Changeset 97ebf8 for src/UIElements


Ignore:
Timestamp:
May 15, 2010, 5:56:57 PM (15 years ago)
Author:
Frederik Heber <heber@…>
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:
99fcaf, f941b1
Parents:
498c519
git-author:
Frederik Heber <heber@…> (05/14/10 20:14:27)
git-committer:
Frederik Heber <heber@…> (05/15/10 17:56:57)
Message:

Added all commands defined in ParseCommandLineOptions() as Actions.

  • Actions are not yet used, except verbose, version and help.
  • Files are present and included in Makefile.am
  • not unit tests written so far
  • no action has been tested so far (except for MapOfActions)
  • structure introduced to to transition from ParseCommandLineOptions to actions.
  • program name and config file are fixed arguments.

Signed-off-by: Frederik Heber <heber@…>

Location:
src/UIElements
Files:
9 edited

Legend:

Unmodified
Added
Removed

  • src/UIElements/CommandLineDialog.cpp

    r498c519 r97ebf8  
    1010#include <iostream>
    1111
     12#include <Descriptors/AtomDescriptor.hpp>
     13#include <Descriptors/AtomIdDescriptor.hpp>
    1214#include <Descriptors/MoleculeDescriptor.hpp>
    1315#include <Descriptors/MoleculeIdDescriptor.hpp>
    1416#include "UIElements/CommandLineDialog.hpp"
    1517
     18#include "element.hpp"
    1619#include "periodentafel.hpp"
    17 #include "atom.hpp"
    1820#include "CommandLineParser.hpp"
    1921#include "defs.hpp"
    20 #include "molecule.hpp"
    2122#include "log.hpp"
     23#include "periodentafel.hpp"
    2224#include "verbose.hpp"
    2325#include "World.hpp"
    2426
     27#include "atom.hpp"
     28#include "element.hpp"
     29#include "molecule.hpp"
     30#include "vector.hpp"
     31
    2532using namespace std;
    2633
    … …  
    4350}
    4451
     52void CommandLineDialog::queryBoolean(const char* title, bool* target, string _description){
     53  registerQuery(new BooleanCommandLineQuery(title,target, _description));
     54}
     55
    4556void CommandLineDialog::queryDouble(const char* title, double* target, string _description){
    4657  registerQuery(new DoubleCommandLineQuery(title,target, _description));
    … …  
    5162}
    5263
    53 void CommandLineDialog::queryMolecule(const char* title, molecule **target, MoleculeListClass *molecules, string _description) {
    54   registerQuery(new MoleculeCommandLineQuery(title,target,molecules, _description));
     64void CommandLineDialog::queryAtom(const char* title, atom **target, string _description) {
     65  registerQuery(new AtomCommandLineQuery(title,target, _description));
     66}
     67
     68void CommandLineDialog::queryMolecule(const char* title, molecule **target, string _description) {
     69  registerQuery(new MoleculeCommandLineQuery(title,target, _description));
    5570}
    5671
    5772void CommandLineDialog::queryVector(const char* title, Vector *target,const double *const cellSize, bool check, string _description) {
    5873  registerQuery(new VectorCommandLineQuery(title,target,cellSize,check, _description));
     74}
     75
     76void CommandLineDialog::queryBox(const char* title, double ** const cellSize, string _description) {
     77  registerQuery(new BoxCommandLineQuery(title,cellSize,_description));
    5978}
    6079
    … …  
    90109}
    91110
     111CommandLineDialog::BooleanCommandLineQuery::BooleanCommandLineQuery(string title,bool *_target, string _description) :
     112    Dialog::BooleanQuery(title,_target, _description)
     113{}
     114
     115CommandLineDialog::BooleanCommandLineQuery::~BooleanCommandLineQuery() {}
     116
     117bool CommandLineDialog::BooleanCommandLineQuery::handle() {
     118  bool badInput = false;
     119  char input = ' ';
     120  do{
     121    badInput = false;
     122    Log() << Verbose(0) << getTitle();
     123    cin >> input;
     124    if ((input == 'y' ) || (input == 'Y')) {
     125      tmp = true;
     126    } else if ((input == 'n' ) || (input == 'N')) {
     127      tmp = false;
     128    } else {
     129      badInput=true;
