Changeset e5f61ba

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:

f14972

Parents:

ff3edf

git-author:

Frederik Heber <heber@…> (08/02/14 16:22:46)

git-committer:

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

Message:

Added MakroAction StructureOptimizationAction.

• performs similarly as MolecularDynamicsAction only using ForceAnnealing.

Location:

src/Actions

Files:

• ActionRegistry.cpp (modified) (2 diffs)
• FragmentationAction/StructuralOptimizationAction.cpp (added)
• FragmentationAction/StructuralOptimizationAction.def (added)
• FragmentationAction/StructuralOptimizationAction.hpp (added)
• GlobalListOfActions.hpp (modified) (1 diff)
• Makefile.am (modified) (3 diffs)

src/Actions/ActionRegistry.cpp ¶

@@ -73 +73 @@
   clearOptionRegistry();
 
-  // second clear each macro action that require presence of all primitive ones
+  // add all MakroActions: PLEASE adhere to the alphabetical ordering
+  {
+    MakroAction * presentAction =
+        dynamic_cast<MakroAction *>(getActionByName("molecular-dynamics"));
+    ASSERT( presentAction != NULL,
+        "ActionRegistry::fillRegistry() - makro action has not been registered.");
+    presentAction->unprepare(*this);
+  }
+  {
+    MakroAction * presentAction =
+        dynamic_cast<MakroAction *>(getActionByName("optimize-structure"));
+    ASSERT( presentAction != NULL,
+        "ActionRegistry::fillRegistry() - makro action has not been registered.");
+    presentAction->unprepare(*this);
+  }
   {
     MakroAction * presentAction =
         dynamic_cast<MakroAction *>(getActionByName("subgraph-dissection"));
-    ASSERT( presentAction != NULL,
-        "ActionRegistry::fillRegistry() - makro action has not been registered.");
-    presentAction->unprepare(*this);
-  }
-  {
-    MakroAction * presentAction =
-        dynamic_cast<MakroAction *>(getActionByName("molecular-dynamics"));
     ASSERT( presentAction != NULL,
         "ActionRegistry::fillRegistry() - makro action has not been registered.");
@@ -122 +129 @@
     MakroAction * presentAction =
         dynamic_cast<MakroAction *>(getActionByName("molecular-dynamics"));
+    ASSERT( presentAction != NULL,
+        "ActionRegistry::fillRegistry() - makro action has not been registered.");
+    presentAction->prepare(*this);
+  }
+  {
+    MakroAction * presentAction =
+        dynamic_cast<MakroAction *>(getActionByName("optimize-structure"));
     ASSERT( presentAction != NULL,
         "ActionRegistry::fillRegistry() - makro action has not been registered.");

src/Actions/GlobalListOfActions.hpp ¶

@@ -57 +57 @@
   (FragmentationParseFragmentJobs) \
   (FragmentationStoreSaturatedFragment) \
+  (FragmentationStructuralOptimization) \
   (GraphUpdateMolecules) \
   (GraphCorrectBondDegree) \

src/Actions/Makefile.am ¶

@@ -231 +231 @@
   Actions/FragmentationAction/MolecularDynamicsAction.cpp \
   Actions/FragmentationAction/ParseFragmentJobsAction.cpp \
-  Actions/FragmentationAction/StoreSaturatedFragmentAction.cpp
+  Actions/FragmentationAction/StoreSaturatedFragmentAction.cpp \
+  Actions/FragmentationAction/StructuralOptimizationAction.cpp
 FRAGMENTATIONACTIONHEADER = \
   Actions/FragmentationAction/AnalyseFragmentationResultsAction.hpp \
@@ -239 +240 @@
   Actions/FragmentationAction/MolecularDynamicsAction.hpp \
   Actions/FragmentationAction/ParseFragmentJobsAction.hpp \
-  Actions/FragmentationAction/StoreSaturatedFragmentAction.hpp
+  Actions/FragmentationAction/StoreSaturatedFragmentAction.hpp \
+  Actions/FragmentationAction/StructuralOptimizationAction.hpp
 FRAGMENTATIONACTIONDEFS = \
   Actions/FragmentationAction/AnalyseFragmentationResultsAction.def \
@@ -247 +249 @@
   Actions/FragmentationAction/MolecularDynamicsAction.def \
   Actions/FragmentationAction/ParseFragmentJobsAction.def \
-  Actions/FragmentationAction/StoreSaturatedFragmentAction.def
+  Actions/FragmentationAction/StoreSaturatedFragmentAction.def \
+  Actions/FragmentationAction/StructuralOptimizationAction.def
 
 GRAPHACTIONSOURCE = \