# # ChangeLog for src/Potentials/Makefile.am # # Generated by Trac 1.4.4 # Mar 30, 2025, 4:24:41 AM Sun, 19 Oct 2014 17:08:36 GMT Frederik Heber <heber@…> [98d166] * doc/userguide/userguide.xml (modified) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/PotentialAction/FitCompoundPotentialAction.cpp (added) * src/Actions/PotentialAction/FitCompoundPotentialAction.def (added) * src/Actions/PotentialAction/FitCompoundPotentialAction.hpp (added) * src/Actions/PotentialAction/FitPotentialAction.cpp (modified) * src/Actions/PotentialAction/FitPotentialAction.def (modified) * src/Potentials/Makefile.am (modified) * src/Potentials/PotentialTrainer.cpp (added) * src/Potentials/PotentialTrainer.hpp (added) Split FitPotentialAction into two actions. - FitPotentialAction ... Sat, 05 Oct 2013 09:33:18 GMT Frederik Heber <heber@…> [4e6a60] * src/Fragmentation/Homology/HomologyGraph.hpp (modified) * src/Potentials/InternalCoordinates/Coordinator.hpp (modified) * src/Potentials/InternalCoordinates/CoordinatorFactory.cpp (modified) * src/Potentials/InternalCoordinates/CoordinatorFactory.hpp (added) * src/Potentials/Makefile.am (modified) Added CoordinatorFactory that returns the correct Coordinator for a ... Sat, 05 Oct 2013 09:33:18 GMT Frederik Heber <heber@…> [291eca] * src/Potentials/InternalCoordinates/Coordinator.hpp (added) * src/Potentials/InternalCoordinates/CoordinatorFactory.cpp (added) * src/Potentials/InternalCoordinates/FourBody_ImproperAngle.cpp (added) * src/Potentials/InternalCoordinates/FourBody_ImproperAngle.hpp (added) * src/Potentials/InternalCoordinates/FourBody_TorsionAngle.cpp (added) * src/Potentials/InternalCoordinates/FourBody_TorsionAngle.hpp (added) * src/Potentials/InternalCoordinates/OneBody_Constant.cpp (added) * src/Potentials/InternalCoordinates/OneBody_Constant.hpp (added) * src/Potentials/InternalCoordinates/ThreeBody_Angle.cpp (added) * src/Potentials/InternalCoordinates/ThreeBody_Angle.hpp (added) * src/Potentials/InternalCoordinates/TwoBody_Length.cpp (added) * src/Potentials/InternalCoordinates/TwoBody_Length.hpp (added) * src/Potentials/Makefile.am (modified) Extracted all length,angle, ... function inside potentials into ... Fri, 09 Aug 2013 14:20:37 GMT Frederik Heber <heber@…> [791a12] * src/Potentials/Makefile.am (modified) * src/Potentials/PotentialFactory.cpp (modified) * src/Potentials/Specifics/FourBodyPotential_Improper.cpp (added) * src/Potentials/Specifics/FourBodyPotential_Improper.hpp (added) * src/Potentials/Specifics/PotentialTypes.def (modified) * src/Potentials/Specifics/unittests/FourBodyPotential_ImproperUnitTest.cpp (added) * src/Potentials/Specifics/unittests/FourBodyPotential_ImproperUnitTest.hpp (added) * src/Potentials/Specifics/unittests/Makefile.am (modified) * tests/regression/Fragmentation/FitPotential/pre/improper_homology.dat (added) * tests/regression/Fragmentation/FitPotential/testsuite-fragmentation-fit-potential.at (modified) Added improper potential based on torsion potential with flipped ... Fri, 09 Aug 2013 14:20:37 GMT Frederik Heber <heber@…> [e2037e] * src/Potentials/Makefile.am (modified) * src/Potentials/PotentialFactory.cpp (modified) * src/Potentials/Specifics/FourBodyPotential_Torsion.cpp (added) * src/Potentials/Specifics/FourBodyPotential_Torsion.hpp (added) * src/Potentials/Specifics/PotentialTypes.def (modified) * src/Potentials/Specifics/unittests/FourBodyPotential_TorsionUnitTest.cpp (added) * src/Potentials/Specifics/unittests/FourBodyPotential_TorsionUnitTest.hpp (added) * src/Potentials/Specifics/unittests/Makefile.am (modified) * tests/regression/Fragmentation/FitPotential/pre/torsion_homology.dat (added) * tests/regression/Fragmentation/FitPotential/testsuite-fragmentation-fit-potential.at (modified) Added FourBodyPotential_Torsion. - also added regression test to ... Fri, 09 Aug 2013 14:20:37 GMT Frederik Heber <heber@…> [484e2a] * src/Potentials/Makefile.am (modified) * src/Potentials/PotentialFactory.cpp (modified) * src/Potentials/Specifics/ThreeBodyPotential_Angle.cpp (moved) * src/Potentials/Specifics/ThreeBodyPotential_Angle.hpp (moved) * src/Potentials/Specifics/unittests/Makefile.am (modified) * src/Potentials/Specifics/unittests/ThreeBodyPotential_AngleUnitTest.cpp (moved) * src/Potentials/Specifics/unittests/ThreeBodyPotential_AngleUnitTest.hpp (moved) Renamed PairPotential_Angle -> ThreeBodyPotential_Angle and also ... Fri, 09 Aug 2013 14:20:37 GMT Frederik Heber <heber@…> [1413f4] * src/Potentials/Makefile.am (modified) * src/Potentials/PotentialFactory.cpp (modified) * src/Potentials/Specifics/PairPotential_LennardJones.cpp (added) * src/Potentials/Specifics/PairPotential_LennardJones.hpp (added) * src/Potentials/Specifics/PotentialTypes.def (modified) * src/Potentials/Specifics/unittests/Makefile.am (modified) * src/Potentials/Specifics/unittests/PairPotential_LennardJonesUnitTest.cpp (added) * src/Potentials/Specifics/unittests/PairPotential_LennardJonesUnitTest.hpp (added) * tests/regression/Fragmentation/FitPotential/pre/lj_homology.dat (added) * tests/regression/Fragmentation/FitPotential/testsuite-fragmentation-fit-potential.at (modified) Added LennardJones pair potential. - this is for later fitting ... Fri, 09 Aug 2013 14:20:36 GMT Frederik Heber <heber@…> [ff09f3] * src/Potentials/Makefile.am (modified) * src/Potentials/Particles/Particle.cpp (added) * src/Potentials/Particles/Particle.hpp (added) * src/Potentials/Particles/ParticleRegistry.cpp (added) * src/Potentials/Particles/ParticleRegistry.hpp (added) Added Particle and ParticleRegistry class. - Paricle class contains ... Fri, 09 Aug 2013 14:20:36 GMT Frederik Heber <heber@…> [58fcbe5] * src/Potentials/Makefile.am (modified) * src/Potentials/PartialNucleiChargeFitter.cpp (added) * src/Potentials/PartialNucleiChargeFitter.hpp (added) * src/Potentials/unittests/Makefile.am (modified) * src/Potentials/unittests/PartialNucleiChargeFitterUnitTest.cpp (added) * src/Potentials/unittests/PartialNucleiChargeFitterUnitTest.hpp (added) Added functor for fitting partial nuclear charges. - is simply via ... Mon, 08 Jul 2013 14:22:03 GMT Frederik Heber <heber@…> [c5e63a] * src/Potentials/Makefile.am (modified) * src/Potentials/PotentialDeserializer.cpp (added) * src/Potentials/PotentialDeserializer.hpp (added) * src/Potentials/PotentialSerializer.cpp (added) * src/Potentials/PotentialSerializer.hpp (added) * src/Potentials/SerializablePotential.cpp (modified) Added De(serializer) functors for instanting potentials from stream info. Mon, 08 Jul 2013 14:22:02 GMT Frederik Heber <heber@…> [1e565c] * src/Potentials/Makefile.am (modified) * src/Potentials/PotentialFactory.cpp (modified) * src/Potentials/Specifics/PotentialTypes.def (modified) * src/Potentials/Specifics/SaturationPotential.cpp (deleted) * src/Potentials/Specifics/SaturationPotential.hpp (deleted) Removed SaturationPotential. - SaturationPotential can be seen as a ... Mon, 