     130      cin.clear();
     131      cin.ignore(std::numeric_limits<streamsize>::max(),'\n');
     132      Log() << Verbose(0) << "Input was not of [yYnN]!" << endl;
     133    }
     134  } while(badInput);
     135  // clear the input buffer of anything still in the line
     136  cin.ignore(std::numeric_limits<streamsize>::max(),'\n');
     137  return true;
     138}
     139
    92140CommandLineDialog::StringCommandLineQuery::StringCommandLineQuery(string title,string *_target, string _description) :
    93141    Dialog::StringQuery(title,_target, _description)
    … …  
    118166}
    119167
    120 CommandLineDialog::MoleculeCommandLineQuery::MoleculeCommandLineQuery(string title, molecule **_target, MoleculeListClass *_molecules, string _description) :
    121     Dialog::MoleculeQuery(title,_target,_molecules, _description)
     168CommandLineDialog::AtomCommandLineQuery::AtomCommandLineQuery(string title, atom **_target, string _description) :
     169    Dialog::AtomQuery(title,_target, _description)
     170{}
     171
     172CommandLineDialog::AtomCommandLineQuery::~AtomCommandLineQuery() {}
     173
     174bool CommandLineDialog::AtomCommandLineQuery::handle() {
     175  int IdxOfAtom = -1;
     176  if (CommandLineParser::getInstance().vm.count(getTitle())) {
     177    IdxOfAtom = CommandLineParser::getInstance().vm[getTitle()].as<int>();
     178    tmp = World::getInstance().getAtom(AtomById(IdxOfAtom));
     179    return true;
     180  } else
     181    return false;
     182}
     183
     184CommandLineDialog::MoleculeCommandLineQuery::MoleculeCommandLineQuery(string title, molecule **_target, string _description) :
     185    Dialog::MoleculeQuery(title,_target, _description)
    122186{}
    123187
    … …  
    146210    temp = CommandLineParser::getInstance().vm[getTitle()].as<vector<double> >();
    147211    assert((temp.size() == 3) && "Vector from command line does not have three components.");
    148     tmp = new Vector;
    149212    for (int i=0;i<NDIM;i++)
    150213      tmp->at(i) = temp[i];
    … …  
    155218
    156219
     220CommandLineDialog::BoxCommandLineQuery::BoxCommandLineQuery(string title, double ** const _cellSize, string _description) :
     221    Dialog::BoxQuery(title,_cellSize, _description)
     222{}
     223
     224CommandLineDialog::BoxCommandLineQuery::~BoxCommandLineQuery()
     225{}
     226
     227bool CommandLineDialog::BoxCommandLineQuery::handle() {
     228  vector<double> temp;
     229  if (CommandLineParser::getInstance().vm.count(getTitle())) {
     230    temp = CommandLineParser::getInstance().vm[getTitle()].as<vector<double> >();
     231    assert((temp.size() == 6) && "Symmetric box matrix from command line does not have six components.");
     232    for (int i=0;i<6;i++)
     233      tmp[i] = temp[i];
     234    return true;
     235  } else
     236    return false;
     237}
     238
    157239CommandLineDialog::ElementCommandLineQuery::ElementCommandLineQuery(string title, const element **target, string _description) :
    158240    Dialog::ElementQuery(title,target, _description)
    … …  
    163245
    164246bool CommandLineDialog::ElementCommandLineQuery::handle() {
    165   int Z = -1;
    166   if (CommandLineParser::getInstance().vm.count(getTitle())) {
    167     Z = CommandLineParser::getInstance().vm[getTitle()].as<int>();
     247  // TODO: vector of ints and removing first is not correctly implemented yet. How to remove from a vector?
     248  int Z;
     249  if (CommandLineParser::getInstance().vm.count(getTitle())) {
     250    vector<int> AllElements = CommandLineParser::getInstance().vm[getTitle()].as< vector<int> >();
     251    vector<int>::iterator ElementRunner = AllElements.begin();
     252    Z = *ElementRunner;
     253    // TODO: So far, this does not really erase the element in the parsed list.
     254    AllElements.erase(ElementRunner);
    168255    tmp = World::getInstance().getPeriode()->FindElement(Z);
    169256    return true;

