Changeset aa55d0 for src/Actions

Timestamp:

Sep 10, 2014, 7:10:26 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:

2b7375

Parents:

2528d8

git-author:

Frederik Heber <heber@…> (09/05/14 18:31:09)

git-committer:

Frederik Heber <heber@…> (09/10/14 19:10:26)

Message:

Moved and renamed SuspendInWaterAction from Molecule.. to FillAction/SuspendInMoleculeAction.

• copied code from PrepareClustersInWater() and FillRegularGridAction as a start, not working yet.
• TESTFIX: Removed -u from regression tests InvalidCommands as new SuspendInMoleculeAction no longer has any values without default values.

Location:

src/Actions

Files:

• FillAction/SuspendInMoleculeAction.cpp (added)
• FillAction/SuspendInMoleculeAction.def (added)
• FillAction/SuspendInMoleculeAction.hpp (added)
• GlobalListOfActions.hpp (modified) (2 diffs)
• Makefile.am (modified) (4 diffs)
• MoleculeAction/SuspendInWaterAction.cpp (deleted)
• MoleculeAction/SuspendInWaterAction.def (deleted)
• MoleculeAction/SuspendInWaterAction.hpp (deleted)

src/Actions/GlobalListOfActions.hpp

@@ -50 +50 @@
   (FillRegularGrid) \
   (FillSurface) \
+  (FillSuspendInMolecule) \
   (FillVolume) \
   (FragmentationAnalyseFragmentationResults) \
@@ -79 +80 @@
   (MoleculeSaveTemperature) \
   (MoleculeStretchBond) \
-  (MoleculeSuspendInWater) \
   (MoleculeVerletIntegration) \
   (PotentialFitParticleCharges) \

src/Actions/Makefile.am

@@ -216 +216 @@
         Actions/FillAction/FillRegularGridAction.cpp \
         Actions/FillAction/FillSurfaceAction.cpp \
+        Actions/FillAction/SuspendInMoleculeAction.cpp \
         Actions/FillAction/FillVolumeAction.cpp
 FILLACTIONHEADER = \
         Actions/FillAction/FillRegularGridAction.hpp \
         Actions/FillAction/FillSurfaceAction.hpp \
+        Actions/FillAction/SuspendInMoleculeAction.hpp \
         Actions/FillAction/FillVolumeAction.hpp
 FILLACTIONDEFS = \
         Actions/FillAction/FillRegularGridAction.def \
         Actions/FillAction/FillSurfaceAction.def \
+        Actions/FillAction/SuspendInMoleculeAction.def \
         Actions/FillAction/FillVolumeAction.def
 
@@ -292 +295 @@
   Actions/MoleculeAction/SaveTemperatureAction.cpp \
   Actions/MoleculeAction/StretchBondAction.cpp \
-  Actions/MoleculeAction/SuspendInWaterAction.cpp \
   Actions/MoleculeAction/VerletIntegrationAction.cpp
 MOLECULEACTIONHEADER = \
@@ -309 +311 @@
   Actions/MoleculeAction/SaveTemperatureAction.hpp \
   Actions/MoleculeAction/StretchBondAction.hpp \
-  Actions/MoleculeAction/SuspendInWaterAction.hpp \
   Actions/MoleculeAction/VerletIntegrationAction.hpp
 MOLECULEACTIONDEFS = \
@@ -326 +327 @@
   Actions/MoleculeAction/SaveTemperatureAction.def \
   Actions/MoleculeAction/StretchBondAction.def \
-  Actions/MoleculeAction/SuspendInWaterAction.def \
   Actions/MoleculeAction/VerletIntegrationAction.def