# # ChangeLog for src/Dynamics/ForceAnnealing.hpp # # Generated by Trac 1.6 # May 24, 2025, 1:18:47 PM Wed, 20 Jun 2018 08:21:13 GMT Frederik Heber [883d98] * src/Dynamics/ForceAnnealing.hpp (modified) FIX: Removed deltat reduction from anneal_BarzilaiBorwein() as it ... Wed, 20 Jun 2018 08:20:43 GMT Frederik Heber [4b2adf] * src/Actions/MoleculeAction/ForceAnnealingAction.cpp (modified) * src/Dynamics/ForceAnnealing.hpp (modified) ForceAnnealiing now returns bool to indicate stop condition for ... Wed, 20 Jun 2018 08:20:43 GMT Frederik Heber [646f73] * src/Dynamics/ForceAnnealing.hpp (modified) annealWithBondGraph_..() prints the largest update on default ... Wed, 20 Jun 2018 08:20:42 GMT Frederik Heber [83956e] * src/Dynamics/BondVectors.cpp (modified) * src/Dynamics/BondVectors.hpp (modified) * src/Dynamics/ForceAnnealing.hpp (modified) * src/Graph/BoostGraphCreator.hpp (modified) Rewrote annealWithBondGraph_BarzilaiBorwein() to simply distinguish ... Tue, 10 Apr 2018 06:43:31 GMT Frederik Heber [8450da] * src/Actions/MoleculeAction/ForceAnnealingAction.cpp (modified) * src/Dynamics/ForceAnnealing.hpp (modified) * tests/Python/ForceAnnealing/post/five_carbon_test_no-bondgraph.data (modified) * tests/Python/ForceAnnealing/testsuite-python-forceannealing-ising.at (modified) ForceAnnealing functions now have better readable time step ... Tue, 10 Apr 2018 06:43:31 GMT Frederik Heber [0c4f24] * src/Dynamics/ForceAnnealing.hpp (modified) anneal() returns maxComponents, does not neet _offset. Tue, 10 Apr 2018 06:43:31 GMT Frederik Heber [90050b] * src/Dynamics/ForceAnnealing.hpp (modified) Center of weight translation removed from GatheredUpdates. Tue, 10 Apr 2018 06:43:30 GMT Frederik Heber [07d4b1] * src/Dynamics/BondVectors.cpp (modified) * src/Dynamics/BondVectors.hpp (modified) * src/Dynamics/ForceAnnealing.hpp (modified) BondVectors::getRemnant...() now requires atom's gradient. - No ... Tue, 10 Apr 2018 06:43:30 GMT Frederik Heber [f433ec] * src/Dynamics/BondVectors.cpp (modified) * src/Dynamics/BondVectors.hpp (modified) * src/Dynamics/ForceAnnealing.hpp (modified) * src/Dynamics/unittests/BondVectorsUnitTest.cpp (modified) * src/Dynamics/unittests/Makefile.am (modified) * src/Makefile.am (modified) We now obtain weights via levmar minimization. - this should yield ... Tue, 10 Apr 2018 06:43:30 GMT Frederik Heber [825d33] * src/Dynamics/BondVectors.cpp (modified) * src/Dynamics/BondVectors.hpp (modified) * src/Dynamics/ForceAnnealing.hpp (modified) Extracted calculation of weights per atom into BondVectors. Tue, 10 Apr 2018 06:43:30 GMT Frederik Heber [9861d0] * src/Dynamics/BondVectors.cpp (modified) * src/Dynamics/BondVectors.hpp (modified) * src/Dynamics/BondVectors_impl.hpp (modified) * src/Dynamics/ForceAnnealing.hpp (modified) BondVectors now return subset of BondVectors for a given atom. - ... Tue, 10 Apr 2018 06:43:30 GMT Frederik Heber [2f3905] * src/Dynamics/ForceAnnealing.hpp (modified) Fixing annealWithBondgraph(). Tue, 10 Apr 2018 06:43:30 GMT Frederik Heber [be729b] * src/Dynamics/ForceAnnealing.hpp (modified) * tests/Python/ForceAnnealing/testsuite-python-forceannealing-ising.at (modified) * tests/regression/Molecules/ForceAnnealing/testsuite-molecules-force-annealing.at (modified) ForceAnnealing::anneal() now only once reduces deltat. - TESTFIX: ... Tue, 10 Apr 2018 06:43:30 GMT Frederik Heber [6458e7] * src/Dynamics/ForceAnnealing.hpp (modified) ForceAnnealing can now be used either atom- or bond-centered. - ... Tue, 10 Apr 2018 06:43:30 GMT Frederik Heber [77d0cd] * src/Dynamics/ForceAnnealing.hpp (modified) * tests/Python/ForceAnnealing/post/five_carbon_test_no-bondgraph.data (modified) ForceAnnealing now uses BondVectors to optimize the structure from ... Tue, 10 Apr 2018 06:43:30 GMT Frederik Heber [355915] * src/Dynamics/ForceAnnealing.hpp (modified) ForceAnnealing now calculates force on either side of bond in ... Tue, 10 Apr 2018 06:43:29 GMT Frederik Heber [e77580] * src/Dynamics/ForceAnnealing.hpp (modified) ForceAnnealing converts atomic forces to bond forces and optimize ... Tue, 10 Apr 2018 06:43:12 GMT Frederik Heber [e21d55] * src/Dynamics/ForceAnnealing.hpp (modified) FIX: annealWithBondgraph() did not check for zero GradientDifference. ... Tue, 