src/integrators
Diff to previous 1402
Cleanup of unit normal code in Triangle.cpp
SMIPD now call getUnitNormal instead of getNormal.


Revision 1402 - Directory Listing - [select for diffs]
Modified Fri Jan 8 17:15:27 2010 UTC (15 years, 3 months ago) by chuckv
Original Path: trunk/src/integrators
Diff to previous 1398
Added preliminary code for Alpha Hull calculation using qhull.
Added preliminary support to SMIPD to support Alpha Hull.
Alpha Hull does not yet add the correct things to triangle to be returned to SMPID. 
Preliminary changes for shadow hamiltonian integrator.
Chages to md files so they will work in openMD. 

Revision 1398 - Directory Listing - [select for diffs]
Modified Tue Dec 8 22:17:02 2009 UTC (15 years, 4 months ago) by gezelter
Original Path: trunk/src/integrators
Diff to previous 1396
Parallel bugfix in RestraintForceManager
Reverted back to hydrodynamics on triangular plates for SMIPDForceManager
Removed thermalLength and thermalConductivity keywords from Globals.
Bug tracking in openmdformat (not yet resolved).

Revision 1396 - Directory Listing - [select for diffs]
Modified Sat Dec 5 02:57:05 2009 UTC (15 years, 5 months ago) by gezelter
Original Path: trunk/src/integrators
Diff to previous 1390
Merging changes skipped in working copies of OOPSE into the OpenMD
tree, fixing make install

Revision 1390 - Directory Listing - [select for diffs]
Modified Wed Nov 25 20:02:06 2009 UTC (15 years, 5 months ago) by gezelter
Original Path: trunk/src/integrators
Diff to previous 1381
Almost all of the changes necessary to create OpenMD out of our old
project (OOPSE-4)

Revision 1381 - Directory Listing - [select for diffs]
Modified Thu Oct 22 14:16:25 2009 UTC (15 years, 6 months ago) by gezelter
Original Path: trunk/src/integrators
Diff to previous 1377
Removing CGAL from all code

Revision 1377 - Directory Listing - [select for diffs]
Modified Wed Oct 21 02:49:43 2009 UTC (15 years, 6 months ago) by gezelter
Original Path: trunk/src/integrators
Diff to previous 1375
fixed a bug confusing id with localID, stopped adding NULLS to triangles also.

Revision 1375 - Directory Listing - [select for diffs]
Modified Tue Oct 20 20:05:56 2009 UTC (15 years, 6 months ago) by chuckv
Original Path: trunk/src/integrators
Diff to previous 1368
Re-write of convex hull.

Revision 1368 - Directory Listing - [select for diffs]
Modified Mon Oct 19 13:39:04 2009 UTC (15 years, 6 months ago) by skuang
Original Path: trunk/src/integrators
Diff to previous 1360
added RNEMD scaling

Revision 1360 - Directory Listing - [select for diffs]
Modified Mon Sep 7 16:31:51 2009 UTC (15 years, 7 months ago) by cli2
Original Path: trunk/src/integrators
Diff to previous 1357
Added new restraint infrastructure
Added MolecularRestraints
Added ObjectRestraints
Added RestraintStamp
Updated thermodynamic integration to use ObjectRestraints
Added Quaternion mathematics for twist swing decompositions
Significantly updated RestWriter and RestReader to use dump-like files
Added selections for x, y, and z coordinates of atoms
Removed monolithic Restraints class
Fixed a few bugs in gradients of Euler angles in DirectionalAtom and RigidBody
Added some rotational capabilities to prinicpalAxisCalculator

Revision 1357 - Directory Listing - [select for diffs]
Modified Thu Jul 23 18:49:45 2009 UTC (15 years, 9 months ago) by gezelter
Original Path: trunk/src/integrators
Diff to previous 1356
New hotness

Revision 1356 - Directory Listing - [select for diffs]
Modified Wed Jul 22 15:00:21 2009 UTC (15 years, 9 months ago) by gezelter
Original Path: trunk/src/integrators
Diff to previous 1355
units for thermalConductivity, spelling error fixed

