Changeset 1fd675 for src/Actions/MoleculeAction/LinearInterpolationofTrajectoriesAction.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/LinearInterpolationofTrajectoriesAction.cpp (modified) (3 diffs)

src/Actions/MoleculeAction/LinearInterpolationofTrajectoriesAction.cpp

@@ -20 +20 @@
 #include "Helpers/MemDebug.hpp"
 
-#include "Actions/MoleculeAction/LinearInterpolationofTrajectoriesAction.hpp"
-#include "Actions/ActionRegistry.hpp"
 #include "atom.hpp"
 #include "defs.hpp"
@@ -35 +33 @@
 using namespace std;
 
-#include "UIElements/UIFactory.hpp"
-#include "UIElements/Dialog.hpp"
-#include "Actions/ValueStorage.hpp"
+#include "Actions/MoleculeAction/LinearInterpolationofTrajectoriesAction.hpp"
 
+// and construct the stuff
+#include "LinearInterpolationofTrajectoriesAction.def"
+#include "Action_impl_pre.hpp"
+/** =========== define the function ====================== */
+Action::state_ptr MoleculeLinearInterpolationofTrajectoriesAction::performCall() {
+  molecule *mol = NULL;
 
-/****** MoleculeLinearInterpolationofTrajectoriesAction *****/
-
-// memento to remember the state when undoing
-
-//class MoleculeLinearInterpolationofTrajectoriesState : public ActionState {
-//public:
-//  MoleculeLinearInterpolationofTrajectoriesState(molecule* _mol,std::string _lastName) :
-//    mol(_mol),
-//    lastName(_lastName)
-//  {}
-//  molecule* mol;
-//  std::string lastName;
-//};
-
-const char MoleculeLinearInterpolationofTrajectoriesAction::NAME[] = "linear-interpolate";
-
-MoleculeLinearInterpolationofTrajectoriesAction::MoleculeLinearInterpolationofTrajectoriesAction() :
-  Action(NAME)
-{}
-
-MoleculeLinearInterpolationofTrajectoriesAction::~MoleculeLinearInterpolationofTrajectoriesAction()
-{}
-
-void MoleculeLinearInterpolationofTrajectories(std::string &filename, int start, int end, bool IdMapping) {
-  ValueStorage::getInstance().setCurrentValue(MoleculeLinearInterpolationofTrajectoriesAction::NAME, filename);
-  ValueStorage::getInstance().setCurrentValue("start-step", start);
-  ValueStorage::getInstance().setCurrentValue("end-step", end);
-  ValueStorage::getInstance().setCurrentValue("id-mapping", IdMapping);
-  ActionRegistry::getInstance().getActionByName(MoleculeLinearInterpolationofTrajectoriesAction::NAME)->call(Action::NonInteractive);
-};
-
-void MoleculeLinearInterpolationofTrajectoriesAction::getParametersfromValueStorage()
-{};
-
-Dialog* MoleculeLinearInterpolationofTrajectoriesAction::fillDialog(Dialog *dialog) {
-  ASSERT(dialog,"No Dialog given when filling action dialog");
-
-  dialog->queryString(NAME, ValueStorage::getInstance().getDescription(NAME));
-  dialog->queryInt("start-step", ValueStorage::getInstance().getDescription("start-step"));
-  dialog->queryInt("end-step", ValueStorage::getInstance().getDescription("end-step"));
-  dialog->queryBoolean("id-mapping", ValueStorage::getInstance().getDescription("id-mapping"));
-
-  return dialog;
-}
-
-Action::state_ptr MoleculeLinearInterpolationofTrajectoriesAction::performCall() {
-  string filename;
-  molecule *mol = NULL;
-  int start = -1;
-  int end = -1;
-  bool IdMapping = true;
-
-  ValueStorage::getInstance().queryCurrentValue(NAME, filename);
-  ValueStorage::getInstance().queryCurrentValue("start-step", start);
-  ValueStorage::getInstance().queryCurrentValue("end-step", end);
-  ValueStorage::getInstance().queryCurrentValue("id-mapping", IdMapping);
+  // obtain information
+  getParametersfromValueStorage();
 
   for (World::MoleculeSelectionIterator iter = World::getInstance().beginMoleculeSelection(); iter != World::getInstance().endMoleculeSelection(); ++iter) {
     mol = iter->second;
-    DoLog(1) && (Log() << Verbose(1) << "Linear interpolation between configuration " << start << " and " << end << "." << endl);
-    if (IdMapping)
+    DoLog(1) && (Log() << Verbose(1) << "Linear interpolation between configuration " << params.start << " and " << params.end << "." << endl);
+    if (params.IdMapping)
       DoLog(1) && (Log() << Verbose(1) << "Using Identity for the permutation map." << endl);
-    if (!mol->LinearInterpolationBetweenConfiguration(start, end, filename, *(World::getInstance().getConfig()), IdMapping))
-      DoLog(2) && (Log() << Verbose(2) << "Could not store " << filename << " files." << endl);
+    if (!mol->LinearInterpolationBetweenConfiguration(params.start, params.end, params.filename, *(World::getInstance().getConfig()), params.IdMapping))
+      DoLog(2) && (Log() << Verbose(2) << "Could not store " << params.filename << " files." << endl);
     else
-      DoLog(2) && (Log() << Verbose(2) << "Steps created and " << filename << " files stored." << endl);
+      DoLog(2) && (Log() << Verbose(2) << "Steps created and " << params.filename << " files stored." << endl);
   }
   return Action::success;
@@ -135 +83 @@
   return NAME;
 }
+/** =========== end of function ====================== */