Evan Pretti
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05472c9a81
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Update file headers (#5074)
* Replace SimTK-containing file headers
* Update file headers for new Tinker reader files added
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2025-09-23 10:27:26 -07:00 |
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Peter Eastman
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4ed151e126
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Continuing to refactor tests
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2015-09-22 15:16:45 -07:00 |
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Peter Eastman
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ab8d97b3bd
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Created test case for force groups having different cutoffs
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2015-07-07 16:30:43 -07:00 |
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peastman
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f66c9b6184
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Simplification to reference platform tests
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2015-03-19 13:41:06 -07:00 |
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peastman
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f2958043a7
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Minor changes to speed up some test cases
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2015-02-18 16:19:27 -08:00 |
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peastman
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83ed602e8d
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Merge pull request #797 from peastman/triclinic
C++ libraries support triclinic boxes
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2015-02-05 19:39:56 -08:00 |
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Jason Swails
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31d0d857bf
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Add tests for the new usesPeriodicBoundaryConditions API function to the
Reference platform.
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2014-12-30 00:08:29 -05:00 |
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peastman
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9e2b5a120b
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Continuing to implement triclinic boxes in reference platform
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2014-12-02 17:32:25 -08:00 |
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peastman
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55237c8669
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Fixed some overly stringent tests
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2014-03-06 11:03:10 -08:00 |
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peastman
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75a04e7f43
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Renamed methods for dealing with TabulatedFunctions to avoid problems in wrapper APIs. Also fixed a few bugs.
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2014-01-31 13:21:14 -08:00 |
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peastman
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c9c218ac02
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Created reference implementation of Continuous3DFunction
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2014-01-30 11:11:07 -08:00 |
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peastman
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4cfeb42953
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Created reference implementation of Continuous2DFunction
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2014-01-28 17:10:19 -08:00 |
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peastman
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a773952e2c
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Created Discrete2DFunction and Discrete3DFunction
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2014-01-24 16:25:53 -08:00 |
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peastman
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56e3644902
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Created Discrete1DFunction
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2014-01-24 12:44:13 -08:00 |
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Peter Eastman
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922bda97d3
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Fixed compilation errors on Windows
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2013-08-14 13:51:57 -07:00 |
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peastman
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a11a0a5671
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Implemented long range correction for interaction groups
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2013-08-13 15:27:44 -07:00 |
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peastman
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b2af59a853
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Bug fixes to interaction groups
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2013-08-13 13:07:24 -07:00 |
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peastman
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9840ca70f1
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Created API and reference implementation of restricting CustomNonbondedForce to selected interaction groups
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2013-08-05 13:04:42 -07:00 |
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Peter Eastman
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31b85dfa1a
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Long range correction for both NonbondedForce and CustomNonbondedForce takes the switching function into account
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2013-05-07 18:26:04 +00:00 |
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Peter Eastman
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44d812e663
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Implemented switching function for CustomNonbondedForce
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2013-05-06 20:13:21 +00:00 |
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Peter Eastman
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299b07a0b0
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Began implementing long range correction for CustomNonbondedForce
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2013-05-03 21:53:03 +00:00 |
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Peter Eastman
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99cebd08f8
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Implemented updateParametersInContext() for five more Force classes
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2012-06-07 18:58:56 +00:00 |
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Peter Eastman
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a566a07487
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Added index bounds checking to lots of methods
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2012-01-31 00:07:41 +00:00 |
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Peter Eastman
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4e1e1b1162
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Custom functions are now represented by natural splines
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2010-10-11 20:06:01 +00:00 |
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Peter Eastman
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b06fc4a7a4
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Moved SFMT into libraries folder, and restructured it to allow multiple independent random number generators
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2010-05-10 20:39:57 +00:00 |
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Peter Eastman
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bcc6216dd0
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Periodic box dimensions can be changed in the middle of a simulation
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2010-05-07 20:48:48 +00:00 |
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Peter Eastman
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042ab1aa8d
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Use a consistent (and more accurate) value for electric constant everywhere. Also cleaned up handling of constants and units in various places.
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2009-12-11 22:33:48 +00:00 |
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Peter Eastman
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15899649c0
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Fixed compilation errors under Windows
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2009-11-18 19:06:39 +00:00 |
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Peter Eastman
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70015b7545
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Redesigned CustomNonbondedForce to eliminate combining rules and allow the expression to directly use parameters for individual particles.
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2009-11-17 21:06:08 +00:00 |
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Peter Eastman
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48d93893d1
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A few optimizations. Also added a new test case.
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2009-11-03 18:52:49 +00:00 |
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Peter Eastman
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15811b7c56
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Periodic box size is specified by System rather than NonbondedForce
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2009-09-12 00:46:43 +00:00 |
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Peter Eastman
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8f0e6d3c23
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Implemented tabulated functions in reference platform
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2009-08-20 20:29:49 +00:00 |
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Peter Eastman
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49aa594d4a
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Changes to fix compilation errors under Windows
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2009-08-17 22:55:17 +00:00 |
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Peter Eastman
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d099819ae5
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Global parameters defined by CustomNonbondedForce can have default values
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2009-08-03 21:08:52 +00:00 |
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Peter Eastman
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dad22074e2
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CustomNonbondedForce supports named parameters, global parameters, more flexible combining rules
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2009-07-30 22:15:17 +00:00 |
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Peter Eastman
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a63645c091
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Created CustomNonbondedForce, including reference implementation.
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2009-07-29 17:48:49 +00:00 |
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