# # ChangeLog for src/LevMartester.cpp # # Generated by Trac 1.4.4 # Mar 22, 2025, 4:57:00 AM Sun, 24 Feb 2013 12:58:53 GMT Frederik Heber [04cc7e] * src/FunctionApproximation/Makefile.am (modified) * src/FunctionApproximation/TrainingData.cpp (modified) * src/FunctionApproximation/TrainingData.hpp (modified) * src/FunctionApproximation/writeDistanceEnergyTable.hpp (added) * src/LevMartester.cpp (modified) Added pretty printer for distance-energy tables. - added ... Sun, 24 Feb 2013 12:58:53 GMT Frederik Heber [52e7da] * src/FunctionApproximation/Extractors.cpp (modified) * src/FunctionApproximation/Extractors.hpp (modified) * src/FunctionApproximation/unittests/ExtractorsUnitTest.cpp (modified) * src/FunctionApproximation/unittests/ExtractorsUnitTest.hpp (modified) * src/LevMartester.cpp (modified) Angle training now also uses TrainingData. Sun, 24 Feb 2013 12:58:53 GMT Frederik Heber [49f163] * src/FunctionApproximation/Extractors.cpp (modified) * src/FunctionApproximation/Extractors.hpp (modified) * src/LevMartester.cpp (modified) Added gatherAllSymmetricDistanceArguments(). - using it for ... Sun, 24 Feb 2013 12:58:53 GMT Frederik Heber [301dbf] * src/FunctionApproximation/Extractors.cpp (modified) * src/FunctionApproximation/Extractors.hpp (modified) * src/LevMartester.cpp (modified) Refactored gatherDistanceOfTuples(). - it is now able to work on ... Sun, 24 Feb 2013 12:58:52 GMT Frederik Heber [69ab84] * src/FunctionApproximation/FunctionApproximation.cpp (modified) * src/FunctionApproximation/FunctionApproximation.hpp (modified) * src/LevMartester.cpp (modified) FunctionApproximation's cstor now accepts TrainingData instance directly. Sun, 24 Feb 2013 12:58:52 GMT Frederik Heber [68172a] * src/FunctionApproximation/Makefile.am (modified) * src/FunctionApproximation/TrainingData.cpp (added) * src/FunctionApproximation/TrainingData.hpp (added) * src/LevMartester.cpp (modified) Shifted class TrainingData into its own module. Sun, 24 Feb 2013 12:58:52 GMT Frederik Heber [f68c68] * src/LevMartester.cpp (modified) Tersoff now also uses TrainingData class. - shifted calculation of ... Sun, 24 Feb 2013 12:58:52 GMT Frederik Heber [8aa597] * src/FunctionApproximation/Extractors.cpp (added) * src/FunctionApproximation/Extractors.hpp (added) * src/FunctionApproximation/Makefile.am (modified) * src/LevMartester.cpp (modified) Extracted namespace Extractors into own module. - placed ... Sun, 24 Feb 2013 12:58:52 GMT Frederik Heber [4ec18b] * src/LevMartester.cpp (modified) Added class TrainingData encapsulating the training input and output ... Sun, 24 Feb 2013 12:58:06 GMT Frederik Heber [8ea8c8] * src/LevMartester.cpp (modified) DEBUG: Adapted graph getting to Butane sampling. Sun, 24 Feb 2013 12:58:06 GMT Frederik Heber [9340ee] * src/LevMartester.cpp (modified) * src/Potentials/Specifics/PairPotential_Angle.hpp (modified) Added PairPotential_Angle training to LevMartester. Sun, 24 Feb 2013 12:57:42 GMT Frederik Heber [1f06896] * src/LevMartester.cpp (modified) DEBUG: Added msg about L2 contribution. Sun, 24 Feb 2013 12:57:42 GMT Frederik Heber [19fa3b] * src/LevMartester.cpp (modified) FIX: Removing average energy from order1-fit to Saturation potential. Sun, 24 Feb 2013 12:57:42 GMT Frederik Heber [40fff1] * src/LevMartester.cpp (modified) Performing fit got CH4 now with SaturatonPotential instead of Tersoff. Sat, 23 Feb 2013 16:24:27 GMT