Changeset 1fd675 for src/Actions/MoleculeAction/RotateToPrincipalAxisSystemAction.cpp

Timestamp:

Aug 28, 2010, 12:57:56 AM (14 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:

966e12

Parents:

53d01c

git-author:

Frederik Heber <heber@…> (08/26/10 21:05:34)

git-committer:

Frederik Heber <heber@…> (08/28/10 00:57:56)

Message:

All Actions are converted to the new macro framework.

• included all three values that have been used to create or convert the files
  • createdef.sh
  • createCpp.sh
  • createHeader.sh

File:

• src/Actions/MoleculeAction/RotateToPrincipalAxisSystemAction.cpp (modified) (5 diffs)

src/Actions/MoleculeAction/RotateToPrincipalAxisSystemAction.cpp

@@ -20 +20 @@
 #include "Helpers/MemDebug.hpp"
 
-#include "Actions/MoleculeAction/RotateToPrincipalAxisSystemAction.hpp"
-#include "Actions/ActionRegistry.hpp"
 #include "Helpers/Log.hpp"
 #include "Helpers/Verbose.hpp"
@@ -37 +35 @@
 using namespace std;
 
-#include "UIElements/UIFactory.hpp"
-#include "UIElements/Dialog.hpp"
-#include "Actions/ValueStorage.hpp"
+#include "Actions/MoleculeAction/RotateToPrincipalAxisSystemAction.hpp"
 
-/****** MoleculeRotateToPrincipalAxisSystemAction *****/
-
-// memento to remember the state when undoing
-
-//class MoleculeRotateToPrincipalAxisSystemState : public ActionState {
-//public:
-//  MoleculeRotateToPrincipalAxisSystemState(molecule* _mol,std::string _lastName) :
-//    mol(_mol),
-//    lastName(_lastName)
-//  {}
-//  molecule* mol;
-//  std::string lastName;
-//};
-
-const char MoleculeRotateToPrincipalAxisSystemAction::NAME[] = "rotate-to-pas";
-
-MoleculeRotateToPrincipalAxisSystemAction::MoleculeRotateToPrincipalAxisSystemAction() :
-  Action(NAME)
-{}
-
-MoleculeRotateToPrincipalAxisSystemAction::~MoleculeRotateToPrincipalAxisSystemAction()
-{}
-
-void MoleculeRotateToPrincipalAxisSystem(Vector &Axis) {
-  ValueStorage::getInstance().setCurrentValue(MoleculeRotateToPrincipalAxisSystemAction::NAME, Axis);
-  ActionRegistry::getInstance().getActionByName(MoleculeRotateToPrincipalAxisSystemAction::NAME)->call(Action::NonInteractive);
-};
-
-void MoleculeRotateToPrincipalAxisSystemAction::getParametersfromValueStorage()
-{};
-
-Dialog* MoleculeRotateToPrincipalAxisSystemAction::fillDialog(Dialog *dialog) {
-  ASSERT(dialog,"No Dialog given when filling action dialog");
-
-  dialog->queryVector(NAME, false, ValueStorage::getInstance().getDescription(NAME));
-
-  return dialog;
-}
-
+// and construct the stuff
+#include "RotateToPrincipalAxisSystemAction.def"
+#include "Action_impl_pre.hpp"
+/** =========== define the function ====================== */
 Action::state_ptr MoleculeRotateToPrincipalAxisSystemAction::performCall() {
   molecule *mol = NULL;
-  Vector Axis;
 
-  // obtain axis to rotate to
-  ValueStorage::getInstance().queryCurrentValue(NAME, Axis);
+  // obtain information
+  getParametersfromValueStorage();
 
   for (World::MoleculeSelectionIterator iter = World::getInstance().beginMoleculeSelection(); iter != World::getInstance().endMoleculeSelection(); ++iter) {
@@ -125 +85 @@
     // obtain first column, eigenvector to biggest eigenvalue
     Vector BiggestEigenvector(InertiaTensor.column(Eigenvalues.SmallestComponent()));
-    Vector DesiredAxis(Axis);
+    Vector DesiredAxis(params.Axis);
 
     // Creation Line that is the rotation axis
@@ -132 +92 @@
 
     // determine angle
-    const double alpha = BiggestEigenvector.Angle(Axis);
+    const double alpha = BiggestEigenvector.Angle(params.Axis);
 
     DoLog(0) && (Log() << Verbose(0) << alpha << endl);
@@ -196 +156 @@
   return NAME;
 }
+/** =========== end of function ====================== */