Revision 1355 - Directory Listing - [select for diffs]
Modified Mon Jul 20 17:50:40 2009 UTC (15 years, 9 months ago) by gezelter
Original Path: trunk/src/integrators
Diff to previous 1350
Latest version of SMIPD with gamma set to thermal conductivity

Revision 1350 - Directory Listing - [select for diffs]
Modified Thu May 21 18:56:45 2009 UTC (15 years, 11 months ago) by gezelter
Original Path: trunk/src/integrators
Diff to previous 1344
Parallel version of RNEMD

Revision 1344 - Directory Listing - [select for diffs]
Modified Wed May 13 22:27:29 2009 UTC (15 years, 11 months ago) by gezelter
Original Path: trunk/src/integrators
Diff to previous 1343
Adding boundary element hydrodynamics to SMIPD.

Revision 1343 - Directory Listing - [select for diffs]
Modified Mon May 11 13:14:12 2009 UTC (15 years, 11 months ago) by gezelter
Original Path: trunk/src/integrators
Diff to previous 1341
only create RNEMD object if we need it.

Revision 1341 - Directory Listing - [select for diffs]
Modified Fri May 8 19:47:05 2009 UTC (15 years, 11 months ago) by skuang
Original Path: trunk/src/integrators
Diff to previous 1339
Bug fixes and sanity checks for RNEMD (nBins should be even), check to make
sure we aren't selecting inappropriate numbers of integrable Objects

Revision 1339 - Directory Listing - [select for diffs]
Modified Thu Apr 23 18:31:05 2009 UTC (16 years ago) by gezelter
Original Path: trunk/src/integrators
Diff to previous 1338
bug fix in DLM, added temperature profiles and uniform bins to RNEMD

Revision 1338 - Directory Listing - [select for diffs]
Modified Thu Apr 23 18:22:30 2009 UTC (16 years ago) by skuang
Original Path: trunk/src/integrators
Diff to previous 1334
Added a getStatus routine to check the temperatures

Revision 1334 - Directory Listing - [select for diffs]
Modified Thu Apr 2 19:55:37 2009 UTC (16 years, 1 month ago) by gezelter
Original Path: trunk/src/integrators
Diff to previous 1333
Bug fix

Revision 1333 - Directory Listing - [select for diffs]
Modified Thu Apr 2 18:11:59 2009 UTC (16 years, 1 month ago) by gezelter
Original Path: trunk/src/integrators
Diff to previous 1332
Debugging, but still unstable

Revision 1332 - Directory Listing - [select for diffs]
Modified Thu Apr 2 17:25:59 2009 UTC (16 years, 1 month ago) by gezelter
Original Path: trunk/src/integrators
Diff to previous 1331
fixed some bugs, added some logic to sort stuntdoubles

Revision 1331 - Directory Listing - [select for diffs]
Modified Thu Apr 2 16:04:52 2009 UTC (16 years, 1 month ago) by gezelter
Original Path: trunk/src/integrators
Diff to previous 1330
Adding options to RNEMD for selecting particular StuntDoubles

Revision 1330 - Directory Listing - [select for diffs]
Modified Thu Mar 19 21:03:36 2009 UTC (16 years, 1 month ago) by skuang
Original Path: trunk/src/integrators
Diff to previous 1329
Added handlers to Integrator to call RNEMD at the right times.  Added initialization
to RNEMD to make sure values from the MD file are available.

Revision 1329 - Directory Listing - [select for diffs]
Modified Sat Mar 14 01:23:53 2009 UTC (16 years, 1 month ago) by gezelter
Original Path: trunk/src/integrators
Diff to previous 1325
Adding RNEMD

Revision 1325 - Directory Listing - [select for diffs]
Modified Fri Dec 5 16:20:39 2008 UTC (16 years, 5 months ago) by chuckv
Original Path: trunk/src/integrators
Diff to previous 1324
Different method again for Langevin Dynamics.

Revision 1324 - Directory Listing - [select for diffs]
Modified Wed Nov 26 14:26:17 2008 UTC (16 years, 5 months ago) by gezelter
Original Path: trunk/src/integrators
Diff to previous 1323
Cleaning up some cruft.

Revision 1323 - Directory Listing - [select for diffs]
Modified Tue Nov 25 16:32:47 2008 UTC (16 years, 5 months ago) by chuckv
Original Path: trunk/src/integrators
Diff to previous 1320
Code clean-up. Removed old langevin code.

