[ViewVC] Log of: OpenMD/branches/development/src/primitives/Molecule.hpp

Revision 1718 - (view) (annotate) - [select for diffs]
Modified Thu May 24 01:29:59 2012 UTC (12 years, 11 months ago) by gezelter
File length: 12983 byte(s)
Diff to previous 1715

Adding fluctuating charges, still a work in progress

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Modified Tue May 22 21:55:31 2012 UTC (12 years, 11 months ago) by gezelter
File length: 12985 byte(s)
Diff to previous 1665

Adding more support structure for Fluctuating Charges.

Revision 1665 - (view) (annotate) - [select for diffs]
Modified Tue Nov 22 20:38:56 2011 UTC (13 years, 5 months ago) by gezelter
File length: 12195 byte(s)
Diff to previous 1465

updated copyright notices

Revision 1465 - (view) (annotate) - [select for diffs]
Modified Fri Jul 9 23:08:25 2010 UTC (14 years, 9 months ago) by chuckv
File length: 12129 byte(s)
Diff to previous 1442

Creating busticated version of OpenMD

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Modified Mon May 10 17:28:26 2010 UTC (14 years, 11 months ago) by gezelter
Original Path: trunk/src/primitives/Molecule.hpp
File length: 12129 byte(s)
Diff to previous 1407

Adding property set to svn entries

Revision 1407 - (view) (annotate) - [select for diffs]
Modified Wed Jan 20 16:04:40 2010 UTC (15 years, 3 months ago) by cli2
Original Path: trunk/src/primitives/Molecule.hpp
File length: 12129 byte(s)
Diff to previous 1390

Fixed bugs in Restraint, refactored RestReader and RestWriter

Revision 1390 - (view) (annotate) - [select for diffs]
Modified Wed Nov 25 20:02:06 2009 UTC (15 years, 5 months ago) by gezelter
Original Path: trunk/src/primitives/Molecule.hpp
File length: 12133 byte(s)
Diff to previous 1360

Almost all of the changes necessary to create OpenMD out of our old
project (OOPSE-4)

Revision 1360 - (view) (annotate) - [select for diffs]
Modified Mon Sep 7 16:31:51 2009 UTC (15 years, 7 months ago) by cli2
Original Path: trunk/src/primitives/Molecule.hpp
File length: 12090 byte(s)
Diff to previous 1275

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 1275 - (view) (annotate) - [select for diffs]
Modified Fri Jul 4 20:54:29 2008 UTC (16 years, 9 months ago) by cli2
Original Path: trunk/src/primitives/Molecule.hpp
File length: 10967 byte(s)
Diff to previous 1211

Changes required for Inversions and Base Atom types.  This will
break OOPSE badly for a few days or so...

Revision 1211 - (view) (annotate) - [select for diffs]
Modified Wed Jan 23 16:38:22 2008 UTC (17 years, 3 months ago) by gezelter
Original Path: trunk/src/primitives/Molecule.hpp
File length: 10267 byte(s)
Diff to previous 963

A few formatting changes to prettify the code

Revision 963 - (view) (annotate) - [select for diffs]
Modified Wed May 17 21:51:42 2006 UTC (18 years, 11 months ago) by tim
Original Path: trunk/src/primitives/Molecule.hpp
File length: 10101 byte(s)
Diff to previous 507

Adding single precision capabilities to c++ side

Revision 507 - (view) (annotate) - [select for diffs]
Modified Fri Apr 15 22:04:00 2005 UTC (20 years ago) by gezelter
Original Path: trunk/src/primitives/Molecule.hpp
File length: 10097 byte(s)
Diff to previous 305

xemacs has been drafted to perform our indentation services

Revision 305 - (view) (annotate) - [select for diffs]
Modified Mon Feb 7 22:39:19 2005 UTC (20 years, 2 months ago) by tim
Original Path: trunk/src/primitives/Molecule.hpp
File length: 10958 byte(s)
Diff to previous 289

add getRigidBodyAt  function into Molecule class

Revision 289 - (view) (annotate) - [select for diffs]
Modified Fri Feb 4 22:41:23 2005 UTC (20 years, 2 months ago) by tim
Original Path: trunk/src/primitives/Molecule.hpp
File length: 10806 byte(s)
Diff to previous 259

adding missing implementation

Revision 259 - (view) (annotate) - [select for diffs]
Modified Fri Jan 14 01:56:04 2005 UTC (20 years, 3 months ago) by tim
Original Path: trunk/src/primitives/Molecule.hpp
File length: 10712 byte(s)
Diff to previous 246

fix a bug in global index

Revision 246 - (view) (annotate) - [select for diffs]
Modified Wed Jan 12 22:41:40 2005 UTC (20 years, 3 months ago) by gezelter
Original Path: trunk/src/primitives/Molecule.hpp
File length: 10710 byte(s)
Diff to previous 3

merging new_design branch into OOPSE-2.0

Revision 3 - (view) (annotate) - [select for diffs]
Modified Fri Sep 24 16:27:58 2004 UTC (20 years, 7 months ago) by tim
Original Path: trunk/src/primitives/Molecule.hpp
File length: 3741 byte(s)
Diff to previous 2

change the #include in source files

Revision 2 - (view) (annotate) - [select for diffs]
Added Fri Sep 24 04:16:43 2004 UTC (20 years, 7 months ago) by gezelter
Original Path: trunk/src/primitives/Molecule.hpp
File length: 3691 byte(s)

Import of OOPSE v. 2.0

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