Changeset 6adb96

Timestamp:

Jan 21, 2010, 2:45:25 PM (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:

90082e

Parents:

57ee0d

Message:

Added possibility for views to catch name changes of molecules

Location:

src

Files:

• Actions/small_actions.cpp (modified) (1 diff)
• UIElements/QT4/QTDialog.cpp (modified) (1 diff)
• Views/QT4/QTMoleculesView.cpp (modified) (3 diffs)
• molecule.cpp (modified) (1 diff)
• molecule.hpp (modified) (3 diffs)
• moleculelist.cpp (modified) (1 diff)

src/Actions/small_actions.cpp

@@ -32 +32 @@
   dialog->queryString("Enter name: ",&filename);
   if(dialog->display()) {
-    strcpy(mol->name, filename.c_str());
+    mol->setName(filename);
   }
 

src/UIElements/QT4/QTDialog.cpp

@@ -154 +154 @@
       iter++) {
     stringstream sstr;
-    sstr << (*iter)->IndexNr << "\t" << (*iter)->name;
+    sstr << (*iter)->IndexNr << "\t" << (*iter)->getName();
     inputBox->addItem(QString(sstr.str().c_str()),QVariant((*iter)->IndexNr));
   }

src/Views/QT4/QTMoleculesView.cpp

@@ -59 +59 @@
     indexWidget->setText(QString(idxsstr.str().c_str()));
     setVerticalHeaderItem(i,indexWidget);
-    const char *name = (*iter)->name;
+    const string name = (*iter)->getName();
     QTableWidgetItem *nameWidget = new QTableWidgetItem();
-    nameWidget->setText(QString(name));
+    nameWidget->setText(QString(name.c_str()));
     setItem(i,NAME,nameWidget);
     const int atomCount = (*iter)->AtomCount;
@@ -68 +68 @@
     countsstr << atomCount;
     countWidget->setText(QString(countsstr.str().c_str()));
+    countWidget->setFlags(Qt::ItemIsEnabled);
     setItem(i,ATOMS,countWidget);
     const Vector center = (*iter)->Center;
@@ -75 +76 @@
     centerWidget->setText(QString(centersstr.str().c_str()));
     setItem(i,CENTER,centerWidget);
+    centerWidget->setFlags(Qt::ItemIsEnabled);
   }
 }

src/molecule.cpp

@@ -59 +59 @@
   delete(start);
 };
+
+
+// getter and setter
+const std::string molecule::getName(){
+  return std::string(name);
+}
+
+void molecule::setName(const std::string _name){
+  START_OBSERVER;
+  strncpy(name,_name.c_str(),MAXSTRINGSIZE);
+  FINISH_OBSERVER;
+}
 
 

src/molecule.hpp

@@ -26 +26 @@
 #include <list>
 #include <vector>
+
+#include <string>
 
 #include "graph.hpp"
@@ -81 +83 @@
  * Class incorporates number of types
  */
-class molecule : public PointCloud {
+class molecule : public PointCloud , public Observable {
   public:
     double cell_size[6];//!< cell size
@@ -100 +102 @@
     bool ActiveFlag;    //!< in a MoleculeListClass used to discern active from inactive molecules
     Vector Center;      //!< Center of molecule in a global box
+    int IndexNr;        //!< index of molecule in a MoleculeListClass
     char name[MAXSTRINGSIZE];         //!< arbitrary name
-    int IndexNr;        //!< index of molecule in a MoleculeListClass
-
+
+public:
   molecule(const periodentafel * const teil);
   virtual ~molecule();
+
+  //getter and setter
+  const std::string getName();
+  void setName(const std::string);
 
   // re-definition of virtual functions from PointCloud

src/moleculelist.cpp

@@ -48 +48 @@
 void MoleculeListClass::insert(molecule *mol)
 {
+  START_OBSERVER;
   mol->IndexNr = MaxIndex++;
   ListOfMolecules.push_back(mol);
+  mol->signOn(this);
+  FINISH_OBSERVER;
 };