Revision 1320 - Directory Listing - [select for diffs]
Modified Mon Nov 24 20:25:36 2008 UTC (16 years, 5 months ago) by chuckv
Original Path: trunk/src/integrators
Diff to previous 1318
Stupid getRandomNumber return 4;

Revision 1318 - Directory Listing - [select for diffs]
Modified Fri Nov 14 23:16:13 2008 UTC (16 years, 5 months ago) by chuckv
Original Path: trunk/src/integrators
Diff to previous 1316
Fixed bug in variance.

Revision 1316 - Directory Listing - [select for diffs]
Modified Fri Nov 14 15:44:34 2008 UTC (16 years, 5 months ago) by chuckv
Original Path: trunk/src/integrators
Diff to previous 1313
More attempts to get SMIPD to themostat properly

Revision 1313 - Directory Listing - [select for diffs]
Modified Wed Oct 22 20:01:49 2008 UTC (16 years, 6 months ago) by gezelter
Original Path: trunk/src/integrators
Diff to previous 1312
General bug-fixes and other changes to make particle pots work with
the Helfand Energy correlation function

Revision 1312 - Directory Listing - [select for diffs]
Modified Wed Oct 22 17:52:40 2008 UTC (16 years, 6 months ago) by chuckv
Original Path: trunk/src/integrators
Diff to previous 1308
Fixed segfault in because of directional atom in SMIPD.

Revision 1308 - Directory Listing - [select for diffs]
Modified Tue Oct 21 16:44:00 2008 UTC (16 years, 6 months ago) by chuckv
Original Path: trunk/src/integrators
Diff to previous 1307
Fixed Memory Leak in ConvexHull.

Revision 1307 - Directory Listing - [select for diffs]
Modified Mon Oct 20 19:36:32 2008 UTC (16 years, 6 months ago) by chuckv
Original Path: trunk/src/integrators
Diff to previous 1306
More changes to SMIPD. Attempting to find memory leak.

Revision 1306 - Directory Listing - [select for diffs]
Modified Thu Oct 16 18:25:36 2008 UTC (16 years, 6 months ago) by chuckv
Original Path: trunk/src/integrators
Diff to previous 1304
Returned old LD forces to SMIPDForceManager.

Revision 1304 - Directory Listing - [select for diffs]
Modified Wed Oct 15 18:26:01 2008 UTC (16 years, 6 months ago) by chuckv
Original Path: trunk/src/integrators
Diff to previous 1302
Fixed nanovol so it now builds.

Revision 1302 - Directory Listing - [select for diffs]
Modified Tue Oct 7 17:12:48 2008 UTC (16 years, 6 months ago) by chuckv
Original Path: trunk/src/integrators
Diff to previous 1301
Work continues on constant pressure langevin dynamics.

Revision 1301 - Directory Listing - [select for diffs]
Modified Fri Oct 3 17:47:08 2008 UTC (16 years, 7 months ago) by chuckv
Original Path: trunk/src/integrators
Diff to previous 1297
Fixed makefile.

Revision 1297 - Directory Listing - [select for diffs]
Modified Fri Sep 26 18:54:04 2008 UTC (16 years, 7 months ago) by skuang
Original Path: trunk/src/integrators
Diff to previous 1294
Only build SMIPDynamics and register it if we have qhull

Revision 1294 - Directory Listing - [select for diffs]
Modified Wed Sep 17 00:23:39 2008 UTC (16 years, 7 months ago) by chuckv
Original Path: trunk/src/integrators
Diff to previous 1293
Adding back more missing files.

Revision 1293 - Directory Listing - [select for diffs]
Modified Sun Sep 14 01:32:26 2008 UTC (16 years, 7 months ago) by chuckv
Original Path: trunk/src/integrators
Diff to previous 1291
Added large quantities of code for convex hull and constant pressure langevin dynamics.

Revision 1291 - Directory Listing - [select for diffs]
Modified Thu Sep 11 19:40:59 2008 UTC (16 years, 7 months ago) by gezelter
Original Path: trunk/src/integrators
Diff to previous 1277
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.