10 Apr 2018 06:43:12 GMT Frederik Heber [9bb8c8] * src/Dynamics/ForceAnnealing.hpp (modified) FIX: maxComponents was not chosen by absolute magnitude. Tue, 10 Apr 2018 06:43:12 GMT Frederik Heber [efd020] * src/Actions/FragmentationAction/StructuralOptimizationAction.cpp (modified) * src/Actions/MoleculeAction/ForceAnnealingAction.cpp (modified) * src/Dynamics/ForceAnnealing.hpp (modified) * tests/regression/Molecules/ForceAnnealing/testsuite-molecules-force-annealing.at (modified) Readded step-world-time to StructuralOptimization. - adapted ... Tue, 10 Apr 2018 06:43:11 GMT Frederik Heber [866dec] * src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp (modified) * src/Dynamics/ForceAnnealing.hpp (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/alkane-3.data (modified) * tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/alkane-3.data (modified) ForceAnnealing no longer resets forces, AnalyseFragmentResults now ... Tue, 10 Apr 2018 06:43:11 GMT Frederik Heber [216840] * src/Actions/MoleculeAction/ForceAnnealingAction.cpp (modified) * src/Actions/MoleculeAction/ForceAnnealingAction.def (modified) * src/Dynamics/ForceAnnealing.hpp (modified) ForceAnnealing accepts option deltat. Tue, 10 Apr 2018 06:43:11 GMT Frederik Heber [b2acca] * src/Actions/MoleculeAction/ForceAnnealingAction.cpp (modified) * src/Actions/MoleculeAction/ForceAnnealingAction.def (modified) * src/Dynamics/ForceAnnealing.hpp (modified) * tests/Python/AllActions/options.dat (modified) * tests/regression/Molecules/ForceAnnealing/testsuite-molecules-force-annealing.at (modified) ForceAnnealing can now be used either atom- or bond-centered. - new ... Tue, 10 Apr 2018 06:43:11 GMT Frederik Heber [56b4c6] * src/Actions/MoleculeAction/ForceAnnealingAction.cpp (modified) * src/Actions/MoleculeAction/ForceAnnealingAction.def (modified) * src/Dynamics/ForceAnnealing.hpp (modified) * tests/Python/AllActions/options.dat (modified) Added damping-factor as another option to ForceAnnealing for proper ... Tue, 10 Apr 2018 06:43:11 GMT Frederik Heber [cdfb6f] * src/Actions/MoleculeAction/ForceAnnealingAction.cpp (modified) * src/Actions/MoleculeAction/ForceAnnealingAction.def (modified) * src/Dynamics/ForceAnnealing.hpp (modified) * tests/Python/AllActions/options.dat (modified) ForceAnnealing now shifts atoms in the bond graph to anneal forces, ... Wed, 04 Apr 2018 16:59:48 GMT Frederik Heber [322d58] * doc/userguide/userguide.xml (modified) * src/Actions/MoleculeAction/ForceAnnealingAction.cpp (modified) * src/Actions/MoleculeAction/ForceAnnealingAction.def (modified) * src/Dynamics/ForceAnnealing.hpp (modified) * tests/GuiChecks/Molecules/ForceAnnealing/testsuite-molecules-force-annealing.at (modified) * tests/integration/testsuite-integration.at (modified) * tests/regression/Molecules/ForceAnnealing/testsuite-molecules-force-annealing.at (modified) ForceAnnealing now uses step width according to Barzilai-Borwein ... Wed, 04 Apr 2018 16:59:48 GMT Frederik Heber [1e49e6] * src/Dynamics/ForceAnnealing.hpp (modified) Added reset() function to ForceAnnealing. Wed, 20 Aug 2014 12:58:30 GMT Frederik Heber [7f833c] * src/Dynamics/ForceAnnealing.hpp (modified) Giving the maximum components over all force vectors in ForceAnnealing. Wed, 20 Aug 2014 12:58:30 GMT Frederik Heber [1a48d2] * src/Actions/AtomAction/RemoveAction.def (modified) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/MoleculeAction/ForceAnnealingAction.cpp (added) * src/Actions/MoleculeAction/ForceAnnealingAction.def (added) * src/Actions/MoleculeAction/ForceAnnealingAction.hpp (added) * src/Actions/MoleculeAction/VerletIntegrationAction.cpp (modified) * src/Dynamics/ForceAnnealing.hpp (added) * src/Makefile.am (modified) * tests/regression/Makefile.am (modified) * tests/regression/Molecules/ForceAnnealing/post/test-undo.conf (added) * tests/regression/Molecules/ForceAnnealing/post/test.conf (added) * tests/regression/Molecules/ForceAnnealing/pre/test.conf (added) * tests/regression/Molecules/ForceAnnealing/pre/test.forces (added) * tests/regression/Molecules/ForceAnnealing/testsuite-molecules-force-annealing.at (added) * tests/regression/Molecules/testsuite-molecules.at (modified) Added ForceAnnealingAction. - also added regression test. - ...