  • src/UIElements/CommandLineDialog.hpp

    r498c519 r97ebf8  
    1010
    1111#include <string>
     12
     13class atom;
     14class element;
     15class molecule;
     16class Vector;
    1217
    1318#include "UIElements/Dialog.hpp"
    … …  
    2429  virtual void queryEmpty(const char *, std::string = "");
    2530  virtual void queryInt(const char *, int *, std::string = "");
     31  virtual void queryBoolean(const char *, bool *, std::string = "");
    2632  virtual void queryString(const char*, std::string *, std::string = "");
    2733  virtual void queryDouble(const char*, double*, std::string = "");
    28   virtual void queryMolecule(const char*,molecule**,MoleculeListClass*, std::string = "");
     34  virtual void queryAtom(const char*,atom**, std::string = "");
     35  virtual void queryMolecule(const char*,molecule**,std::string = "");
    2936  virtual void queryVector(const char*,Vector *,const double * const,bool, std::string = "");
     37  virtual void queryBox(const char*,double ** const, std::string = "");
    3038  virtual void queryElement(const char*,const element **, std::string = "");
    3139
    … …  
    4654  };
    4755
     56  class BooleanCommandLineQuery : public Dialog::BooleanQuery {
     57  public:
     58    BooleanCommandLineQuery(std::string title, bool *_target, std::string _description = "");
     59    virtual ~BooleanCommandLineQuery();
     60    virtual bool handle();
     61  };
     62
    4863  class DoubleCommandLineQuery : public Dialog::DoubleQuery {
    4964  public:
    … …  
    6075  };
    6176
     77  class AtomCommandLineQuery : public Dialog::AtomQuery {
     78  public:
     79    AtomCommandLineQuery(std::string title, atom **_target, std::string _description = "");
     80    virtual ~AtomCommandLineQuery();
     81    virtual bool handle();
     82  };
     83
    6284  class MoleculeCommandLineQuery : public Dialog::MoleculeQuery {
    6385  public:
    64     MoleculeCommandLineQuery(std::string title, molecule **_target, MoleculeListClass *_molecules, std::string _description = "");
     86    MoleculeCommandLineQuery(std::string title, molecule **_target, std::string _description = "");
    6587    virtual ~MoleculeCommandLineQuery();
    6688    virtual bool handle();
    … …  
    7193    VectorCommandLineQuery(std::string title,Vector *_target,const double *const _cellSize,bool _check, std::string _description = "");
    7294    virtual ~VectorCommandLineQuery();
     95    virtual bool handle();
     96  };
     97
     98  class BoxCommandLineQuery : public Dialog::BoxQuery {
     99  public:
     100    BoxCommandLineQuery(std::string title,double ** const _cellSize, std::string _description = "");
     101    virtual ~BoxCommandLineQuery();
    73102    virtual bool handle();
    74103  };

