Changeset 5ec8e3 for src/UIElements

Timestamp:

Jul 2, 2010, 9:51:01 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:

36166d

Parents:

56fb09 (diff), 7ac4af (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
Use the (diff) links above to see all the changes relative to each parent.

Message:

Merge branch 'VectorRefactoring' into StructureRefactoring

Conflicts:

molecuilder/src/Makefile.am

Location:

src/UIElements

Files:

• CommandLineUI/CommandLineDialog.cpp (modified) (4 diffs)
• CommandLineUI/CommandLineDialog.hpp (modified) (3 diffs)
• Dialog.cpp (modified) (4 diffs)
• Dialog.hpp (modified) (5 diffs)
• QT4/QTDialog.cpp (modified) (6 diffs)
• QT4/QTDialog.hpp (modified) (2 diffs)
• TextUI/TextDialog.cpp (modified) (4 diffs)
• TextUI/TextDialog.hpp (modified) (3 diffs)

src/UIElements/CommandLineUI/CommandLineDialog.cpp

@@ -27 +27 @@
 #include "verbose.hpp"
 #include "World.hpp"
+#include "Box.hpp"
 
 #include "atom.hpp"
@@ -73 +74 @@
 }
 
-void CommandLineDialog::queryVector(const char* title, Vector *target,const double *const cellSize, bool check, string _description) {
-  registerQuery(new VectorCommandLineQuery(title,target,cellSize,check, _description));
-}
-
-void CommandLineDialog::queryBox(const char* title, double ** const cellSize, string _description) {
+void CommandLineDialog::queryVector(const char* title, Vector *target, bool check, string _description) {
+  registerQuery(new VectorCommandLineQuery(title,target,check, _description));
+}
+
+void CommandLineDialog::queryBox(const char* title, Box* cellSize, string _description) {
   registerQuery(new BoxCommandLineQuery(title,cellSize,_description));
 }
@@ -202 +203 @@
 }
 
-CommandLineDialog::VectorCommandLineQuery::VectorCommandLineQuery(string title, Vector *_target, const double *const _cellSize, bool _check, string _description) :
-    Dialog::VectorQuery(title,_target,_cellSize,_check, _description)
+CommandLineDialog::VectorCommandLineQuery::VectorCommandLineQuery(string title, Vector *_target, bool _check, string _description) :
+    Dialog::VectorQuery(title,_target,_check, _description)
 {}
 
@@ -224 +225 @@
 
 
-CommandLineDialog::BoxCommandLineQuery::BoxCommandLineQuery(string title, double ** const _cellSize, string _description) :
+CommandLineDialog::BoxCommandLineQuery::BoxCommandLineQuery(string title, Box* _cellSize, string _description) :
     Dialog::BoxQuery(title,_cellSize, _description)
 {}

src/UIElements/CommandLineUI/CommandLineDialog.hpp

@@ -34 +34 @@
   virtual void queryAtom(const char*,atom**, std::string = "");
   virtual void queryMolecule(const char*,molecule**,std::string = "");
-  virtual void queryVector(const char*,Vector *,const double * const,bool, std::string = "");
-  virtual void queryBox(const char*,double ** const, std::string = "");
+  virtual void queryVector(const char*,Vector *,bool, std::string = "");
+  virtual void queryBox(const char*,Box *, std::string = "");
   virtual void queryElement(const char*, std::vector<element *> *, std::string = "");
 
@@ -91 +91 @@
   class VectorCommandLineQuery : public Dialog::VectorQuery {
   public:
-    VectorCommandLineQuery(std::string title,Vector *_target,const double *const _cellSize,bool _check, std::string _description = "");
+    VectorCommandLineQuery(std::string title,Vector *_target,bool _check, std::string _description = "");
     virtual ~VectorCommandLineQuery();
     virtual bool handle();
@@ -98 +98 @@
   class BoxCommandLineQuery : public Dialog::BoxQuery {
   public:
-    BoxCommandLineQuery(std::string title,double ** const _cellSize, std::string _description = "");
+    BoxCommandLineQuery(std::string title,Box* _cellSize, std::string _description = "");
     virtual ~BoxCommandLineQuery();
     virtual bool handle();

src/UIElements/Dialog.cpp

@@ -14 +14 @@
 #include "molecule.hpp"
 #include "vector.hpp"
+#include "Matrix.hpp"
+#include "Box.hpp"
 
 using namespace std;
@@ -173 +175 @@
 // Vector Queries
 
-Dialog::VectorQuery::VectorQuery(std::string title,Vector *_target,const double *const _cellSize,bool _check, std::string _description) :
+Dialog::VectorQuery::VectorQuery(std::string title,Vector *_target,bool _check, std::string _description) :
   Query(title, _description),
-  cellSize(_cellSize),
   check(_check),
   target(_target)
@@ -193 +194 @@
 // Box Queries
 
