Changeset 77675f

Timestamp:

Dec 29, 2009, 11:57:09 AM (15 years ago)

Author:

Tillmann Crueger <crueger@…>

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:

8f113e

Parents:

0229f9

Message:

Moved flipChosen method from oldmenu to MoleculeListClass

Location:

src

Files:

• menu.cpp (modified) (2 diffs)
• menu.hpp (modified) (1 diff)
• molecule.hpp (modified) (1 diff)
• moleculelist.cpp (modified) (1 diff)

src/menu.cpp

@@ -1224 +1224 @@
 }
 
-void oldmenu::flipChosen(MoleculeListClass *molecules) {
-  int j;
-  Log() << Verbose(0) << "Enter index of molecule: ";
-  cin >> j;
-  for(MoleculeList::iterator ListRunner = molecules->ListOfMolecules.begin(); ListRunner != molecules->ListOfMolecules.end(); ListRunner++)
-    if ((*ListRunner)->IndexNr == j)
-      (*ListRunner)->ActiveFlag = !(*ListRunner)->ActiveFlag;
-}
-
 void oldmenu::perform(MoleculeListClass *molecules, config *configuration, periodentafel *periode, char *ConfigFileName)
 {
@@ -1242 +1233 @@
   new SeperatorItem(main_menu);
 
-  Action *setMoleculeAction = new MethodAction(boost::bind(&oldmenu::flipChosen,this,molecules));
+  Action *setMoleculeAction = new MethodAction(boost::bind(&MoleculeListClass::flipChosen,molecules));
   new ActionMenuItem('a',"set molecule (in)active",main_menu,setMoleculeAction);
 

src/menu.hpp

@@ -32 +32 @@
   void EditMolecules(periodentafel *, MoleculeListClass *);
   void FragmentAtoms(molecule *, config *);
-  void flipChosen(MoleculeListClass*);
   void ManipulateAtoms(periodentafel *, MoleculeListClass *, config *);
   void MeasureAtoms(periodentafel *, molecule *, config *);

src/molecule.hpp

@@ -327 +327 @@
   int CountAllAtoms() const;
 
+  void flipChosen();
+
   // merging of molecules
   bool SimpleMerge(molecule *mol, molecule *srcmol);

src/moleculelist.cpp

@@ -839 +839 @@
 
 
+void MoleculeListClass::flipChosen() {
+  int j;
+  Log() << Verbose(0) << "Enter index of molecule: ";
+  cin >> j;
+  for(MoleculeList::iterator ListRunner = ListOfMolecules.begin(); ListRunner != ListOfMolecules.end(); ListRunner++)
+    if ((*ListRunner)->IndexNr == j)
+      (*ListRunner)->ActiveFlag = !(*ListRunner)->ActiveFlag;
+}
+
+
 /******************************************* Class MoleculeLeafClass ************************************************/