  • src/UIElements/CommandLineWindow.cpp

    r498c519 r97ebf8  
    1212
    1313#include "Actions/ActionRegistry.hpp"
     14#include "Actions/AnalysisAction/PairCorrelationAction.hpp"
     15#include "Actions/AnalysisAction/PairCorrelationToPointAction.hpp"
     16#include "Actions/AnalysisAction/PairCorrelationToSurfaceAction.hpp"
     17#include "Actions/AtomAction/AddAction.hpp"
     18#include "Actions/AtomAction/ChangeElementAction.hpp"
     19#include "Actions/AtomAction/RemoveAction.hpp"
     20#include "Actions/CmdAction/BondLengthTableAction.hpp"
     21#include "Actions/CmdAction/ElementDbAction.hpp"
     22#include "Actions/CmdAction/FastParsingAction.hpp"
    1423#include "Actions/CmdAction/HelpAction.hpp"
     24#include "Actions/CmdAction/VerboseAction.hpp"
    1525#include "Actions/CmdAction/VersionAction.hpp"
     26#include "Actions/FragmentationAction/DepthFirstSearchAction.hpp"
     27#include "Actions/FragmentationAction/SubgraphDissectionAction.hpp"
     28#include "Actions/MoleculeAction/BondFileAction.hpp"
     29#include "Actions/MoleculeAction/ChangeNameAction.hpp"
     30#include "Actions/MoleculeAction/FillWithMoleculeAction.hpp"
     31#include "Actions/MoleculeAction/LinearInterpolationofTrajectoriesAction.hpp"
     32#include "Actions/MoleculeAction/SaveAdjacencyAction.hpp"
     33#include "Actions/MoleculeAction/SaveBondsAction.hpp"
     34#include "Actions/MoleculeAction/SaveTemperatureAction.hpp"
     35#include "Actions/MoleculeAction/VerletIntegrationAction.hpp"
    1636#include "Actions/ParserAction/LoadXyzAction.hpp"
    1737#include "Actions/ParserAction/SaveXyzAction.hpp"
     38#include "Actions/TesselationAction/ConvexEnvelopeAction.hpp"
     39#include "Actions/TesselationAction/NonConvexEnvelopeAction.hpp"
     40#include "Actions/WorldAction/AddEmptyBoundaryAction.hpp"
     41#include "Actions/WorldAction/BoundInBoxAction.hpp"
     42#include "Actions/WorldAction/CenterInBoxAction.hpp"
     43#include "Actions/WorldAction/CenterOnEdgeAction.hpp"
     44#include "Actions/WorldAction/ChangeBoxAction.hpp"
     45#include "Actions/WorldAction/RemoveSphereOfAtomsAction.hpp"
     46#include "Actions/WorldAction/RepeatBoxAction.hpp"
     47#include "Actions/WorldAction/ScaleBoxAction.hpp"
     48#include "Actions/WorldAction/SetDefaultNameAction.hpp"
     49#include "Actions/WorldAction/SetGaussianBasisAction.hpp"
    1850#include "CommandLineParser.hpp"
    1951
    … …  
    2658{
    2759  // create and register all command line callable actions
     60  populateAnalysisActions();
    2861  populateAtomActions();
    2962  populateCmdActions();
    … …  
    3265  populateParserActions();
    3366  populateTesselationActions();
     67  populateWorldActions();
    3468
    3569  // Add status indicators etc...
    … …  
    3973CommandLineWindow::~CommandLineWindow()
    4074{
     75  // go through all possible actions
     76  for(std::map<const std::string,Action*>::iterator ActionRunner = ActionRegistry::getInstance().getBeginIter(); ActionRegistry::getInstance().getBeginIter() != ActionRegistry::getInstance().getEndIter(); ActionRunner = ActionRegistry::getInstance().getBeginIter()) {
     77    ActionRegistry::getInstance().unregisterAction(ActionRunner->second);
     78    delete(ActionRunner->second);
     79  }
     80
    4181  delete statusIndicator;
    4282}
    … …  
    5292}
    5393
     94void CommandLineWindow::populateAnalysisActions()
     95{
     96  new AnalysisPairCorrelationAction();
     97  new AnalysisPairCorrelationToPointAction();
     98  new AnalysisPairCorrelationToSurfaceAction();
     99}
     100
    54101void CommandLineWindow::populateAtomActions()
    55102{
     103  new AtomAddAction();
     104  new AtomChangeElementAction();
     105  new AtomRemoveAction();
    56106}
    57107
    58108void CommandLineWindow::populateCmdActions()
    59109{
     110  new CommandLineBondLengthTableAction();
     111  new CommandLineElementDbAction();
     112  new CommandLineFastParsingAction();
    60113  new CommandLineHelpAction();
     114  new CommandLineVerboseAction();
    61115  new CommandLineVersionAction();
    62116}
    … …  
    64118void CommandLineWindow::populateFragmentationActions()
    65119{
     120  new FragmentationDepthFirstSearchAction();
    66121}
    67122
    68123void CommandLineWindow::populateMoleculeActions()
    69124{
     125  new MoleculeBondFileAction();
     126  new MoleculeChangeNameAction();
     127  new MoleculeFillWithMoleculeAction();
     128  new MoleculeLinearInterpolationofTrajectoriesAction();
     129  new MoleculeSaveAdjacencyAction();
     130  new MoleculeSaveBondsAction();
     131  new MoleculeSaveTemperatureAction();
     132  new MoleculeVerletIntegrationAction();
    70133}
    71134
    … …  
    78141void CommandLineWindow::populateTesselationActions()
    79142{
     143  new TesselationConvexEnvelopeAction();
     144  new TesselationNonConvexEnvelopeAction();
    80145}
    81146
     147void CommandLineWindow::populateWorldActions()
     148{
     149  new WorldAddEmptyBoundaryAction();
     150  new WorldBoundInBoxAction();
     151  new WorldCenterInBoxAction();
     152  new WorldCenterOnEdgeAction();
     153  new WorldChangeBoxAction();
     154  new WorldRemoveSphereOfAtomsAction();
     155  new WorldRepeatBoxAction();
     156  new WorldScaleBoxAction();
     157  new WorldSetDefaultNameAction();
     158  new WorldSetGaussianBasisAction();
     159}

