Revision
1439 -
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Modified
Thu Apr 22 19:44:57 2010 UTC
(15 years ago)
by
chuckv
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, 8 months ago)
by
cli2
Diff to
previous 963
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, 2 months ago)
by
tim
Diff to
previous 358
adding IndexFinder which is used to select the molecules; Seperate ElectrostaticAtomTypesSectionParser into
ChargeAtomTypesSectionParser and MultipoleAtomTypesSectionParser;remove print dipole option from Dump2XYZ;
Revision
349 -
Directory Listing
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Modified
Tue Feb 15 17:35:30 2005 UTC
(20 years, 2 months ago)
by
tim
Diff to
previous 317
adding typedef to TokenMap, using TokenMapType::value_type instead of
std::make_pair to make Sun compiler happy