Frederik Heber [69b30a] * src/LevMartester.cpp (modified) FIX: boost::iarchive includes needs to go before MemDebug in ... Wed, 19 Dec 2012 15:26:11 GMT Frederik Heber [a30b7f] * src/LevMartester.cpp (modified) Added check on L2 sum and Lmax norms of fitted Tersoff with respect ... Wed, 19 Dec 2012 15:26:11 GMT Frederik Heber [17b3598] * src/LevMartester.cpp (modified) Starting parameters for Tersoff minimization in LevMartester are now ... Wed, 19 Dec 2012 15:26:11 GMT Frederik Heber [d03292] * src/FunctionApproximation/FunctionApproximation.cpp (modified) * src/FunctionApproximation/FunctionModel.hpp (modified) * src/LevMartester.cpp (modified) * src/Potentials/Specifics/ManyBodyPotential_Tersoff.hpp (modified) * src/Potentials/Specifics/PairPotential_Harmonic.hpp (modified) * src/Potentials/Specifics/PairPotential_Morse.hpp (modified) Implemented box constraints for FunctionModel, using a feature of ... Wed, 19 Dec 2012 15:26:11 GMT Frederik Heber [f48ad3] * src/LevMartester.cpp (modified) * src/Makefile.am (modified) * src/Potentials/Specifics/ManyBodyPotential_Tersoff.hpp (modified) * src/Potentials/Specifics/PairPotential_Harmonic.hpp (modified) * src/Potentials/Specifics/PairPotential_Morse.hpp (modified) LevMartester now uses FunctionModel::setParameter() to set initial ... Wed, 19 Dec 2012 15:26:11 GMT Frederik Heber [eb1efe] * src/FunctionApproximation/FunctionArgument.hpp (modified) * src/LevMartester.cpp (modified) * src/Potentials/Specifics/unittests/ManyBodyPotential_TersoffUnitTest.cpp (modified) * src/Potentials/Specifics/unittests/ManyBodyPotential_TersoffUnitTest.hpp (modified) Extended LevMartester to fit a Tersoff potential to the first order ... Wed, 19 Dec 2012 15:25:43 GMT Frederik Heber [155cc2] * src/LevMartester.cpp (modified) * src/Potentials/Makefile.am (modified) * src/Potentials/Specifics/PairPotential_Morse.cpp (added) * src/Potentials/Specifics/PairPotential_Morse.hpp (added) Added PairPotential_Morse with derivatives, used by LevMartester. - ... Wed, 19 Dec 2012 15:25:31 GMT Frederik Heber [5b5724] * src/FunctionApproximation/FunctionApproximation.cpp (modified) * src/FunctionApproximation/FunctionApproximation.hpp (modified) * src/FunctionApproximation/FunctionArgument.hpp (modified) * src/LevMartester.cpp (modified) * src/Potentials/Specifics/PairPotential_Harmonic.cpp (modified) * src/Potentials/Specifics/PairPotential_Harmonic.hpp (modified) FunctionApproximation now uses levmar_der, i.e. additionally the ... Wed, 19 Dec 2012 15:25:31 GMT Frederik Heber [dac89b1] * src/LevMartester.cpp (modified) Using FunctionModel and setTrainingData in LevMartester. Wed, 19 Dec 2012 15:25:31 GMT Frederik Heber [65c42c] * src/LevMartester.cpp (modified) * src/Potentials/Specifics/PairPotential_Harmonic.cpp (modified) * src/Potentials/Specifics/PairPotential_Harmonic.hpp (modified) PairPotential_Harmonic now has additional offset parameter. - do we ... Wed, 19 Dec 2012 15:25:30 GMT Frederik Heber [c62f96] * src/FunctionApproximation/FunctionApproximation.cpp (modified) * src/LevMartester.cpp (modified) * src/Makefile.am (modified) LevMartester uses now FunctionApproximation. Wed, 19 Dec 2012 15:25:03 GMT Frederik Heber [f06d52] * configure.ac (modified) * m4/ax_blas.m4 (added) * m4/ax_lapack.m4 (added) * src/LevMartester.cpp (added) * src/Makefile.am (modified) Added LevMartester that employs levmar package for non-linear ...