Changeset 7aa000

Timestamp:

Jan 13, 2010, 11:05:02 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:

29a4cc

Parents:

45f5d6

git-author:

Tillmann Crueger <crueger@…> (01/13/10 10:51:30)

git-committer:

Tillmann Crueger <crueger@…> (01/13/10 11:05:02)

Message:

Added infrastructure to query molecules from MoleculeList

Location:

src/UIElements

Files:

• Dialog.cpp (modified) (4 diffs)
• Dialog.hpp (modified) (3 diffs)
• TextDialog.cpp (modified) (5 diffs)
• TextDialog.hpp (modified) (2 diffs)

src/UIElements/Dialog.cpp

@@ -46 +46 @@
 }
 
+/****************** Query types Infrastructure **************************/
+
+// Base class
 Dialog::Query::Query(string _title) :
     title(_title)
@@ -55 +58 @@
   return title;
 }
+
+// Int Queries
 
 Dialog::IntQuery::IntQuery(string title,int *_target) :
@@ -66 +71 @@
 }
 
+// String Queries
+
 Dialog::StringQuery::StringQuery(string title,string *_target) :
     Query(title), target(_target)
@@ -76 +83 @@
 }
 
+// Molecule Queries
+
+Dialog::MoleculeQuery::MoleculeQuery(string title, molecule **_target, MoleculeListClass *_molecules) :
+    Query(title),
+    target(_target),
+    molecules(_molecules),
+    tmp(0)
+{}
+
+Dialog::MoleculeQuery::~MoleculeQuery() {}
+
+void Dialog::MoleculeQuery::setResult() {
+  *target = tmp;
+}

src/UIElements/Dialog.hpp

@@ -13 +13 @@
 
 class MoleculeListClass;
-class Molecule;
+class molecule;
 
 class Dialog
@@ -23 +23 @@
   virtual void queryInt(const char *, int *)=0;
   virtual void queryString(const char*, std::string *)=0;
- // virtual void queryMolecule(const char*,MoleculeListClass*,Molecule*)=0;
+  virtual void queryMolecule(const char*,molecule**,MoleculeListClass*)=0;
 
   virtual bool display();
@@ -76 +76 @@
   };
 
+  class MoleculeQuery : public Query {
+  public:
+    MoleculeQuery(std::string title, molecule **_target, MoleculeListClass *_molecules);
+    ~MoleculeQuery();
+    virtual bool handle()=0;
+    virtual void setResult();
+  protected:
+    molecule *tmp;
+    MoleculeListClass *molecules;
+  private:
+    molecule **target;
+  };
+
 void registerQuery(Query* query);
 

src/UIElements/TextDialog.cpp

@@ -8 +8 @@
 #include <iostream>
 
-#include "TextDialog.hpp"
+#include "UIElements/TextDialog.hpp"
+
+#include "atom.hpp"
+#include "molecule.hpp"
 #include "log.hpp"
 #include "verbose.hpp"
@@ -23 +26 @@
 }
 
+
 void TextDialog::queryInt(const char* title, int* target){
   registerQuery(new IntTextQuery(title,target));
@@ -31 +35 @@
 }
 
+void TextDialog::queryMolecule(const char* title, molecule **target, MoleculeListClass *molecules) {
+  registerQuery(new MoleculeTextQuery(title,target,molecules));
+}
+
+/************************** Query Infrastructure ************************/
+
 TextDialog::IntTextQuery::IntTextQuery(string title,int *_target) :
     Dialog::IntQuery(title,_target)
@@ -38 +48 @@
 
 bool TextDialog::IntTextQuery::handle() {
-  Log() << Verbose(0) << IntQuery::getTitle();
+  Log() << Verbose(0) << getTitle();
   cin >> tmp;
   return true;
@@ -50 +60 @@
 
 bool TextDialog::StringTextQuery::handle() {
-  Log() << Verbose(0) << StringQuery::getTitle();
+  Log() << Verbose(0) << getTitle();
   cin >> tmp;
   return true;
 }
+
+TextDialog::MoleculeTextQuery::MoleculeTextQuery(string title, molecule **_target, MoleculeListClass *_molecules) :
+    Dialog::MoleculeQuery(title,_target,_molecules)
+{}
+
+TextDialog::MoleculeTextQuery::~MoleculeTextQuery() {}
+
+bool TextDialog::MoleculeTextQuery::handle() {
+  int idxOfMol;
+  Log() << Verbose(0) << getTitle();
+  cin >> idxOfMol;
+  tmp = molecules->ReturnIndex(idxOfMol);
+  while(!tmp && (idxOfMol !=-1)) {
+    Log() << Verbose(0) << "Invalid Molecule Index" << endl;
+    Log() << Verbose(0) << getTitle();
+    cin >> idxOfMol;
+    tmp = molecules->ReturnIndex(idxOfMol);
+  }
+  return (idxOfMol!=-1);
+}

src/UIElements/TextDialog.hpp

@@ -21 +21 @@
   virtual void queryInt(const char *, int *);
   virtual void queryString(const char*, std::string *);
+  virtual void queryMolecule(const char*,molecule**,MoleculeListClass*);
 
 protected:
@@ -37 +38 @@
     virtual bool handle();
   };
+
+  class MoleculeTextQuery : public Dialog::MoleculeQuery {
+  public:
+    MoleculeTextQuery(std::string title, molecule **_target, MoleculeListClass *_molecules);
+    ~MoleculeTextQuery();
+    virtual bool handle();
+  };
 };