Changes in / [f941b1:12872d]


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Files:
2 added
108 deleted
28 edited

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  • configure.ac

    rf941b1 r12872d  
    2828# Boost libraries
    2929AX_BOOST_BASE([1.33.1])
    30 AX_BOOST_PROGRAM_OPTIONS
     30#AX_BOOST_PROGRAM_OPTIONS
    3131#AX_BOOST_FOREACH
    3232#AX_BOOST_FILESYSTEM

  • src/Actions/ActionRegistry.cpp

    rf941b1 r12872d  
    4343}
    4444
    45 void ActionRegistry::unregisterAction(Action* action){
    46   actionMap.erase(action->getName());
    47 }
    48 
    49 std::map<const std::string,Action*>::iterator ActionRegistry::getBeginIter()
    50 {
    51   return actionMap.begin();
    52 }
    53 
    54 std::map<const std::string,Action*>::iterator ActionRegistry::getEndIter()
    55 {
    56   return actionMap.end();
    57 }
    58 
    5945CONSTRUCT_SINGLETON(ActionRegistry)

  • src/Actions/ActionRegistry.hpp

    rf941b1 r12872d  
    2222  Action* getActionByName(const std::string);
    2323  void registerAction(Action*);
    24   void unregisterAction(Action*);
    25 
    26   std::map<const std::string,Action*>::iterator getBeginIter();
    27   std::map<const std::string,Action*>::iterator getEndIter();
    2824
    2925private:

  • src/Legacy/oldmenu.cpp

    rf941b1 r12872d  
    3535#include "Menu/DisplayMenuItem.hpp"
    3636#include "Menu/SubMenuItem.hpp"
    37 #include "Actions/MapOfActions.hpp"
    3837#include "Actions/MethodAction.hpp"
    3938#include "Actions/ErrorAction.hpp"
    … …  
    909908  molecule *srcmol = NULL, *destmol = NULL;
    910909  Dialog *dialog = UIFactory::getInstance().makeDialog();
    911   dialog->queryMolecule("molecule-by-id",&destmol, MapOfActions::getInstance().getDescription("molecule-by-id"));
    912   dialog->queryMolecule("molecule-by-id",&srcmol, MapOfActions::getInstance().getDescription("molecule-by-id"));
     910  dialog->queryMolecule("Enter index of destination molecule: ",&destmol, molecules);
     911  dialog->queryMolecule("Enter index of source molecule to add from: ",&srcmol, molecules);
    913912  if(dialog->display()) {
    914913    molecules->SimpleAdd(srcmol, destmol);
    … …  
    923922  molecule *srcmol = NULL, *destmol = NULL;
    924923  Dialog *dialog = UIFactory::getInstance().makeDialog();
    925   dialog->queryMolecule("molecule-by-id",&destmol, MapOfActions::getInstance().getDescription("molecule-by-id"));
    926   dialog->queryMolecule("molecule-by-id",&srcmol, MapOfActions::getInstance().getDescription("molecule-by-id"));
     924  dialog->queryMolecule("Enter index of matrix molecule (the variable one): ",&srcmol,molecules);
     925  dialog->queryMolecule("Enter index of molecule to merge into (the fixed one): ",&destmol,molecules);
    927926  if(dialog->display()) {
    928927    molecules->EmbedMerge(destmol, srcmol);