  • src/UIElements/CommandLineWindow.hpp

    r498c519 r97ebf8  
    2323private:
    2424  // populaters
     25  void populateAnalysisActions();
    2526  void populateAtomActions();
    2627  void populateCmdActions();
    … …  
    2930  void populateParserActions();
    3031  void populateTesselationActions();
     32  void populateWorldActions();
    3133
    3234  CommandLineStatusIndicator *statusIndicator;

  • src/UIElements/Dialog.cpp

    r498c519 r97ebf8  
    1010#include "UIElements/Dialog.hpp"
    1111
     12#include "atom.hpp"
     13#include "element.hpp"
     14#include "molecule.hpp"
    1215#include "vector.hpp"
    1316
    … …  
    8891}
    8992
     93// Int Queries
     94
     95Dialog::BooleanQuery::BooleanQuery(string title,bool *_target, std::string description) :
     96    Query(title, description), target(_target)
     97{}
     98
     99Dialog::BooleanQuery::~BooleanQuery() {}
     100
     101void Dialog::BooleanQuery::setResult() {
     102  *target = tmp;
     103}
     104
    90105// String Queries
    91106
    … …  
    113128
    114129
    115 // Molecule Queries
    116 
    117 Dialog::MoleculeQuery::MoleculeQuery(string title, molecule **_target, MoleculeListClass *_molecules, std::string _description) :
     130// Atom Queries
     131
     132Dialog::AtomQuery::AtomQuery(string title, atom **_target, std::string _description) :
    118133    Query(title, _description),
    119134    tmp(0),
    120     molecules(_molecules),
     135    target(_target)
     136
     137{}
     138
     139Dialog::AtomQuery::~AtomQuery() {}
     140
     141void Dialog::AtomQuery::setResult() {
     142  *target = tmp;
     143}
     144
     145// Molecule Queries
     146
     147Dialog::MoleculeQuery::MoleculeQuery(string title, molecule **_target, std::string _description) :
     148    Query(title, _description),
     149    tmp(0),
    121150    target(_target)
    122151
    … …  
    147176void Dialog::VectorQuery::setResult() {
    148177  *target = *tmp;
     178}
     179
     180// Box Queries
     181
     182Dialog::BoxQuery::BoxQuery(std::string title, double ** const _cellSize, std::string _description) :
     183  Query(title, _description),
     184  target(_cellSize)
     185{
     186    tmp = new double[6];
     187}
     188
     189Dialog::BoxQuery::~BoxQuery()
     190{
     191  delete[] tmp;
     192}
     193
     194void Dialog::BoxQuery::setResult() {
     195  for (int i=0;i<6;i++)
     196    *target[i] = tmp[i];
    149197}
    150198

