Revision
1627 -
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Modified
Tue Sep 13 22:05:04 2011 UTC
(14 years, 6 months ago)
by
gezelter
Diff to
previous 1581
,
to
selected 695
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
1443 -
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Modified
Thu May 27 14:17:39 2010 UTC
(15 years, 10 months ago)
by
gezelter
Original Path:
trunk/src/primitives
Diff to
previous 1442
,
to
selected 695
Fixed a potential bug. If Ghost atoms have no electroFrame
(i.e. if they are DirectionalAtoms, but not dipoles), the GhostBend
and GhostTorsions would give nans. We should be using getA instead
of getElectroFrame.
Revision
1360 -
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Modified
Mon Sep 7 16:31:51 2009 UTC
(16 years, 6 months ago)
by
cli2
Original Path:
trunk/src/primitives
Diff to
previous 1309
,
to
selected 695
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
1210 -
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Modified
Wed Jan 23 03:45:33 2008 UTC
(18 years, 2 months ago)
by
gezelter
Original Path:
trunk/src/primitives
Diff to
previous 1126
,
to
selected 695
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
695 -
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[selected]
Modified
Sun Oct 23 21:08:08 2005 UTC
(20 years, 5 months ago)
by
chrisfen
Original Path:
trunk/src/primitives
Diff to
previous 692
streamlined reaction field for dipoles (now a good bit faster) and added reaction field for charges - still need to do charge-dipole RF
Revision
205 -
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Modified
Thu Nov 4 16:22:03 2004 UTC
(21 years, 4 months ago)
by
gezelter
Original Path:
trunk/src/primitives
Diff to
previous 198
,
to
selected 695
isLinear and linearAxis are virtual in StuntDouble,
but are implemented by DirectionalAtom and RigidBody
In StuntDouble, they should return false and "-1" but
there should be logic to figure them out in the other
two classes