Revision 1277 - Directory Listing - [select for diffs]
Modified Mon Jul 14 12:35:58 2008 UTC (16 years, 9 months ago) by gezelter
Original Path: trunk/src/integrators
Diff to previous 1237
Changes for implementing Amber force field:  Added Inversions and
worked on BaseAtomTypes so that they'd function with the fortran side.

Revision 1237 - Directory Listing - [select for diffs]
Modified Fri Apr 18 16:55:15 2008 UTC (17 years ago) by gezelter
Original Path: trunk/src/integrators
Diff to previous 1231
Adding iterative looping to get better estimates of friction forces
from full-step velocities

Revision 1231 - Directory Listing - [select for diffs]
Modified Tue Mar 11 21:06:55 2008 UTC (17 years, 1 month ago) by chuckv
Original Path: trunk/src/integrators
Diff to previous 1225
MnM interaction now works.

Revision 1225 - Directory Listing - [select for diffs]
Modified Fri Feb 8 21:33:46 2008 UTC (17 years, 2 months ago) by gezelter
Original Path: trunk/src/integrators
Diff to previous 1216
updating configure process

Revision 1216 - Directory Listing - [select for diffs]
Modified Wed Jan 23 21:22:50 2008 UTC (17 years, 3 months ago) by xsun
Original Path: trunk/src/integrators
Diff to previous 1210
Fixed Langevin Dynamics and DLM

Revision 1210 - Directory Listing - [select for diffs]
Modified Wed Jan 23 03:45:33 2008 UTC (17 years, 3 months ago) by gezelter
Original Path: trunk/src/integrators
Diff to previous 1204
Removed older version of openbabel from our code.  We now have a
configure check to see if openbabel is installed and then we link to
the stuff we need.  Conversion to OOPSE's md format is handled by only
one application (atom2md), so most of the work went on there.
ElementsTable still needs some work to function in parallel.

Revision 1204 - Directory Listing - [select for diffs]
Modified Fri Dec 7 15:01:24 2007 UTC (17 years, 5 months ago) by cpuglis
Original Path: trunk/src/integrators
Diff to previous 1185
does ifdef check for computational geometry packages

Revision 1185 - Directory Listing - [select for diffs]
Modified Fri Oct 5 19:02:09 2007 UTC (17 years, 7 months ago) by xsun
Original Path: trunk/src/integrators
Diff to previous 1145
Fixed some bugs in LDForceManager.cpp

Revision 1145 - Directory Listing - [select for diffs]
Modified Thu May 31 17:46:49 2007 UTC (17 years, 11 months ago) by chuckv
Original Path: trunk/src/integrators
Diff to previous 1129
Starting NPT Langevin. Added new force manager files.

Revision 1129 - Directory Listing - [select for diffs]
Modified Fri Apr 20 18:15:48 2007 UTC (18 years ago) by chrisfen
Original Path: trunk/src/integrators
Diff to previous 1126
SF Lennard-Jones was added for everyones' enjoyment.  The behavior is tethered to the electrostaticSummationMethod keyword.

Revision 1126 - Directory Listing - [select for diffs]
Modified Fri Apr 6 21:53:43 2007 UTC (18 years, 1 month ago) by gezelter
Original Path: trunk/src/integrators
Diff to previous 1120
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 1120 - Directory Listing - [select for diffs]
Modified Fri Feb 2 18:55:21 2007 UTC (18 years, 3 months ago) by chuckv
Original Path: trunk/src/integrators
Diff to previous 1079
Spherical boundary conditions.

Revision 1079 - Directory Listing - [select for diffs]
Modified Thu Oct 19 15:57:07 2006 UTC (18 years, 6 months ago) by gezelter
Original Path: trunk/src/integrators
Diff to previous 1032
Added velocitizer utility program, added samples of its use to the
builder samples.

