Revision
1979 -
Directory Listing
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Modified
Sat Apr 5 20:56:01 2014 UTC
(11 years, 4 months ago)
by
gezelter
Diff to
previous 1976
,
to
selected 73
* 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 -
Directory Listing
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[select for diffs]
Modified
Wed Mar 12 20:01:15 2014 UTC
(11 years, 5 months ago)
by
gezelter
Diff to
previous 1969
,
to
selected 73
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 -
Directory Listing
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[select for diffs]
Modified
Mon Jul 25 17:30:53 2011 UTC
(14 years, 1 month ago)
by
gezelter
Diff to
previous 1558
,
to
selected 73
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
(15 years, 4 months ago)
by
chuckv
Diff to
previous 1431
,
to
selected 73
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
1291 -
Directory Listing
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Modified
Thu Sep 11 19:40:59 2008 UTC
(16 years, 11 months ago)
by
gezelter
Diff to
previous 1290
,
to
selected 73
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 -
Directory Listing
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[select for diffs]
Modified
Wed Jan 23 03:45:33 2008 UTC
(17 years, 7 months ago)
by
gezelter
Diff to
previous 1062
,
to
selected 73
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 ago)
by
tim
Diff to
previous 983
,
to
selected 73
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 -
Directory Listing
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[select for diffs]
Modified
Mon Jun 5 18:24:45 2006 UTC
(19 years, 2 months ago)
by
gezelter
Diff to
previous 963
,
to
selected 73
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 -
Directory Listing
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[select for diffs]
Modified
Fri Apr 14 21:06:55 2006 UTC
(19 years, 4 months ago)
by
chrisfen
Diff to
previous 932
,
to
selected 73
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 -
Directory Listing
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[select for diffs]
Modified
Fri Dec 16 18:26:41 2005 UTC
(19 years, 8 months ago)
by
tim
Diff to
previous 808
,
to
selected 73
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.
Revision
563 -
Directory Listing
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[select for diffs]
Modified
Sun Jul 3 20:53:43 2005 UTC
(20 years, 2 months ago)
by
chuckv
Diff to
previous 560
,
to
selected 73
Added subroutine to set cuttoff for Interaction map and function in simulation.F90 to determine if a particular atype is present in a simulation.
Revision
483 -
Directory Listing
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[select for diffs]
Modified
Tue Apr 12 21:28:07 2005 UTC
(20 years, 4 months ago)
by
gezelter
Diff to
previous 474
,
to
selected 73
cleaned up vector_class memory leak fix by deallocating in reverse
order of how we allocated. Also migrated MoLocator into utils directory
Revision
73 -
Directory Listing
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[selected]
Modified
Wed Oct 13 22:28:51 2004 UTC
(20 years, 10 months ago)
by
tim
Diff to
previous 50
adding PropertyMap class