Changeset 2ededc2

Timestamp:

Jan 28, 2010, 1:54:35 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:

63c1f6, b8d1aeb

Parents:

04b6f9

git-author:

Tillmann Crueger <crueger@…> (01/28/10 13:02:49)

git-committer:

Tillmann Crueger <crueger@…> (01/28/10 13:54:35)

Message:

Added possibility to query doubles and vectors using dialogs.

Location:

src

Files:

• UIElements/Dialog.cpp (modified) (3 diffs)
• UIElements/Dialog.hpp (modified) (5 diffs)
• UIElements/TextDialog.cpp (modified) (4 diffs)
• UIElements/TextDialog.hpp (modified) (3 diffs)
• vector.cpp (modified) (3 diffs)
• vector.hpp (modified) (1 diff)

src/UIElements/Dialog.cpp

@@ -9 +9 @@
 
 #include "UIElements/Dialog.hpp"
+
+#include "vector.hpp"
 
 using namespace std;
@@ -83 +85 @@
 }
 
+// Double Queries
+
+Dialog::DoubleQuery::DoubleQuery(string title,double *_target) :
+    Query(title), target(_target)
+{}
+
+Dialog::DoubleQuery::~DoubleQuery() {};
+
+void Dialog::DoubleQuery::setResult() {
+  *target = tmp;
+}
+
+
 // Molecule Queries
 
@@ -97 +112 @@
   *target = tmp;
 }
+
+// Vector Queries
+
+Dialog::VectorQuery::VectorQuery(std::string title,Vector *_target,const double *const _cellSize,bool _check) :
+  Query(title), target(_target), cellSize(_cellSize), check(_check)
+{
+tmp = new Vector();
+}
+
+Dialog::VectorQuery::~VectorQuery()
+{
+  delete tmp;
+}
+
+void Dialog::VectorQuery::setResult() {
+  *target = *tmp;
+}

src/UIElements/Dialog.hpp

@@ -14 +14 @@
 class MoleculeListClass;
 class molecule;
+class Vector;
 
 class Dialog
@@ -22 +23 @@
 
   virtual void queryInt(const char *, int *)=0;
+  virtual void queryDouble(const char*,double *)=0;
   virtual void queryString(const char*, std::string *)=0;
   virtual void queryMolecule(const char*,molecule**,MoleculeListClass*)=0;
+  virtual void queryVector(const char*,Vector *,const double *const,bool)=0;
 
   virtual bool display();
@@ -64 +67 @@
   };
 
+  class DoubleQuery : public Query {
+  public:
+    DoubleQuery(std::string title,double *_target);
+    ~DoubleQuery();
+    virtual bool handle()=0;
+    virtual void setResult();
+  protected:
+    double tmp;
+  private:
+    double *target;
+  };
+
   class StringQuery : public Query {
   public:
@@ -75 +90 @@
     std::string *target;
   };
+
 
   class MoleculeQuery : public Query {
@@ -89 +105 @@
   };
 
+  class VectorQuery : public Query {
+  public:
+      VectorQuery(std::string title,Vector *_target,const double *const _cellSize,bool _check);
+      ~VectorQuery();
+      virtual bool handle()=0;
+      virtual void setResult();
+    protected:
+      Vector *tmp;
+      const double *const cellSize;
+      bool check;
+    private:
+      Vector *target;
+  };
+
 void registerQuery(Query* query);
 

src/UIElements/TextDialog.cpp

@@ -31 +31 @@
 }
 
+void TextDialog::queryDouble(const char* title, double* target){
+  registerQuery(new DoubleTextQuery(title,target));
+}
+
 void TextDialog::queryString(const char* title, string* target){
   registerQuery(new StringTextQuery(title,target));
@@ -37 +41 @@
 void TextDialog::queryMolecule(const char* title, molecule **target, MoleculeListClass *molecules) {
   registerQuery(new MoleculeTextQuery(title,target,molecules));
+}
+
+void TextDialog::queryVector(const char* title, Vector *target,const double *const cellSize, bool check) {
+  registerQuery(new VectorTextQuery(title,target,cellSize,check));
 }
 
@@ -65 +73 @@
 }
 
+TextDialog::DoubleTextQuery::DoubleTextQuery(string title,double *_target) :
+    Dialog::DoubleQuery(title,_target)
+{}
+
+TextDialog::DoubleTextQuery::~DoubleTextQuery() {}
+
+bool TextDialog::DoubleTextQuery::handle() {
+  Log() << Verbose(0) << getTitle();
+  cin >> tmp;
+  return true;
+}
+
 TextDialog::MoleculeTextQuery::MoleculeTextQuery(string title, molecule **_target, MoleculeListClass *_molecules) :
     Dialog::MoleculeQuery(title,_target,_molecules)
@@ -84 +104 @@
   return (idxOfMol!=-1);
 }
+
+TextDialog::VectorTextQuery::VectorTextQuery(std::string title, Vector *_target, const double *const _cellSize, bool _check) :
+    Dialog::VectorQuery(title,_target,_cellSize,_check)
+{}
+
+TextDialog::VectorTextQuery::~VectorTextQuery()
+{}
+
+bool TextDialog::VectorTextQuery::handle() {
+ tmp->AskPosition(cellSize,check);
+}

src/UIElements/TextDialog.hpp

@@ -21 +21 @@
   virtual void queryInt(const char *, int *);
   virtual void queryString(const char*, std::string *);
+  virtual void queryDouble(const char*, double*);
   virtual void queryMolecule(const char*,molecule**,MoleculeListClass*);
+  virtual void queryVector(const char*,Vector *,const double * const,bool);
 
 protected:
@@ -29 +31 @@
     IntTextQuery(std::string title, int *_target);
     ~IntTextQuery();
+    virtual bool handle();
+  };
+
+  class DoubleTextQuery : public Dialog::DoubleQuery {
+  public:
+    DoubleTextQuery(std::string title, double *_target);
+    ~DoubleTextQuery();
     virtual bool handle();
   };
@@ -45 +54 @@
     virtual bool handle();
   };
+
+  class VectorTextQuery : public Dialog::VectorQuery {
+  public:
+    VectorTextQuery(std::string title,Vector *_target,const double *const _cellSize,bool _check);
+    ~VectorTextQuery();
+    virtual bool handle();
+  };
 };
 

src/vector.cpp

@@ -663 +663 @@
 };
 
+Vector& Vector::operator=(const Vector& src) {
+  CopyVector(src);
+  return *this;
+}
+
 /** Prints a 3dim vector.
  * prints no end of line.
@@ -1076 +1081 @@
 void Vector::CopyVector(const Vector * const y)
 {
-  for (int i=NDIM;i--;)
-    this->x[i] = y->x[i];
+  // check for self assignment
+  if(y!=this){
+    for (int i=NDIM;i--;)
+      this->x[i] = y->x[i];
+  }
 }
 
@@ -1085 +1093 @@
 void Vector::CopyVector(const Vector &y)
 {
-  for (int i=NDIM;i--;)
-    this->x[i] = y.x[i];
+  // check for self assignment
+  if(&y!=this) {
+    for (int i=NDIM;i--;)
+      this->x[i] = y.x[i];
+  }
 }
 

src/vector.hpp

@@ -79 +79 @@
   bool IsInParallelepiped(const Vector &offset, const double * const parallelepiped) const;
   void WrapPeriodically(const double * const M, const double * const Minv);
+
+  Vector& operator=(const Vector &src);
+
 };