-Dialog::BoxQuery::BoxQuery(std::string title, double ** const _cellSize, std::string _description) :
+Dialog::BoxQuery::BoxQuery(std::string title, Box* _cellSize, std::string _description) :
   Query(title, _description),
   target(_cellSize)
@@ -206 +207 @@
 
 void Dialog::BoxQuery::setResult() {
-  for (int i=0;i<6;i++) {
-    (*target)[i] = tmp[i];
-  }
+  (*target)= ReturnFullMatrixforSymmetric(tmp);
 }
 

src/UIElements/Dialog.hpp

@@ -14 +14 @@
 
 class atom;
+class Box;
 class element;
 class molecule;
@@ -42 +43 @@
   virtual void queryAtom(const char*,atom**,std::string = "")=0;
   virtual void queryMolecule(const char*,molecule**, std::string = "")=0;
-  virtual void queryVector(const char*,Vector *,const double *const,bool, std::string = "")=0;
-  virtual void queryBox(const char*,double ** const, std::string = "")=0;
+  virtual void queryVector(const char*,Vector *,bool, std::string = "")=0;
+  virtual void queryBox(const char*,Box*, std::string = "")=0;
   virtual void queryElement(const char*, std::vector<element *> *, std::string = "")=0;
 
@@ -162 +163 @@
   class VectorQuery : public Query {
   public:
-      VectorQuery(std::string title,Vector *_target,const double *const _cellSize,bool _check, std::string _description = "");
+      VectorQuery(std::string title,Vector *_target,bool _check, std::string _description = "");
       virtual ~VectorQuery();
       virtual bool handle()=0;
@@ -168 +169 @@
     protected:
       Vector *tmp;
-      const double *const cellSize;
       bool check;
     private:
@@ -176 +176 @@
   class BoxQuery : public Query {
   public:
-      BoxQuery(std::string title,double ** const _cellSize, std::string _description = "");
+      BoxQuery(std::string title,Box *_cellSize, std::string _description = "");
       virtual ~BoxQuery();
       virtual bool handle()=0;
       virtual void setResult();
     protected:
-      double *tmp;
+      double* tmp;
     private:
-      double **target;
+      Box* target;
   };
 

src/UIElements/QT4/QTDialog.cpp

@@ -29 +29 @@
 #include "molecule.hpp"
 #include "Descriptors/MoleculeIdDescriptor.hpp"
+#include "Matrix.hpp"
+#include "Box.hpp"
 
 
@@ -93 +95 @@
 }
 
-void QTDialog::queryBox(char const*, double**, string){
+void QTDialog::queryBox(char const*, Box*, string){
   // TODO
   ASSERT(false, "Not implemented yet");
@@ -118 +120 @@
 }
 
-void QTDialog::queryVector(const char* title, Vector *target,const double *const cellSize, bool check,string) {
-  registerQuery(new VectorQTQuery(title,target,cellSize,check,inputLayout,this));
+void QTDialog::queryVector(const char* title, Vector *target, bool check,string) {
+  registerQuery(new VectorQTQuery(title,target,check,inputLayout,this));
 }
 
@@ -248 +250 @@
 }
 
-QTDialog::VectorQTQuery::VectorQTQuery(std::string title, Vector *_target, const double *const _cellSize, bool _check,QBoxLayout *_parent,QTDialog *_dialog) :
-    Dialog::VectorQuery(title,_target,_cellSize,_check),
-    parent(_parent)
-{
-  // About the j: I don't know why it was done this way, but it was used this way in Vector::AskPosition, so I reused it
-  int j = -1;
+QTDialog::VectorQTQuery::VectorQTQuery(std::string title, Vector *_target, bool _check,QBoxLayout *_parent,QTDialog *_dialog) :
+    Dialog::VectorQuery(title,_target,_check),
+    parent(_parent)
+{
+  const Matrix& M = World::getInstance().getDomain().getM();
   const char *coords[3] = {"x:","y:","z:"};
   mainLayout= new QHBoxLayout();
@@ -261 +262 @@
   mainLayout->addLayout(subLayout);
   for(int i=0; i<3; i++) {
-    j+=i+1;
     coordLayout[i] = new QHBoxLayout();
     subLayout->addLayout(coordLayout[i]);
@@ -267 +267 @@
     coordLayout[i]->addWidget(coordLabel[i]);
     coordInput[i] = new QDoubleSpinBox();
-    coordInput[i]->setRange(0,cellSize[j]);
+    coordInput[i]->setRange(0,M.at(i,i));
     coordInput[i]->setDecimals(3);
     coordLayout[i]->addWidget(coordInput[i]);

src/UIElements/QT4/QTDialog.hpp

@@ -42 +42 @@
   virtual void queryAtom(const char*,atom**,std::string = "");
   virtual void queryMolecule(const char*,molecule**,std::string = "");
-  virtual void queryVector(const char*,Vector *,const double *const,bool,std::string = "");
-  virtual void queryBox(const char*,double ** const, std::string = "");
+  virtual void queryVector(const char*,Vector *,bool,std::string = "");
+  virtual void queryBox(const char*,Box*, std::string = "");
   virtual void queryElement(const char*,std::vector<element *> *_target,std::string = "");
 