  • src/UIElements/Dialog.hpp

    r498c519 r97ebf8  
    1212#include<list>
    1313
    14 class MoleculeListClass;
     14class atom;
     15class element;
    1516class molecule;
    1617class Vector;
    17 class element;
    1818
    1919class Dialog
    … …  
    2424
    2525  virtual void queryEmpty(const char *, std::string = "")=0;
     26  virtual void queryBoolean(const char *, bool *, std::string = "")=0;
    2627  virtual void queryInt(const char *, int *, std::string = "")=0;
    2728  virtual void queryDouble(const char*,double *, std::string = "")=0;
    2829  virtual void queryString(const char*, std::string *, std::string = "")=0;
    29   virtual void queryMolecule(const char*,molecule**,MoleculeListClass*, std::string = "")=0;
     30  virtual void queryAtom(const char*,atom**,std::string = "")=0;
     31  virtual void queryMolecule(const char*,molecule**, std::string = "")=0;
    3032  virtual void queryVector(const char*,Vector *,const double *const,bool, std::string = "")=0;
     33  virtual void queryBox(const char*,double ** const, std::string = "")=0;
    3134  virtual void queryElement(const char*,const element **, std::string = "")=0;
    3235
    … …  
    6972
    7073  //Specialized classes for certain types. GUI-Types are not specialized at this time
     74  class BooleanQuery : public Query {
     75  public:
     76    BooleanQuery(std::string title,bool *_target, std::string _description = "");
     77    virtual ~BooleanQuery();
     78    virtual bool handle()=0;
     79    virtual void setResult();
     80  protected:
     81    bool tmp;
     82  private:
     83    bool *target;
     84  };
     85
    7186  class IntQuery : public Query {
    7287  public:
    … …  
    105120  };
    106121
    107 
    108122  class MoleculeQuery : public Query {
    109123  public:
    110     MoleculeQuery(std::string title, molecule **_target, MoleculeListClass *_molecules, std::string _description = "");
     124    MoleculeQuery(std::string title, molecule **_target, std::string _description = "");
    111125    virtual ~MoleculeQuery();
    112126    virtual bool handle()=0;
    … …  
    114128  protected:
    115129    molecule *tmp;
    116     MoleculeListClass *molecules;
    117130  private:
    118131    molecule **target;
     132  };
     133
     134  class AtomQuery : public Query {
     135  public:
     136    AtomQuery(std::string title, atom **_target, std::string _description = "");
     137    virtual ~AtomQuery();
     138    virtual bool handle()=0;
     139    virtual void setResult();
     140  protected:
     141    atom *tmp;
     142  private:
     143    atom **target;
    119144  };
    120145
    … …  
    131156    private:
    132157      Vector *target;
     158  };
     159
     160  class BoxQuery : public Query {
     161  public:
     162      BoxQuery(std::string title,double ** const _cellSize, std::string _description = "");
     163      virtual ~BoxQuery();
     164      virtual bool handle()=0;
     165      virtual void setResult();
     166    protected:
     167      double *tmp;
     168    private:
     169      double **target;
    133170  };
    134171