Revision 1032 - Directory Listing - [select for diffs]
Modified Fri Sep 1 19:16:02 2006 UTC (18 years, 8 months ago) by gezelter
Original Path: trunk/src/integrators
Diff to previous 1029
adding NgammaT integrator

Revision 1029 - Directory Listing - [select for diffs]
Modified Thu Aug 31 22:34:49 2006 UTC (18 years, 8 months ago) by chrisfen
Original Path: trunk/src/integrators
Diff to previous 998
fixes to zang writing

Revision 998 - Directory Listing - [select for diffs]
Modified Mon Jul 3 13:18:43 2006 UTC (18 years, 10 months ago) by chrisfen
Original Path: trunk/src/integrators
Diff to previous 993
Added simulation box dipole moment accumulation for the purposes of calculating dielectric constants

Revision 993 - Directory Listing - [select for diffs]
Modified Thu Jun 22 15:21:01 2006 UTC (18 years, 10 months ago) by chrisfen
Original Path: trunk/src/integrators
Diff to previous 983
MPI thermodynamic integration works now.

Revision 983 - Directory Listing - [select for diffs]
Modified Tue Jun 6 17:43:28 2006 UTC (18 years, 11 months ago) by gezelter
Original Path: trunk/src/integrators
Diff to previous 981
testing GB, removing CM drift in Langevin Dynamics, fixing a memory
leak, adding a visitor

Revision 981 - Directory Listing - [select for diffs]
Modified Mon Jun 5 18:24:45 2006 UTC (18 years, 11 months ago) by gezelter
Original Path: trunk/src/integrators
Diff to previous 971
Massive changes for GB code with multiple ellipsoid types (a la
Cleaver's paper).

Also, changes in hydrodynamics code to make HydroProp a somewhat
smarter class (rather than just a struct).

Revision 971 - Directory Listing - [select for diffs]
Modified Wed May 24 16:18:00 2006 UTC (18 years, 11 months ago) by tim
Original Path: trunk/src/integrators
Diff to previous 970
fix a bug in parsing HydroProp file

Revision 970 - Directory Listing - [select for diffs]
Modified Wed May 24 15:24:52 2006 UTC (18 years, 11 months ago) by gezelter
Original Path: trunk/src/integrators
Diff to previous 963
Fixed a bug when spherical boundary conditions were off.

Revision 963 - Directory Listing - [select for diffs]
Modified Wed May 17 21:51:42 2006 UTC (18 years, 11 months ago) by tim
Original Path: trunk/src/integrators
Diff to previous 956
Adding single precision capabilities to c++ side

Revision 956 - Directory Listing - [select for diffs]
Modified Tue May 16 02:06:37 2006 UTC (18 years, 11 months ago) by gezelter
Original Path: trunk/src/integrators
Diff to previous 945
*** empty log message ***

Revision 945 - Directory Listing - [select for diffs]
Modified Tue Apr 25 02:09:01 2006 UTC (19 years ago) by gezelter
Original Path: trunk/src/integrators
Diff to previous 927
Adding spherical boundary conditions to LD integrator

Revision 927 - Directory Listing - [select for diffs]
Modified Fri Mar 31 18:09:22 2006 UTC (19 years, 1 month ago) by tim
Original Path: trunk/src/integrators
Diff to previous 909
NPrT might work now

Revision 909 - Directory Listing - [select for diffs]
Modified Tue Mar 21 00:26:55 2006 UTC (19 years, 1 month ago) by tim
Original Path: trunk/src/integrators
Diff to previous 908
Fix a bug in friction calculation for ellipsoid

Revision 908 - Directory Listing - [select for diffs]
Modified Mon Mar 20 19:12:14 2006 UTC (19 years, 1 month ago) by tim
Original Path: trunk/src/integrators
Diff to previous 906
Verify the correctness of Ellipsoid's hydrodynamics properties

Revision 906 - Directory Listing - [select for diffs]
Modified Fri Mar 17 23:20:35 2006 UTC (19 years, 1 month ago) by tim
Original Path: trunk/src/integrators
Diff to previous 904
refactor Hydrodynamics module.

Revision 904 - Directory Listing - [select for diffs]
Modified Thu Mar 16 22:50:48 2006 UTC (19 years, 1 month ago) by tim
Original Path: trunk/src/integrators
Diff to previous 895
LagevinDynamics is working?