@@ -109 +109 @@
     class VectorQTQuery : public Dialog::VectorQuery {
     public:
-      VectorQTQuery(std::string title,Vector *_target,const double *const _cellSize,bool _check,QBoxLayout *,QTDialog *);
+      VectorQTQuery(std::string title,Vector *_target,bool _check,QBoxLayout *,QTDialog *);
       virtual ~VectorQTQuery();
       virtual bool handle();

src/UIElements/TextUI/TextDialog.cpp

@@ -25 +25 @@
 #include "molecule.hpp"
 #include "vector.hpp"
+#include "Matrix.hpp"
+#include "Box.hpp"
 
 using namespace std;
@@ -66 +68 @@
 }
 
-void TextDialog::queryVector(const char* title, Vector *target,const double *const cellSize, bool check, string description) {
-  registerQuery(new VectorTextQuery(title,target,cellSize,check,description));
-}
-
-void TextDialog::queryBox(const char* title,double ** const cellSize, string description) {
+void TextDialog::queryVector(const char* title, Vector *target, bool check, string description) {
+  registerQuery(new VectorTextQuery(title,target,check,description));
+}
+
+void TextDialog::queryBox(const char* title,Box* cellSize, string description) {
   registerQuery(new BoxTextQuery(title,cellSize,description));
 }
@@ -243 +245 @@
 }
 
-TextDialog::VectorTextQuery::VectorTextQuery(std::string title, Vector *_target, const double *const _cellSize, bool _check, std::string _description) :
-    Dialog::VectorQuery(title,_target,_cellSize,_check,_description)
+TextDialog::VectorTextQuery::VectorTextQuery(std::string title, Vector *_target, bool _check, std::string _description) :
+    Dialog::VectorQuery(title,_target,_check,_description)
 {}
 
@@ -253 +255 @@
   Log() << Verbose(0) << getTitle();
 
+  const Matrix &M = World::getInstance().getDomain().getM();
   char coords[3] = {'x','y','z'};
-  int j = -1;
   for (int i=0;i<3;i++) {
-    j += i+1;
     do {
-      Log() << Verbose(0) << coords[i] << "[0.." << cellSize[j] << "]: ";
+      Log() << Verbose(0) << coords[i] << "[0.." << M.at(i,i) << "]: ";
       cin >> (*tmp)[i];
-    } while ((((*tmp)[i] < 0) || ((*tmp)[i] >= cellSize[j])) && (check));
+    } while ((((*tmp)[i] < 0) || ((*tmp)[i] >= M.at(i,i))) && (check));
   }
   return true;
 }
 
-TextDialog::BoxTextQuery::BoxTextQuery(std::string title, double ** const _cellSize, std::string _description) :
+TextDialog::BoxTextQuery::BoxTextQuery(std::string title, Box* _cellSize, std::string _description) :
     Dialog::BoxQuery(title,_cellSize,_description)
 {}

src/UIElements/TextUI/TextDialog.hpp

@@ -31 +31 @@
   virtual void queryAtom(const char*,atom**,std::string = "");
   virtual void queryMolecule(const char*,molecule**,std::string = "");
-  virtual void queryVector(const char*,Vector *,const double * const,bool, std::string = "");
-  virtual void queryBox(const char*,double ** const, std::string = "");
+  virtual void queryVector(const char*,Vector *,bool, std::string = "");
+  virtual void queryBox(const char*,Box*, std::string = "");
   virtual void queryElement(const char*, std::vector<element *> *, std::string = "");
 
@@ -88 +88 @@
   class VectorTextQuery : public Dialog::VectorQuery {
   public:
-    VectorTextQuery(std::string title,Vector *_target,const double *const _cellSize,bool _check, std::string _description = NULL);
+    VectorTextQuery(std::string title,Vector *_target,bool _check, std::string _description = NULL);
     virtual ~VectorTextQuery();
     virtual bool handle();
@@ -95 +95 @@
   class BoxTextQuery : public Dialog::BoxQuery {
   public:
-    BoxTextQuery(std::string title,double ** const _cellSize, std::string _description = NULL);
+    BoxTextQuery(std::string title,Box* _cellSize, std::string _description = NULL);
     virtual ~BoxTextQuery();
     virtual bool handle();