Changeset 2fcef3 for src/Actions

Timestamp:

Feb 13, 2015, 9:17:52 AM (10 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Added_ParseSaveFragmentResults, AddingActions_SaveParseParticleParameters, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_ParticleName_to_Atom, Adding_StructOpt_integration_tests, AtomFragments, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, CombiningParticlePotentialParsing, Combining_Subpackages, Debian_Package_split, Debian_package_split_molecuildergui_only, Disabling_MemDebug, Docu_Python_wait, EmpiricalPotential_contain_HomologyGraph, EmpiricalPotential_contain_HomologyGraph_documentation, Enable_parallel_make_install, Enhance_userguide, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Example_ManyWaysToTranslateAtom, Exclude_Hydrogens_annealWithBondGraph, FitPartialCharges_GlobalError, Fix_BoundInBox_CenterInBox_MoleculeActions, Fix_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_PopActions, Fix_QtFragmentList_sorted_selection, Fix_Restrictedkeyset_FragmentMolecule, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, Fix_fitting_potentials, Fixes, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, FragmentAction_writes_AtomFragments, FragmentMolecule_checks_bonddegrees, GeometryObjects, Gui_Fixes, Gui_displays_atomic_force_velocity, ImplicitCharges, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, MoreRobust_FragmentAutomation, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PdbParser_setsAtomName, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, Rewrite_FitPartialCharges, RotateToPrincipalAxisSystem_UndoRedo, SaturateAtoms_findBestMatching, SaturateAtoms_singleDegree, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, Switchable_LogView, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, TremoloParser_setsAtomName, Ubuntu_1604_changes, stable

Children:

88afc9

Parents:

0241c5

git-author:

Frederik Heber <heber@…> (01/27/15 21:28:27)

git-committer:

Frederik Heber <heber@…> (02/13/15 09:17:52)

Message:

Added SaturateAction that uses SphericalPointDistribution.

• added saturate-atoms to userguide.
• added regression test fpr saturate-atoms.

Location:

src/Actions

Files:

• AtomAction/SaturateAction.cpp (added)
• AtomAction/SaturateAction.def (added)
• AtomAction/SaturateAction.hpp (added)
• GlobalListOfActions.hpp (modified) (1 diff)
• Makefile.am (modified) (3 diffs)

src/Actions/GlobalListOfActions.hpp

@@ -35 +35 @@
   (AtomRemove) \
   (AtomRotateAroundOriginByAngle) \
+  (AtomSaturate) \
   (AtomSaveSelectedAtoms) \
   (AtomTranslate) \

src/Actions/Makefile.am

@@ -150 +150 @@
   Actions/AtomAction/RemoveAction.cpp \
   Actions/AtomAction/RotateAroundOriginByAngleAction.cpp \
+  Actions/AtomAction/SaturateAction.cpp \
   Actions/AtomAction/SaveSelectedAtomsAction.cpp \
   Actions/AtomAction/TranslateAction.cpp \
@@ -159 +160 @@
   Actions/AtomAction/RemoveAction.hpp \
   Actions/AtomAction/RotateAroundOriginByAngleAction.hpp \
+  Actions/AtomAction/SaturateAction.hpp \
   Actions/AtomAction/SaveSelectedAtomsAction.hpp \
   Actions/AtomAction/TranslateAction.hpp \
@@ -168 +170 @@
   Actions/AtomAction/RemoveAction.def \
   Actions/AtomAction/RotateAroundOriginByAngleAction.def \
+  Actions/AtomAction/SaturateAction.def \
   Actions/AtomAction/SaveSelectedAtomsAction.def \
   Actions/AtomAction/TranslateAction.def \