Revision 895 - Directory Listing - [select for diffs]
Modified Mon Mar 13 22:42:40 2006 UTC (19 years, 1 month ago) by tim
Original Path: trunk/src/integrators
Diff to previous 777
LangevinDynamics in progress

Revision 777 - Directory Listing - [select for diffs]
Modified Fri Dec 2 20:10:56 2005 UTC (19 years, 5 months ago) by gezelter
Original Path: trunk/src/integrators
Diff to previous 770
Got rid of spurious printing out of timestep

Revision 770 - Directory Listing - [select for diffs]
Modified Fri Dec 2 15:38:03 2005 UTC (19 years, 5 months ago) by tim
Original Path: trunk/src/integrators
Diff to previous 749
End of the Link --> List
Return of the Oject-Oriented
replace yacc/lex parser with antlr parser

Revision 749 - Directory Listing - [select for diffs]
Modified Wed Nov 16 23:10:02 2005 UTC (19 years, 5 months ago) by tim
Original Path: trunk/src/integrators
Diff to previous 705
OptionSectionParser get compiled

Revision 705 - Directory Listing - [select for diffs]
Modified Tue Nov 1 19:14:27 2005 UTC (19 years, 6 months ago) by chrisfen
Original Path: trunk/src/integrators
Diff to previous 681
fixed a capitalization problem with NPT integrator initialization

Revision 681 - Directory Listing - [select for diffs]
Modified Mon Oct 17 23:13:44 2005 UTC (19 years, 6 months ago) by tim
Original Path: trunk/src/integrators
Diff to previous 665
Customized StatWriter is working

Revision 665 - Directory Listing - [select for diffs]
Modified Thu Oct 13 22:26:47 2005 UTC (19 years, 6 months ago) by tim
Original Path: trunk/src/integrators
Diff to previous 622
rewrite Globals

Revision 622 - Directory Listing - [select for diffs]
Modified Thu Sep 22 00:08:03 2005 UTC (19 years, 7 months ago) by chuckv
Original Path: trunk/src/integrators
Diff to previous 621
Removed print statement for angular momentum and inertia tensor from velocitizer.

Revision 621 - Directory Listing - [select for diffs]
Modified Thu Sep 22 00:04:56 2005 UTC (19 years, 7 months ago) by chuckv
Original Path: trunk/src/integrators
Diff to previous 557
Removed print statements for remove angular momentum.

Revision 557 - Directory Listing - [select for diffs]
Modified Tue May 31 22:31:54 2005 UTC (19 years, 11 months ago) by chuckv
Original Path: trunk/src/integrators
Diff to previous 555
Changes to remove angular momentum.

Revision 555 - Directory Listing - [select for diffs]
Modified Mon May 30 14:01:52 2005 UTC (19 years, 11 months ago) by chuckv
Original Path: trunk/src/integrators
Diff to previous 547
Added method to remove system angular momentum to velocitizer and added method to calculate system angular momentum to siminfo.

Revision 547 - Directory Listing - [select for diffs]
Modified Sun May 29 00:09:13 2005 UTC (19 years, 11 months ago) by tim
Original Path: trunk/src/integrators
Diff to previous 546
dding resetIntegrator

Revision 546 - Directory Listing - [select for diffs]
Modified Sun May 29 00:06:14 2005 UTC (19 years, 11 months ago) by tim
Original Path: trunk/src/integrators
Diff to previous 542
adding resetIntegrator

Revision 542 - Directory Listing - [select for diffs]
Modified Sun May 22 21:36:21 2005 UTC (19 years, 11 months ago) by chuckv
Original Path: trunk/src/integrators
Diff to previous 541
Fix to print pressure tensor.

Revision 541 - Directory Listing - [select for diffs]
Modified Sun May 22 21:05:15 2005 UTC (19 years, 11 months ago) by tim
Original Path: trunk/src/integrators
Diff to previous 540
adding keyword printPressureTensor

Revision 540 - Directory Listing - [select for diffs]
Modified Fri May 20 19:27:03 2005 UTC (19 years, 11 months ago) by tim
Original Path: trunk/src/integrators
Diff to previous 539
NPrT in progress

Revision 539 - Directory Listing - [select for diffs]
Modified Fri May 20 16:01:38 2005 UTC (19 years, 11 months ago) by tim
Original Path: trunk/src/integrators
Diff to previous 538
NPrT in progress

