Revision
1858 -
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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 -
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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 -
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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
1776 -
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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
1766 -
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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 -
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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 -
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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
1754 -
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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
1725 -
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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
1711 -
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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 -
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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
1627 -
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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
1402 -
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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 -
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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
1360 -
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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
1291 -
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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
1210 -
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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
1126 -
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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
981 -
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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).