Revision
2026 -
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Modified
Wed Oct 22 12:23:59 2014 UTC
(11 years, 6 months ago)
by
gezelter
Diff to
previous 2020
,
to
selected 1420
Starting to add support for UniformGradient.
Changed Vector3d input type to a more general std::vector<RealType> input. This change alters RNEMD and UniformField inputs.
Revision
1979 -
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Modified
Sat Apr 5 20:56:01 2014 UTC
(12 years, 1 month ago)
by
gezelter
Diff to
previous 1976
,
to
selected 1420
* Changed the stdDev printouts in RNEMD stats to the 95% confidence intervals
* Added the ability to specify non-bonded constraints in a molecule
* Added the ability to do selection offsets in the pAngle staticProps module
Revision
1976 -
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Modified
Wed Mar 12 20:01:15 2014 UTC
(12 years, 2 months ago)
by
gezelter
Diff to
previous 1969
,
to
selected 1420
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.
Revision
1596 -
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Modified
Mon Jul 25 17:30:53 2011 UTC
(14 years, 9 months ago)
by
gezelter
Diff to
previous 1558
,
to
selected 1420
Updated the BlockSnapshotManager to use a specified memory footprint
in constructor and not to rely on physmem and residentMem to figure
out free memory. DynamicProps is the only program that uses the
BlockSnapshotManager, so substantial changes were needed there as
well.
Revision
1432 -
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Modified
Thu Apr 8 19:49:38 2010 UTC
(16 years, 1 month ago)
by
chuckv
Diff to
previous 1431
,
to
selected 1420
Added check for SGE to progress bar. If we are running under SGE, we should write to file SGE .o file. Under afs it is doubtful that the file will be flushed anyway making the information pointless.
Revision
1421 -
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Modified
Tue Mar 30 15:04:19 2010 UTC
(16 years, 1 month ago)
by
gezelter
Diff to
previous 1420
ProgressBar should only print status when it is actually attached to a
tty. This should quiet down those background jobs.
Revision
1420 -
Directory Listing
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[selected]
Modified
Fri Mar 26 18:42:55 2010 UTC
(16 years, 1 month ago)
by
gezelter
Diff to
previous 1413
ProgressBar compilation fixes for linux
Revision
1291 -
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Modified
Thu Sep 11 19:40:59 2008 UTC
(17 years, 8 months ago)
by
gezelter
Diff to
previous 1290
,
to
selected 1420
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
(18 years, 3 months ago)
by
gezelter
Diff to
previous 1062
,
to
selected 1420
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
1024 -
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Modified
Wed Aug 30 18:42:29 2006 UTC
(19 years, 8 months ago)
by
tim
Diff to
previous 983
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to
selected 1420
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
981 -
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Modified
Mon Jun 5 18:24:45 2006 UTC
(19 years, 11 months ago)
by
gezelter
Diff to
previous 963
,
to
selected 1420
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
933 -
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Modified
Fri Apr 14 21:06:55 2006 UTC
(20 years, 1 month ago)
by
chrisfen
Diff to
previous 932
,
to
selected 1420
Wiped the spline with derivatives and corrected a boundary comparision error by eliminating the check. This algorithm REQUIRES known first derivatives at the endpoints.
Revision
816 -
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Modified
Fri Dec 16 18:26:41 2005 UTC
(20 years, 4 months ago)
by
tim
Diff to
previous 808
,
to
selected 1420
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.