Revision 538 - Directory Listing - [select for diffs]
Modified Thu May 19 21:31:23 2005 UTC (19 years, 11 months ago) by tim
Original Path: trunk/src/integrators
Diff to previous 537
NPAT is working

Revision 537 - Directory Listing - [select for diffs]
Modified Thu May 19 15:49:53 2005 UTC (19 years, 11 months ago) by tim
Original Path: trunk/src/integrators
Diff to previous 536
fix bug in NPAT and NPrT

Revision 536 - Directory Listing - [select for diffs]
Modified Thu May 19 04:28:26 2005 UTC (19 years, 11 months ago) by tim
Original Path: trunk/src/integrators
Diff to previous 507
adding NPAT and NPrT integrators

Revision 507 - Directory Listing - [select for diffs]
Modified Fri Apr 15 22:04:00 2005 UTC (20 years ago) by gezelter
Original Path: trunk/src/integrators
Diff to previous 471
xemacs has been drafted to perform our indentation services

Revision 471 - Directory Listing - [select for diffs]
Modified Tue Apr 12 14:24:29 2005 UTC (20 years ago) by chrisfen
Original Path: trunk/src/integrators
Diff to previous 441
minor change to TI output

Revision 441 - Directory Listing - [select for diffs]
Modified Tue Mar 15 14:21:31 2005 UTC (20 years, 1 month ago) by gezelter
Original Path: trunk/src/integrators
Diff to previous 417
VelocityVerletIntegrator already deletes and Nullifies restWriter,
so Integrator shouldn't do it.

Revision 417 - Directory Listing - [select for diffs]
Modified Thu Mar 10 15:10:24 2005 UTC (20 years, 1 month ago) by chrisfen
Original Path: trunk/src/integrators
Diff to previous 393
First commit of the new restraints code

Revision 393 - Directory Listing - [select for diffs]
Modified Wed Mar 2 16:28:20 2005 UTC (20 years, 2 months ago) by tim
Original Path: trunk/src/integrators
Diff to previous 392
info_ in Velocitizer is not initialized which causes a seg fault

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

Revision 388 - Directory Listing - [select for diffs]
Modified Tue Mar 1 23:02:33 2005 UTC (20 years, 2 months ago) by tim
Original Path: trunk/src/integrators
Diff to previous 385
replace SPRNG by MTRand

Revision 385 - Directory Listing - [select for diffs]
Modified Tue Mar 1 20:10:14 2005 UTC (20 years, 2 months ago) by tim
Original Path: trunk/src/integrators
Diff to previous 384
fix compilation problem for g++ 3.4

Revision 384 - Directory Listing - [select for diffs]
Modified Tue Mar 1 19:11:47 2005 UTC (20 years, 2 months ago) by tim
Original Path: trunk/src/integrators
Diff to previous 381
adding OOPSERandNumGen

Revision 381 - Directory Listing - [select for diffs]
Modified Tue Mar 1 14:45:45 2005 UTC (20 years, 2 months ago) by tim
Original Path: trunk/src/integrators
Diff to previous 376
adding MersenneTwister random number generator

Revision 376 - Directory Listing - [select for diffs]
Modified Thu Feb 24 20:55:07 2005 UTC (20 years, 2 months ago) by tim
Original Path: trunk/src/integrators
Diff to previous 335
adding basic_teebuf which can operate on multiple stream simutaneously.

Revision 335 - Directory Listing - [select for diffs]
Modified Mon Feb 14 18:12:43 2005 UTC (20 years, 2 months ago) by tim
Original Path: trunk/src/integrators
Diff to previous 326
fix a bug in VelocityVerletIntegrator : last frame is written twice

Revision 326 - Directory Listing - [select for diffs]
Modified Sun Feb 13 20:05:42 2005 UTC (20 years, 2 months ago) by tim
Original Path: trunk/src/integrators
Diff to previous 324
maximum length defaults to the cutoff radius

Revision 324 - Directory Listing - [select for diffs]
Modified Sun Feb 13 19:10:25 2005 UTC (20 years, 2 months ago) by tim
Original Path: trunk/src/integrators
Diff to previous 276
dynamicProps get built