  • src/UIElements/TextDialog.cpp

    r498c519 r97ebf8  
    88#include <iostream>
    99
     10#include <Descriptors/AtomDescriptor.hpp>
     11#include <Descriptors/AtomIdDescriptor.hpp>
     12#include <Descriptors/MoleculeDescriptor.hpp>
     13#include <Descriptors/MoleculeIdDescriptor.hpp>
    1014#include "UIElements/TextDialog.hpp"
    1115
    1216#include "World.hpp"
    1317#include "periodentafel.hpp"
    14 #include "atom.hpp"
    15 #include "molecule.hpp"
    1618#include "log.hpp"
    1719#include "verbose.hpp"
    1820
     21#include "atom.hpp"
     22#include "element.hpp"
     23#include "molecule.hpp"
     24#include "vector.hpp"
     25
    1926using namespace std;
    2027
    … …  
    3340}
    3441
     42void TextDialog::queryBoolean(const char* title, bool* target, string description){
     43  registerQuery(new BooleanTextQuery(title,target,description));
     44}
     45
    3546void TextDialog::queryInt(const char* title, int* target, string description){
    3647  registerQuery(new IntTextQuery(title,target,description));
    … …  
    4556}
    4657
    47 void TextDialog::queryMolecule(const char* title, molecule **target, MoleculeListClass *molecules, string description) {
    48   registerQuery(new MoleculeTextQuery(title,target,molecules,description));
     58void TextDialog::queryAtom(const char* title, atom **target, string description) {
     59  registerQuery(new AtomTextQuery(title,target,description));
     60}
     61
     62void TextDialog::queryMolecule(const char* title, molecule **target, string description) {
     63  registerQuery(new MoleculeTextQuery(title,target,description));
    4964}
    5065
    5166void TextDialog::queryVector(const char* title, Vector *target,const double *const cellSize, bool check, string description) {
    5267  registerQuery(new VectorTextQuery(title,target,cellSize,check,description));
     68}
     69
     70void TextDialog::queryBox(const char* title,double ** const cellSize, string description) {
     71  registerQuery(new BoxTextQuery(title,cellSize,description));
    5372}
    5473
    … …  
    94113}
    95114
     115TextDialog::BooleanTextQuery::BooleanTextQuery(string title, bool * _target, std::string _description) :
     116    Dialog::BooleanQuery(title,_target,_description)
     117{}
     118
     119TextDialog::BooleanTextQuery::~BooleanTextQuery() {}
     120
     121bool TextDialog::BooleanTextQuery::handle() {
     122  bool badInput = false;
     123  char input = ' ';
     124  do{
     125    badInput = false;
     126    Log() << Verbose(0) << getTitle();
     127    cin >> input;
     128    if ((input == 'y' ) || (input == 'Y')) {
     129      tmp = true;
     130    } else if ((input == 'n' ) || (input == 'N')) {
     131      tmp = false;
     132    } else {
     133      badInput=true;
     134      cin.clear();
     135      cin.ignore(std::numeric_limits<streamsize>::max(),'\n');
     136      Log() << Verbose(0) << "Input was not of [yYnN]!" << endl;
     137    }
     138  } while(badInput);
     139  // clear the input buffer of anything still in the line
     140  cin.ignore(std::numeric_limits<streamsize>::max(),'\n');
     141  return true;
     142}
     143
    96144TextDialog::StringTextQuery::StringTextQuery(string title,string *_target, std::string _description) :
    97145    Dialog::StringQuery(title,_target,_description)
    … …  
    129177}
    130178
    131 TextDialog::MoleculeTextQuery::MoleculeTextQuery(string title, molecule **_target, MoleculeListClass *_molecules, std::string _description) :
    132     Dialog::MoleculeQuery(title,_target,_molecules,_description)
     179TextDialog::AtomTextQuery::AtomTextQuery(string title, atom **_target, std::string _description) :
     180    Dialog::AtomQuery(title,_target,_description)
     181{}
     182
     183TextDialog::AtomTextQuery::~AtomTextQuery() {}
     184
     185bool TextDialog::AtomTextQuery::handle() {
     186  int idxOfAtom=0;
     187  bool badInput = false;
     188  do{
     189    badInput = false;
     190    Log() << Verbose(0) << getTitle();
     191    cin >> idxOfAtom;
     192    if(cin.fail()){
     193      badInput = true;
     194      cin.clear();
     195      cin.ignore(std::numeric_limits<streamsize>::max(),'\n');
     196      Log() << Verbose(0) << "Input was not a number!" << endl;
     197      continue;
     198    }
     199
     200    tmp = World::getInstance().getAtom(AtomById(idxOfAtom));
     201    if(!tmp && idxOfAtom!=-1){
     202      Log() << Verbose(0) << "Invalid Atom Index" << endl;
     203      badInput = true;
     204    }
     205
     206  } while(badInput);
     207  cin.ignore(std::numeric_limits<streamsize>::max(),'\n');
     208  return (idxOfAtom!=-1);
     209}
     210
     211TextDialog::MoleculeTextQuery::MoleculeTextQuery(string title, molecule **_target, std::string _description) :
     212    Dialog::MoleculeQuery(title,_target,_description)
    133213{}
    134214
    … …  
    150230    }
    151231
    152     tmp = molecules->ReturnIndex(idxOfMol);
     232    tmp = World::getInstance().getMolecule(MoleculeById(idxOfMol));
    153233    if(!tmp && idxOfMol!=-1){
    154234      Log() << Verbose(0) << "Invalid Molecule Index" << endl;
    … …  
    183263}
    184264
     265TextDialog::BoxTextQuery::BoxTextQuery(std::string title, double ** const _cellSize, std::string _description) :
     266    Dialog::BoxQuery(title,_cellSize,_description)
     267{}
     268
     269TextDialog::BoxTextQuery::~BoxTextQuery()
     270{}
     271
     272bool TextDialog::BoxTextQuery::handle() {
     273  Log() << Verbose(0) << getTitle();
     274
     275  std::string coords[6] = {"xx","xy","xz", "yy", "yz", "zz"};
     276  for (int i=0;i<6;i++) {
     277    Log() << Verbose(0) << coords[i] << ": ";
     278    cin >> tmp[i];
     279  }
     280  return true;
     281}
    185282
    186283TextDialog::ElementTextQuery::ElementTextQuery(std::string title, const element **target, std::string _description) :