  • src/Makefile.am

    rf941b1 r12872d  
    1 # PLEASE adhere to the alphabetical ordering in this Makefile!
    2 # Also indentation by a single tab
    3 
    41# this includes source files that need to be present at multiple points
    5 HELPERSOURCE =  \
    6   Helpers/Assert.cpp \
    7   Helpers/MemDebug.cpp
     2HELPERSOURCE =  Helpers/Assert.cpp \
     3                                Helpers/MemDebug.cpp
    84                       
    9 ATOMSOURCE = \
    10   atom.cpp \
    11   atom_atominfo.cpp \
    12   atom_bondedparticle.cpp \
    13   atom_bondedparticleinfo.cpp \
    14   atom_graphnode.cpp \
    15   atom_graphnodeinfo.cpp \
    16   atom_particleinfo.cpp \
    17   atom_trajectoryparticle.cpp \
    18   atom_trajectoryparticleinfo.cpp
    19 ATOMHEADER = \
    20   atom.hpp \
    21   atom_atominfo.hpp \
    22   atom_bondedparticle.hpp \
    23   atom_bondedparticleinfo.hpp \
    24   atom_graphnode.hpp \
    25   atom_graphnodeinfo.hpp \
    26   atom_particleinfo.hpp \
    27   atom_trajectoryparticle.hpp \
    28   atom_trajectoryparticleinfo.hpp
    29 
    30 LINALGSOURCE = \
    31   ${HELPERSOURCE} \
    32   gslmatrix.cpp \
    33   gslvector.cpp \
    34   linearsystemofequations.cpp \
    35   Space.cpp \
    36   vector.cpp
     5ATOMSOURCE = atom.cpp atom_atominfo.cpp atom_bondedparticle.cpp atom_bondedparticleinfo.cpp atom_graphnode.cpp atom_graphnodeinfo.cpp atom_particleinfo.cpp atom_trajectoryparticle.cpp atom_trajectoryparticleinfo.cpp
     6ATOMHEADER = atom.hpp atom_atominfo.hpp atom_bondedparticle.hpp atom_bondedparticleinfo.hpp atom_graphnode.hpp atom_graphnodeinfo.hpp atom_particleinfo.hpp atom_trajectoryparticle.hpp atom_trajectoryparticleinfo.hpp
     7
     8LINALGSOURCE = ${HELPERSOURCE} \
     9               gslmatrix.cpp \
     10                           gslvector.cpp \
     11                           linearsystemofequations.cpp \
     12                           Space.cpp \
     13                           vector.cpp
    3714                           
    3815LINALGHEADER = gslmatrix.hpp \
    39   gslvector.hpp \
    40   linearsystemofequations.hpp \
    41   Space.hpp \
    42   vector.hpp
     16                           gslvector.hpp \
     17                           linearsystemofequations.hpp \
     18                           Space.hpp \
     19                           vector.hpp
    4320                           
    44 ANALYSISSOURCE = \
    45   analysis_bonds.cpp \
    46   analysis_correlation.cpp
    47 ANALYSISHEADER = \
    48   analysis_bonds.hpp \
    49   analysis_correlation.hpp
     21
     22ANALYSISSOURCE = analysis_bonds.cpp analysis_correlation.cpp
     23ANALYSISHEADER = analysis_bonds.hpp analysis_correlation.hpp
    5024
    5125ACTIONSSOURCE = Actions/Action.cpp \
    52   ${ANALYSISACTIONSOURCE} \
    53   ${ATOMACTIONSOURCE} \
    54   ${CMDACTIONSOURCE} \
    55   ${FRAGMENTATIONACTIONSOURCE} \
    56   ${MOLECULEACTIONSOURCE} \
    57   ${PARSERACTIONSOURCE} \
    58   ${TESSELATIONACTIONSOURCE} \
    59   ${WORLDACTIONSOURCE} \
    60   Actions/ActionHistory.cpp \
    61   Actions/ActionRegistry.cpp \
    62   Actions/ActionSequence.cpp \
    63   Actions/ErrorAction.cpp \
    64   Actions/MakroAction.cpp \
    65   Actions/ManipulateAtomsProcess.cpp \