Revision 276 - Directory Listing - [select for diffs]
Modified Wed Jan 26 15:26:47 2005 UTC (20 years, 3 months ago) by tim
Original Path: trunk/src/integrators
Diff to previous 273
forget to add eorWriter

Revision 273 - Directory Listing - [select for diffs]
Modified Tue Jan 25 17:45:23 2005 UTC (20 years, 3 months ago) by tim
Original Path: trunk/src/integrators
Diff to previous 271
(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 271 - Directory Listing - [select for diffs]
Modified Mon Jan 17 16:58:32 2005 UTC (20 years, 3 months ago) by tim
Original Path: trunk/src/integrators
Diff to previous 270
fix a bug in loading initial extended system parameters

Revision 270 - Directory Listing - [select for diffs]
Modified Mon Jan 17 16:05:30 2005 UTC (20 years, 3 months ago) by tim
Original Path: trunk/src/integrators
Diff to previous 267
forget to set maxIterNum_ in NVT

Revision 267 - Directory Listing - [select for diffs]
Modified Fri Jan 14 21:13:24 2005 UTC (20 years, 3 months ago) by gezelter
Original Path: trunk/src/integrators
Diff to previous 246
moved Package variable into subdirectory makefiles to speed up
the building process

Revision 246 - Directory Listing - [select for diffs]
Modified Wed Jan 12 22:41:40 2005 UTC (20 years, 3 months ago) by gezelter
Original Path: trunk/src/integrators
Diff to previous 224
merging new_design branch into OOPSE-2.0

Revision 224 - Directory Listing - [select for diffs]
Modified Wed Nov 24 18:06:14 2004 UTC (20 years, 5 months ago) by chrisfen
Original Path: trunk/src/integrators
Diff to previous 221
improved restraints

Revision 221 - Directory Listing - [select for diffs]
Modified Tue Nov 23 22:48:31 2004 UTC (20 years, 5 months ago) by chrisfen
Original Path: trunk/src/integrators
Diff to previous 214
Improvements to restraints

Revision 214 - Directory Listing - [select for diffs]
Modified Thu Nov 11 21:47:05 2004 UTC (20 years, 5 months ago) by chrisfen
Original Path: trunk/src/integrators
Diff to previous 204
Commented out some write statements

Revision 204 - Directory Listing - [select for diffs]
Modified Thu Nov 4 16:20:55 2004 UTC (20 years, 6 months ago) by gezelter
Original Path: trunk/src/integrators
Diff to previous 132
Don't remember what I did

Revision 132 - Directory Listing - [select for diffs]
Modified Thu Oct 21 16:22:01 2004 UTC (20 years, 6 months ago) by tim
Original Path: trunk/src/integrators
Diff to previous 66
replace old GebericData with  new GenericData

Revision 66 - Directory Listing - [select for diffs]
Modified Mon Oct 11 22:15:56 2004 UTC (20 years, 6 months ago) by tim
Original Path: trunk/src/integrators
Diff to previous 24
change #include "mpi.h" to #include <mpi.h> in AbstractClasses.hpp

Revision 24 - Directory Listing - [select for diffs]
Modified Wed Sep 29 21:55:03 2004 UTC (20 years, 7 months ago) by tim
Original Path: trunk/src/integrators
Diff to previous 14
define DEV_ROOT as relative path

Revision 14 - Directory Listing - [select for diffs]
Modified Wed Sep 29 14:59:25 2004 UTC (20 years, 7 months ago) by tim
Original Path: trunk/src/integrators
Diff to previous 8
change Makefile to relative path

Revision 8 - Directory Listing - [select for diffs]
Modified Tue Sep 28 20:44:02 2004 UTC (20 years, 7 months ago) by tim
Original Path: trunk/src/integrators
Diff to previous 3
*** empty log message ***

Revision 3 - Directory Listing - [select for diffs]
Modified Fri Sep 24 16:27:58 2004 UTC (20 years, 7 months ago) by tim
Original Path: trunk/src/integrators
Diff to previous 2
change the #include in source files

Revision 2 - Directory Listing - [select for diffs]
Added Fri Sep 24 04:16:43 2004 UTC (20 years, 7 months ago) by gezelter
Original Path: trunk/src/integrators
Import of OOPSE v. 2.0

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