Changeset 1fd675 for src/Actions/MoleculeAction/FillWithMoleculeAction.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/FillWithMoleculeAction.cpp (modified) (4 diffs)

src/Actions/MoleculeAction/FillWithMoleculeAction.cpp

@@ -20 +20 @@
 #include "Helpers/MemDebug.hpp"
 
-#include "Actions/MoleculeAction/FillWithMoleculeAction.hpp"
-#include "Actions/ActionRegistry.hpp"
 #include "atom.hpp"
 #include "bondgraph.hpp"
@@ -36 +34 @@
 using namespace std;
 
-#include "UIElements/UIFactory.hpp"
-#include "UIElements/Dialog.hpp"
-#include "Actions/ValueStorage.hpp"
+#include "Actions/MoleculeAction/FillWithMoleculeAction.hpp"
 
-/****** MoleculeFillWithMoleculeAction *****/
+// and construct the stuff
+#include "FillWithMoleculeAction.def"
+#include "Action_impl_pre.hpp"
+/** =========== define the function ====================== */
+Action::state_ptr MoleculeFillWithMoleculeAction::performCall() {
 
-// memento to remember the state when undoing
+  // obtain information
+  getParametersfromValueStorage();
 
-//class MoleculeFillWithMoleculeState : public ActionState {
-//public:
-//  MoleculeFillWithMoleculeState(molecule* _mol,std::string _lastName) :
-//    mol(_mol),
-//    lastName(_lastName)
-//  {}
-//  molecule* mol;
-//  std::string lastName;
-//};
-
-const char MoleculeFillWithMoleculeAction::NAME[] = "fill-molecule";
-
-MoleculeFillWithMoleculeAction::MoleculeFillWithMoleculeAction() :
-  Action(NAME)
-{}
-
-MoleculeFillWithMoleculeAction::~MoleculeFillWithMoleculeAction()
-{}
-
-void MoleculeFillWithMolecule(std::string &fillername, Vector &distances, Vector &lengths, double MaxDistance, bool DoRotate) {
-  ValueStorage::getInstance().setCurrentValue(MoleculeFillWithMoleculeAction::NAME, fillername);
-  ValueStorage::getInstance().setCurrentValue("distances", distances);
-  ValueStorage::getInstance().setCurrentValue("lengths", lengths);
-  ValueStorage::getInstance().setCurrentValue("DoRotate", MaxDistance);
-  ValueStorage::getInstance().setCurrentValue("MaxDistance", DoRotate);
-  ActionRegistry::getInstance().getActionByName(MoleculeFillWithMoleculeAction::NAME)->call(Action::NonInteractive);
-};
-
-void MoleculeFillWithMoleculeAction::getParametersfromValueStorage()
-{};
-
-Dialog* MoleculeFillWithMoleculeAction::fillDialog(Dialog *dialog) {
-  ASSERT(dialog,"No Dialog given when filling action dialog");
-
-  dialog->queryString(NAME, ValueStorage::getInstance().getDescription(NAME));
-  dialog->queryVector("distances", false, ValueStorage::getInstance().getDescription("distances"));
-  dialog->queryVector("lengths", false, ValueStorage::getInstance().getDescription("lengths"));
-  dialog->queryBoolean("DoRotate", ValueStorage::getInstance().getDescription("DoRotate"));
-  dialog->queryDouble("MaxDistance", ValueStorage::getInstance().getDescription("MaxDistance"));
-
-  return dialog;
-}
-
-Action::state_ptr MoleculeFillWithMoleculeAction::performCall() {
-  string filename;
-  Vector distances;
-  Vector lengths;
-  double MaxDistance = -1.;
-  bool DoRotate = false;
-
-  ValueStorage::getInstance().queryCurrentValue(NAME, filename);
-  ValueStorage::getInstance().queryCurrentValue("distances", distances);
-  ValueStorage::getInstance().queryCurrentValue("lengths", lengths);
-  ValueStorage::getInstance().queryCurrentValue("DoRotate", DoRotate);
-  ValueStorage::getInstance().queryCurrentValue("MaxDistance", MaxDistance);
-
-  DoLog(1) && (Log() << Verbose(1) << "Filling Box with water molecules, lengths(" << lengths[0] << "," << lengths[1] << "," << lengths[2] << "), distances (" << distances[0] << "," << distances[1] << "," << distances[2] << "), MaxDistance " << MaxDistance << ", DoRotate " << DoRotate << "." << endl);
+  DoLog(1) && (Log() << Verbose(1) << "Filling Box with water molecules, lengths(" << params.lengths[0] << "," << params.lengths[1] << "," << params.lengths[2] << "), distances (" << params.distances[0] << "," << params.distances[1] << "," << params.distances[2] << "), MaxDistance " << params.MaxDistance << ", DoRotate " << params.DoRotate << "." << endl);
   // construct water molecule
   molecule *filler = World::getInstance().createMolecule();
-  if (!filler->AddXYZFile(filename)) {
-    DoeLog(0) && (eLog()<< Verbose(0) << "Could not parse filler molecule from " << filename << "." << endl);
+  if (!filler->AddXYZFile(params.fillername)) {
+    DoeLog(0) && (eLog()<< Verbose(0) << "Could not parse filler molecule from " << params.fillername << "." << endl);
   }
-  filler->SetNameFromFilename(filename.c_str());
+  filler->SetNameFromFilename(params.fillername.c_str());
   molecule *Filling = NULL;
 //    atom *first = NULL, *second = NULL, *third = NULL;
@@ -128 +73 @@
   double distance[NDIM];
   for (int i=0;i<NDIM;i++)
-    distance[i] = distances[i];
-  Filling = FillBoxWithMolecule(World::getInstance().getMolecules(), filler, *(World::getInstance().getConfig()), MaxDistance, distance, lengths[0], lengths[1], lengths[2], DoRotate);
+    distance[i] = params.distances[i];
+  Filling = FillBoxWithMolecule(World::getInstance().getMolecules(), filler, *(World::getInstance().getConfig()), params.MaxDistance, distance, params.lengths[0], params.lengths[1], params.lengths[2], params.DoRotate);
   if (Filling != NULL) {
     Filling->ActiveFlag = false;
@@ -169 +114 @@
   return NAME;
 }
+/** =========== end of function ====================== */