  • src/UIElements/TextDialog.hpp

    r498c519 r97ebf8  
    1313#include "UIElements/Dialog.hpp"
    1414
     15class atom;
     16class element;
     17class molecule;
     18class Vector;
     19
    1520class TextDialog : public Dialog
    1621{
    … …  
    2025
    2126  virtual void queryEmpty(const char *, std::string = "");
     27  virtual void queryBoolean(const char *, bool *, std::string = "");
    2228  virtual void queryInt(const char *, int *, std::string = "");
    2329  virtual void queryString(const char*, std::string *, std::string = "");
    2430  virtual void queryDouble(const char*, double*, std::string = "");
    25   virtual void queryMolecule(const char*,molecule**,MoleculeListClass*, std::string = "");
     31  virtual void queryAtom(const char*,atom**,std::string = "");
     32  virtual void queryMolecule(const char*,molecule**,std::string = "");
    2633  virtual void queryVector(const char*,Vector *,const double * const,bool, std::string = "");
     34  virtual void queryBox(const char*,double ** const, std::string = "");
    2735  virtual void queryElement(const char*,const element **, std::string = "");
    2836
    … …  
    3341    EmptyTextQuery(std::string title, std::string _description = NULL);
    3442    virtual ~EmptyTextQuery();
     43    virtual bool handle();
     44  };
     45
     46  class BooleanTextQuery : public Dialog::BooleanQuery {
     47  public:
     48    BooleanTextQuery(std::string title, bool *_target, std::string _description = NULL);
     49    virtual ~BooleanTextQuery();
    3550    virtual bool handle();
    3651  };
    … …  
    5772  };
    5873
     74  class AtomTextQuery : public Dialog::AtomQuery {
     75  public:
     76    AtomTextQuery(std::string title, atom **_target, std::string _description = NULL);
     77    virtual ~AtomTextQuery();
     78    virtual bool handle();
     79  };
     80
    5981  class MoleculeTextQuery : public Dialog::MoleculeQuery {
    6082  public:
    61     MoleculeTextQuery(std::string title, molecule **_target, MoleculeListClass *_molecules, std::string _description = NULL);
     83    MoleculeTextQuery(std::string title, molecule **_target, std::string _description = NULL);
    6284    virtual ~MoleculeTextQuery();
    6385    virtual bool handle();
    … …  
    6890    VectorTextQuery(std::string title,Vector *_target,const double *const _cellSize,bool _check, std::string _description = NULL);
    6991    virtual ~VectorTextQuery();
     92    virtual bool handle();
     93  };
     94
     95  class BoxTextQuery : public Dialog::BoxQuery {
     96  public:
     97    BoxTextQuery(std::string title,double ** const _cellSize, std::string _description = NULL);
     98    virtual ~BoxTextQuery();
    7099    virtual bool handle();
    71100  };

  • src/UIElements/TextWindow.cpp

    r498c519 r97ebf8  
    144144  new ActionMenuItem('l',"load molecule from xyz file",editMoleculesMenu,loadMoleculeAction);
    145145
    146   Action *changeFilenameAction = new MoleculeChangeNameAction(molecules);
     146  Action *changeFilenameAction = new MoleculeChangeNameAction();
    147147  new ActionMenuItem('n',"change molecule's name",editMoleculesMenu,changeFilenameAction);
    148148
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