    66   Actions/MapOfActions.cpp \
    67   Actions/MethodAction.cpp \
    68   Actions/Process.cpp
    69 
     26                                Actions/ActionHistory.cpp \
     27                                Actions/ActionRegistry.cpp \
     28                                Actions/ActionSequence.cpp \
     29                                Actions/ErrorAction.cpp \
     30                                Actions/MakroAction.cpp \
     31                                Actions/ManipulateAtomsProcess.cpp \
     32                                Actions/MethodAction.cpp \
     33                Actions/Process.cpp \
     34                Actions/small_actions.cpp
     35               
     36                 
    7037ACTIONSHEADER = Actions/Action.hpp \
    71   ${ANALYSISACTIONHEADER} \
    72   ${ATOMACTIONHEADER} \
    73   ${CMDACTIONHEADER} \
    74   ${FRAGMENTATIONACTIONHEADER} \
    75   ${MOLECULEACTIONHEADER} \
    76   ${PARSERACTIONHEADER} \
    77   ${TESSELATIONACTIONHEADER} \
    78   ${WORLDACTIONHEADER} \
    79   Actions/ActionHistory.hpp \
    80   Actions/ActionRegistry.hpp \
    81   Actions/ActionSequence.hpp \
    82   Actions/Calculation.hpp \
    83   Actions/Calculation_impl.hpp \
    84   Actions/ErrorAction.hpp \
    85   Actions/MakroAction.hpp \
    86   Actions/ManipulateAtomsProcess.hpp \
    87   Actions/MapOfActions.hpp \
    88   Actions/MethodAction.hpp \
    89   Actions/Process.hpp
    90  
    91 ANALYSISACTIONSOURCE = \
    92   Actions/AnalysisAction/MolecularVolumeAction.cpp \
    93   Actions/AnalysisAction/PairCorrelationAction.cpp \
    94   Actions/AnalysisAction/PairCorrelationToPointAction.cpp \
    95   Actions/AnalysisAction/PairCorrelationToSurfaceAction.cpp \
    96   Actions/AnalysisAction/PrincipalAxisSystemAction.cpp
    97 ANALYSISACTIONHEADER = \
    98   Actions/AnalysisAction/MolecularVolumeAction.hpp \
    99   Actions/AnalysisAction/PairCorrelationAction.hpp \
    100   Actions/AnalysisAction/PairCorrelationToPointAction.hpp \
    101   Actions/AnalysisAction/PairCorrelationToSurfaceAction.hpp \
    102   Actions/AnalysisAction/PrincipalAxisSystemAction.hpp
    103 
    104 ATOMACTIONSOURCE = \
    105   Actions/AtomAction/AddAction.cpp \
    106   Actions/AtomAction/ChangeElementAction.cpp \
    107   Actions/AtomAction/RemoveAction.cpp
    108 ATOMACTIONHEADER = \
    109   Actions/AtomAction/AddAction.hpp \
    110   Actions/AtomAction/ChangeElementAction.hpp \
    111   Actions/AtomAction/RemoveAction.cpp
    112 
    113 CMDACTIONSOURCE = \
    114   Actions/CmdAction/BondLengthTableAction.cpp \
    115   Actions/CmdAction/ElementDbAction.cpp \
    116   Actions/CmdAction/FastParsingAction.cpp \
    117   Actions/CmdAction/HelpAction.cpp \
    118   Actions/CmdAction/VerboseAction.cpp \
    119   Actions/CmdAction/VersionAction.cpp
    120 CMDACTIONHEADER = \
    121   Actions/CmdAction/BondLengthTableAction.hpp \
    122   Actions/CmdAction/ElementDbAction.hpp \
    123   Actions/CmdAction/FastParsingAction.hpp \
    124   Actions/CmdAction/HelpAction.hpp \
    125   Actions/CmdAction/VerboseAction.hpp \
    126   Actions/CmdAction/VersionAction.hpp
    127 
    128 FRAGMENTATIONACTIONSOURCE = \
    129   Actions/FragmentationAction/DepthFirstSearchAction.cpp \
    130   Actions/FragmentationAction/FragmentationAction.cpp \
