Changeset 1a48d2 for src/Actions

Timestamp:

Aug 20, 2014, 12:58:30 PM (11 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:

ff3edf

Parents:

d5f7b8

git-author:

Frederik Heber <heber@…> (08/20/14 12:49:32)

git-committer:

Frederik Heber <heber@…> (08/20/14 12:58:30)

Message:

Added ForceAnnealingAction.

• also added regression test.
• performs a single optimization step.
• added output-every-step for debugging.

Location:

src/Actions

Files:

• AtomAction/RemoveAction.def (modified) (1 diff)
• GlobalListOfActions.hpp (modified) (1 diff)
• Makefile.am (modified) (3 diffs)
• MoleculeAction/ForceAnnealingAction.cpp (added)
• MoleculeAction/ForceAnnealingAction.def (added)
• MoleculeAction/ForceAnnealingAction.hpp (added)
• MoleculeAction/VerletIntegrationAction.cpp (modified) (1 diff)

src/Actions/AtomAction/RemoveAction.def

@@ -7 +7 @@
 
 // all includes and forward declarations necessary for non-integral types below
-
-
-#include "Parameters/Validators/DummyValidator.hpp"
 
 // i.e. there is an integer with variable name Z that can be found in

src/Actions/GlobalListOfActions.hpp

@@ -69 +69 @@
   (MoleculeFillWithMolecule) \
   (MoleculeFillVoidWithMolecule) \
+  (MoleculeForceAnnealing) \
   (MoleculeLinearInterpolationofTrajectories) \
   (MoleculeLoad) \

src/Actions/Makefile.am

@@ -278 +278 @@
   Actions/MoleculeAction/FillWithMoleculeAction.cpp \
   Actions/MoleculeAction/FillVoidWithMoleculeAction.cpp \
+  Actions/MoleculeAction/ForceAnnealingAction.cpp \
   Actions/MoleculeAction/LinearInterpolationofTrajectoriesAction.cpp \
   Actions/MoleculeAction/LoadAction.cpp \
@@ -296 +297 @@
   Actions/MoleculeAction/FillWithMoleculeAction.hpp \
   Actions/MoleculeAction/FillVoidWithMoleculeAction.hpp \
+  Actions/MoleculeAction/ForceAnnealingAction.hpp \
   Actions/MoleculeAction/LinearInterpolationofTrajectoriesAction.hpp \
   Actions/MoleculeAction/LoadAction.hpp \
@@ -314 +316 @@
   Actions/MoleculeAction/FillWithMoleculeAction.def \
   Actions/MoleculeAction/FillVoidWithMoleculeAction.def \
+  Actions/MoleculeAction/ForceAnnealingAction.def \
   Actions/MoleculeAction/LinearInterpolationofTrajectoriesAction.def \
   Actions/MoleculeAction/LoadAction.def \

src/Actions/MoleculeAction/VerletIntegrationAction.cpp

@@ -98 +98 @@
   Verlet(CurrentStep+1, 1, 0, params.FixedCenterOfMass.get());
   LOG(0, "STATUS: Successfully performed updates on velocity and position.");
-  // increment to next time step
+  // increment to next time step: re-creates bond graph
   World::getInstance().setTime(CurrentStep+1);