# # ChangeLog for tests/regression/Potential # # Generated by Trac 1.4.4 # Mar 21, 2025, 9:24:51 PM Wed, 18 May 2016 22:03:03 GMT Frederik Heber [87662aa] * tests/regression/Potential/FitPartialCharges/post/water.particles (modified) * tests/regression/Potential/FitPartialCharges/testsuite-potential-fit-partial-charges.at (modified) TESTFIX: regression test fit-partial-charges needs to contains ... Wed, 18 May 2016 22:03:03 GMT Frederik Heber [d7bb964] * src/Actions/PotentialAction/ParseParticleParametersAction.cpp (modified) * tests/regression/Potential/SaveParseParticleParameters/pre/harmonic.particles (modified) * tests/regression/Potential/SaveParseParticleParameters/testsuite-potential-save-parse-particle-parameters.at (modified) ParseParticleParametersAction now uses TremoloPotentialFileParser. ... Wed, 18 May 2016 22:03:03 GMT Frederik Heber [d96482] * src/Potentials/Makefile.am (modified) * src/Potentials/RegistrySerializer.hpp (modified) * src/Potentials/RegistrySerializer_Particle.cpp (added) * tests/regression/Potential/FitPartialCharges/testsuite-potential-fit-partial-charges.at (modified) * tests/regression/Potential/SaveParseParticleParameters/testsuite-potential-save-parse-particle-parameters.at (modified) Added specialization of RegistrySerializer for Particle. - this ... Wed, 18 May 2016 22:02:54 GMT Frederik Heber [1ab6fc] * tests/regression/Potential/FitPartialCharges/post/water.particles (modified) * tests/regression/Potential/FitPartialCharges/pre/atomfragments.dat (added) * tests/regression/Potential/FitPartialCharges/testsuite-potential-fit-partial-charges.at (modified) TESTFIX: regression test fit-partial-charges requires atomfragments file. Wed, 18 May 2016 22:02:53 GMT Frederik Heber [d8ed62] * doc/userguide/userguide.xml (modified) * src/Actions/PotentialAction/FitPartialChargesAction.cpp (modified) * src/Actions/PotentialAction/FitPartialChargesAction.def (modified) * tests/regression/Potential/FitPartialCharges/testsuite-potential-fit-partial-charges.at (modified) Rewrote FitPartialChargesAction to fit charges to currently selected ... Sat, 07 May 2016 07:05:19 GMT Frederik Heber [a9099d] * src/Actions/PotentialAction/FitPartialChargesAction.cpp (modified) * src/Actions/PotentialAction/FitPartialChargesAction.def (modified) * src/Potentials/Particles/Particle.cpp (modified) * tests/Python/AllActions/options.dat (modified) * tests/regression/Potential/FitPartialCharges/post/water.particles (modified) FitPartialChargesAction enforces net charge neutrality on default ... Sat, 07 May 2016 07:03:56 GMT Frederik Heber [708ec1] * src/Actions/PotentialAction/FitPartialChargesAction.cpp (modified) * src/Actions/PotentialAction/FitPartialChargesAction.def (modified) * tests/Python/AllActions/options.dat (modified) * tests/regression/Potential/FitPartialCharges/post/water.particles (added) * tests/regression/Potential/FitPartialCharges/testsuite-potential-fit-partial-charges.at (modified) Modified FitPartialChargesAction to register fitted particles with ... Sat, 07 May 2016 07:03:56 GMT Frederik Heber [2082637] * doc/userguide/userguide.xml (modified) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/PotentialAction/FitPartialChargesAction.cpp (modified) * src/Actions/PotentialAction/ParseParticleParametersAction.cpp (added) * src/Actions/PotentialAction/ParseParticleParametersAction.def (added) * src/Actions/PotentialAction/ParseParticleParametersAction.hpp (added) * src/Actions/PotentialAction/SaveParticleParametersAction.cpp (added) * src/Actions/PotentialAction/SaveParticleParametersAction.def (added) * src/Actions/PotentialAction/SaveParticleParametersAction.hpp (added) * tests/Python/AllActions/options.dat (modified) * tests/regression/Makefile.am (modified) * tests/regression/Potential/SaveParseParticleParameters/pre/harmonic.particles (added) * tests/regression/Potential/SaveParseParticleParameters/testsuite-potential-save-parse-particle-parameters.at (added) * tests/regression/Potential/testsuite-potential.at (modified) Added Parse- and SaveParticleParametersAction to parse/save ... Sat, 07 May 2016 07:03:56 GMT Frederik Heber [75237f] * tests/regression/Makefile.am (modified) * tests/regression/Potential/SaveParsePotentials/pre/harmonic.potentials (added) * tests/regression/Potential/SaveParsePotentials/testsuite-potential-save-parse-potentials.at (added) * tests/regression/Potential/testsuite-potential.at (modified) Added regression test for parsing and saving potentials file. Sun, 28 Feb 2016 17:59:42 GMT Frederik Heber [50d49d] * doc/userguide/userguide.xml (modified) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/PotentialAction/FitPartialChargesAction.cpp (moved) * src/Actions/PotentialAction/FitPartialChargesAction.def (moved) * src/Actions/PotentialAction/FitPartialChargesAction.hpp (moved) * tests/GuiChecks/Makefile.am (modified) * tests/GuiChecks/Potential/FitParticleCharges/testsuite-potential-fit-partial-charges.at (moved) * tests/GuiChecks/Potential/testsuite-potential.at (modified) * tests/regression/Makefile.am (modified) * tests/regression/Potential/FitPartialCharges/pre/homology_grid.dat (moved) * tests/regression/Potential/FitPartialCharges/pre/water.pdb (moved) * tests/regression/Potential/FitPartialCharges/testsuite-potential-fit-partial-charges.at (moved) * tests/regression/Potential/testsuite-potential.at (modified) FIX: Renamed FitParticleCharges -> FitPartialCharges. - fitting ... Tue, 09 Feb 2016 07:10:23 GMT Frederik Heber [b8f2ea] * src/FunctionApproximation/FunctionApproximation.cpp (modified) * src/FunctionApproximation/FunctionApproximation.hpp (modified) * src/Potentials/PotentialTrainer.cpp (modified) * tests/regression/Potential/FitPotential/testsuite-potential-fit-potential.at (modified) FIX: PotentialTrainer did not use user-specified threshold so far. ... Tue, 03 Feb 2015 08:01:55 GMT Frederik Heber [c0db90] * tests/regression/Options/Session/testsuite-options-load-session-python.at (modified) * tests/regression/Options/Session/testsuite-options-store-session-python.at (modified) * tests/regression/Potential/FitParticleCharges/testsuite-potential-fit-particle-charges.at (modified) FIX: We must use --help directly instead of --actionname in checking ... Mon, 02 Feb 2015 19:20:43 GMT Frederik Heber [55feff5] * src/Actions/CommandAction/HelpAction.def (modified) * tests/Python/AllActions/options.dat (modified) * tests/regression/Options/Help/testsuite-options-help.at (modified) * tests/regression/Potential/FitPotential/testsuite-potential-fit-potential.at (modified) Removed extra option actionname from HelpAction. - this shortens ... Sun, 19 Oct 2014 17:08:51 GMT Frederik Heber [0ea063] * doc/userguide/userguide.xml (modified) * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/PotentialAction/FitCompoundPotentialAction.cpp (modified) * src/Actions/PotentialAction/FitCompoundPotentialAction.def (modified) * src/Actions/PotentialAction/FitPotentialAction.cpp (modified) * src/Actions/PotentialAction/FitPotentialAction.def (modified) * src/Actions/PotentialAction/SavePotentialsAction.cpp (added) * src/Actions/PotentialAction/SavePotentialsAction.def (added) * src/Actions/PotentialAction/SavePotentialsAction.hpp (added) * src/Potentials/PotentialTrainer.cpp (modified) * src/Potentials/PotentialTrainer.hpp (modified) * tests/Python/AllActions/options.dat (modified) * tests/regression/Potential/FitPotential/testsuite-potential-fit-potential.at (modified) Extracted SavePotentialsAction. - PotentialTrainer::StorePotentials ... Fri, 27 Jun 2014 11:45:13 GMT Frederik Heber [1dbbeb] * tests/regression/Potential/FitPotential/testsuite-potential-fit-potential.at (modified) TESTFIX: reduced required threshold for fit-potential regression ... Fri, 27 Jun 2014 11:43:27 GMT Frederik Heber [0932c2] * src/Potentials/Specifics/FourBodyPotential_Torsion.cpp (modified) * src/Potentials/Specifics/ManyBodyPotential_Tersoff.cpp (modified) * src/Potentials/Specifics/PairPotential_Harmonic.cpp (modified) * src/Potentials/Specifics/PairPotential_LennardJones.cpp (modified) * src/Potentials/Specifics/PairPotential_Morse.cpp (modified) * src/Potentials/Specifics/ThreeBodyPotential_Angle.cpp (modified) * src/Potentials/Specifics/unittests/Makefile.am (modified) * src/Potentials/unittests/Makefile.am (modified) * src/RandomNumbers/RandomNumberEngine_Encapsulation.hpp (modified) * src/documentation/constructs/potentials.dox (modified) * tests/regression/Potential/FitPotential/testsuite-potential-fit-potential.at (modified) FIX: RandomNumberEngine_Encapsulation::clone() did not set the seed ... Mon, 12 Aug 2013 11:30:33 GMT Frederik Heber [f5724f] * src/Actions/GlobalListOfActions.hpp (modified) * src/Actions/Makefile.am (modified) * src/Actions/PotentialAction/FitParticleChargesAction.cpp (moved) * src/Actions/PotentialAction/FitParticleChargesAction.def (moved) * src/Actions/PotentialAction/FitParticleChargesAction.hpp (moved) * src/Actions/PotentialAction/FitPotentialAction.cpp (moved) * src/Actions/PotentialAction/FitPotentialAction.def (moved) * src/Actions/PotentialAction/FitPotentialAction.hpp (moved) * src/Actions/PotentialAction/ParseHomologiesAction.cpp (moved) * src/Actions/PotentialAction/ParseHomologiesAction.def (moved) * src/Actions/PotentialAction/ParseHomologiesAction.hpp (moved) * src/Actions/PotentialAction/SaveHomologiesAction.cpp (moved) * src/Actions/PotentialAction/SaveHomologiesAction.def (moved) * src/Actions/PotentialAction/SaveHomologiesAction.hpp (moved) * src/UIElements/CommandLineUI/CommandLineParser.cpp (modified) * src/UIElements/CommandLineUI/CommandLineParser.hpp (modified) * src/UIElements/Menu/MenuDescription.cpp (modified) * tests/regression/Fragmentation/testsuite-fragmentation.at (modified) * tests/regression/Makefile.am (modified) * tests/regression/Potential/FitParticleCharges/pre/homology_grid.dat (moved) * tests/regression/Potential/FitParticleCharges/pre/water.pdb (moved) * tests/regression/Potential/FitParticleCharges/testsuite-potential-fit-particle-charges.at (moved) * tests/regression/Potential/FitPotential/pre/angle_homology.dat (moved) * tests/regression/Potential/FitPotential/pre/harmonic_homology.dat (moved) * tests/regression/Potential/FitPotential/pre/improper_homology.dat (moved) * tests/regression/Potential/FitPotential/pre/length_homology.dat (moved) * tests/regression/Potential/FitPotential/pre/lj_homology.dat (moved) * tests/regression/Potential/FitPotential/pre/torsion_homology.dat (moved) * tests/regression/Potential/FitPotential/testsuite-potential-fit-potential.at (moved) * tests/regression/Potential/testsuite-potential.at (added) * tests/regression/testsuite.at (modified) Moved all FragmentationActions related to potentials into own menu ...