Revision
1627 -
Directory Listing
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Modified
Tue Sep 13 22:05:04 2011 UTC
(13 years, 10 months ago)
by
gezelter
Diff to
previous 1618
,
to
selected 1439
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
1439 -
Directory Listing
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[selected]
Modified
Thu Apr 22 19:44:57 2010 UTC
(15 years, 3 months ago)
by
chuckv
Original Path:
trunk/src/selection
Diff to
previous 1438
Fixed a bug where any program using selection syntax without qhull would fail. We only do a is fatal now if you try to use hullfinder.
Revision
1360 -
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Modified
Mon Sep 7 16:31:51 2009 UTC
(15 years, 10 months ago)
by
cli2
Original Path:
trunk/src/selection
Diff to
previous 963
,
to
selected 1439
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
413 -
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Modified
Wed Mar 9 17:30:29 2005 UTC
(20 years, 4 months ago)
by
tim
Original Path:
trunk/src/selection
Diff to
previous 358
,
to
selected 1439
adding IndexFinder which is used to select the molecules; Seperate ElectrostaticAtomTypesSectionParser into
ChargeAtomTypesSectionParser and MultipoleAtomTypesSectionParser;remove print dipole option from Dump2XYZ;