08 Jul 2013 14:22:01 GMT Frederik Heber <heber@…> [8203ce8] * src/FunctionApproximation/Extractors.cpp (modified) * src/Potentials/Makefile.am (modified) * src/Potentials/PotentialFactory.cpp (modified) * src/Potentials/Specifics/ConstantPotential.cpp (added) * src/Potentials/Specifics/ConstantPotential.hpp (added) * src/Potentials/Specifics/PotentialTypes.def (modified) * src/Potentials/Specifics/unittests/ConstantPotentialUnitTest.cpp (added) * src/Potentials/Specifics/unittests/ConstantPotentialUnitTest.hpp (added) * src/Potentials/Specifics/unittests/Makefile.am (modified) Added ConstantPotential to fit a non-zero offset in potential energy. ... Mon, 08 Jul 2013 14:22:01 GMT Frederik Heber <heber@…> [060e1e] * src/Potentials/Makefile.am (modified) * src/Potentials/PotentialFactory.cpp (modified) Created AllPotentialHeaders.hpp from specific potentials headers in ... Mon, 08 Jul 2013 14:22:01 GMT Frederik Heber <heber@…> [154e88] * src/Fragmentation/Homology/unittests/HomologyGraphUnitTest.cpp (modified) * src/Fragmentation/Homology/unittests/HomologyGraphUnitTest.hpp (modified) * src/Potentials/CompoundPotential.cpp (added) * src/Potentials/CompoundPotential.hpp (added) * src/Potentials/Makefile.am (modified) * src/Potentials/unittests/CompoundPotentialUnitTest.cpp (added) * src/Potentials/unittests/CompoundPotentialUnitTest.hpp (added) * src/Potentials/unittests/Makefile.am (modified) Added CompoundPotential as container for multiple FunctionModels. - ... Fri, 03 May 2013 09:46:45 GMT Frederik Heber <heber@…> [a86666] * src/Potentials/Makefile.am (modified) * src/Potentials/Specifics/PotentialTypes.cpp (added) * src/Potentials/Specifics/PotentialTypes.def (added) * src/Potentials/Specifics/PotentialTypes.hpp (added) * src/Potentials/Specifics/PotentialTypes.undef (added) Added PotentialTypes. Tue, 16 Apr 2013 06:30:39 GMT Frederik Heber <heber@…> [214240] * src/Actions/Makefile.am (modified) * src/Analysis/Makefile.am (modified) * src/Atom/Makefile.am (modified) * src/Element/Makefile.am (modified) * src/Filling/Makefile.am (modified) * src/Fragmentation/Automation/Makefile.am (modified) * src/Fragmentation/Makefile.am (modified) * src/Fragmentation/Summation/Containers/Makefile.am (modified) * src/Fragmentation/Summation/Converter/Makefile.am (modified) * src/Fragmentation/Summation/Makefile.am (modified) * src/Fragmentation/Summation/SetValues/Makefile.am (modified) * src/FunctionApproximation/Makefile.am (modified) * src/Graph/Makefile.am (modified) * src/Helpers/Makefile.am (modified) * src/LinkedCell/Makefile.am (modified) * src/Parameters/Makefile.am (modified) * src/Parser/Makefile.am (modified) * src/Potentials/Makefile.am (modified) * src/RandomNumbers/Makefile.am (modified) * src/Shapes/Makefile.am (modified) * src/UIElements/Makefile.am (modified) FIX: Most of the includedirs were wrongly set. - each just needs to ... Wed, 27 Feb 2013 12:39:33 GMT Frederik Heber <heber@…> [d76ce74] * src/Potentials/Makefile.am (modified) * src/Potentials/PotentialFactory.cpp (added) * src/Potentials/PotentialFactory.hpp (added) Added PotentialFactory for creating potentials. Wed, 27 Feb 2013 12:36:17 GMT Frederik Heber <heber@…> [b760bc3] * src/Potentials/Makefile.am (modified) * src/Potentials/ParticleTypeCheckers.cpp (added) * src/Potentials/ParticleTypeCheckers.hpp (added) * src/Potentials/Specifics/ManyBodyPotential_Tersoff.cpp (modified) * src/Potentials/Specifics/PairPotential_Angle.cpp (modified) * src/Potentials/Specifics/PairPotential_Harmonic.cpp (modified) * src/Potentials/Specifics/PairPotential_Morse.cpp (modified) * src/Potentials/Specifics/SaturationPotential.cpp (modified) Added ParticleTypeChecker functions in own namespace and added checks ... Mon, 25 Feb 2013 17:29:09 GMT Frederik Heber <heber@…> [6efcae] * src/LevMartester.cpp (modified) * src/Potentials/EmpiricalPotential.hpp (modified) * src/Potentials/Exceptions.hpp (added) * src/Potentials/Makefile.am (modified) * src/Potentials/PotentialRegistry.cpp (modified) * src/Potentials/PotentialRegistry.hpp (modified) * src/Potentials/SerializablePotential.cpp (added) * src/Potentials/SerializablePotential.hpp (added) * src/Potentials/Specifics/ManyBodyPotential_Tersoff.hpp (modified) * src/Potentials/Specifics/PairPotential_Angle.hpp (modified) * src/Potentials/Specifics/PairPotential_Harmonic.hpp (modified) * src/Potentials/Specifics/PairPotential_Morse.hpp (modified) * src/Potentials/Specifics/SaturationPotential.hpp (modified) * src/Potentials/unittests/Makefile.am (added) * src/Potentials/unittests/SerializablePotentialUnitTest.cpp (added) * src/Potentials/unittests/SerializablePotentialUnitTest.hpp (added) * src/Potentials/unittests/stubs/SerializablePotentialMock.cpp (added) * src/Potentials/unittests/stubs/SerializablePotentialMock.hpp (added) * src/unittests/Makefile.am (modified) SerializablePotential is new type to be stored in PotentialRegistry. ... Mon, 25 Feb 2013 17:29:09 GMT Frederik Heber <heber@…> [67cd3a] * src/Potentials/EmpiricalPotential.hpp (modified) * src/Potentials/Makefile.am (modified) * src/Potentials/PotentialRegistry.cpp (added) * src/Potentials/PotentialRegistry.hpp (added) * src/Potentials/Specifics/ManyBodyPotential_Tersoff.hpp (modified) * src/Potentials/Specifics/PairPotential_Angle.hpp (modified) * src/Potentials/Specifics/PairPotential_Harmonic.hpp (modified) * src/Potentials/Specifics/PairPotential_Morse.hpp (modified) * src/Potentials/Specifics/SaturationPotential.hpp (modified) Added a PotentialRegistry for EmpiricalPotentials. - added virtual ... Sun, 24 Feb 2013 12:57:26 GMT Frederik Heber <heber@…> [4ffbb7] * src/Potentials/Makefile.am (modified) * src/Potentials/Specifics/SaturationPotential.cpp (added) * src/Potentials/Specifics/SaturationPotential.hpp (added) Added SaturatonPotential that combines a Morse and a Angle potential. Sun, 24 Feb 2013 12:57:26 GMT Frederik Heber <heber@…> [a63187] * src/Potentials/Makefile.am (modified) * src/Potentials/Specifics/PairPotential_Angle.cpp (added) * src/Potentials/Specifics/PairPotential_Angle.hpp (added) Added PairPotential_Angle. Wed, 19 Dec 2012 15:25:43 GMT Frederik Heber <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. - ... Sun, 16 Dec 2012 19:47:28 GMT Frederik Heber <heber@…> [610c11] * src/Potentials/Makefile.am (modified) * src/Potentials/Specifics/ManyBodyPotential_Tersoff.cpp (added) * src/Potentials/Specifics/ManyBodyPotential_Tersoff.hpp (added) Added Tersoff potential as first many-body potential. Sun, 16 Dec 2012 19:47:27 GMT Frederik Heber <heber@…> [6bb72a] * src/Makefile.am (modified) * src/Potentials/EmpiricalPotential.hpp (added) * src/Potentials/Makefile.am (added) * src/Potentials/Specifics/PairPotential_Harmonic.cpp (added) * src/Potentials/Specifics/PairPotential_Harmonic.hpp (added) * src/Potentials/helpers.hpp (added) Added general interface EmpiricalPotential and a first potential, the ...