    131   Actions/FragmentationAction/SubgraphDissectionAction.cpp               
    132 FRAGMENTATIONACTIONHEADER = \
    133   Actions/FragmentationAction/DepthFirstSearchAction.hpp \
    134   Actions/FragmentationAction/FragmentationAction.hpp \
    135   Actions/FragmentationAction/SubgraphDissectionAction.hpp
    136 
    137 MOLECULEACTIONSOURCE = \
    138   Actions/MoleculeAction/BondFileAction.cpp \
    139   Actions/MoleculeAction/ChangeNameAction.cpp \
    140   Actions/MoleculeAction/FillWithMoleculeAction.cpp \
    141   Actions/MoleculeAction/LinearInterpolationofTrajectoriesAction.cpp \
    142   Actions/MoleculeAction/RotateToPrincipalAxisSystemAction.cpp \
    143   Actions/MoleculeAction/SaveAdjacencyAction.cpp \
    144   Actions/MoleculeAction/SaveBondsAction.cpp \
    145   Actions/MoleculeAction/SaveTemperatureAction.cpp \
    146   Actions/MoleculeAction/SuspendInWaterAction.cpp \
    147   Actions/MoleculeAction/TranslateAction.cpp \
    148   Actions/MoleculeAction/VerletIntegrationAction.cpp
    149 MOLECULEACTIONHEADER = \
    150   Actions/MoleculeAction/BondFileAction.hpp \
    151   Actions/MoleculeAction/ChangeNameAction.hpp \
    152   Actions/MoleculeAction/FillWithMoleculeAction.hpp \
    153   Actions/MoleculeAction/LinearInterpolationofTrajectoriesAction.hpp \
    154   Actions/MoleculeAction/RotateToPrincipalAxisSystemAction.hpp \
    155   Actions/MoleculeAction/SaveAdjacencyAction.hpp \
    156   Actions/MoleculeAction/SaveBondsAction.hpp \
    157   Actions/MoleculeAction/SaveTemperatureAction.hpp \
    158   Actions/MoleculeAction/SuspendInWaterAction.hpp \
    159   Actions/MoleculeAction/TranslateAction.hpp \
    160   Actions/MoleculeAction/VerletIntegrationAction.hpp
    161                  
    162 PARSERACTIONSOURCE = \
    163   Actions/ParserAction/LoadXyzAction.cpp \
    164   Actions/ParserAction/SaveXyzAction.cpp       
    165 PARSERACTIONHEADER = \
    166   Actions/ParserAction/LoadXyzAction.hpp \
    167   Actions/ParserAction/SaveXyzAction.hpp
    168 
    169 TESSELATIONACTIONSOURCE = \
    170   Actions/TesselationAction/ConvexEnvelopeAction.cpp \
    171   Actions/TesselationAction/NonConvexEnvelopeAction.cpp               
    172 TESSELATIONACTIONHEADER = \
    173   Actions/TesselationAction/ConvexEnvelopeAction.hpp \
    174   Actions/TesselationAction/NonConvexEnvelopeAction.hpp
    175 
    176 WORLDACTIONSOURCE = \
    177   Actions/WorldAction/AddEmptyBoundaryAction.cpp \
    178   Actions/WorldAction/BoundInBoxAction.cpp \
    179   Actions/WorldAction/CenterInBoxAction.cpp \
    180   Actions/WorldAction/CenterOnEdgeAction.cpp \
    181   Actions/WorldAction/ChangeBoxAction.cpp \
    182   Actions/WorldAction/RemoveSphereOfAtomsAction.cpp \
    183   Actions/WorldAction/RepeatBoxAction.cpp \
    184   Actions/WorldAction/ScaleBoxAction.cpp \
    185   Actions/WorldAction/SetDefaultNameAction.cpp \
    186   Actions/WorldAction/SetGaussianBasisAction.cpp               
    187 WORLDACTIONHEADER = \
    188   Actions/WorldAction/AddEmptyBoundaryAction.hpp \
    189   Actions/WorldAction/BoundInBoxAction.hpp \
    190   Actions/WorldAction/CenterInBoxAction.hpp \
    191   Actions/WorldAction/CenterOnEdgeAction.hpp \
    192   Actions/WorldAction/ChangeBoxAction.hpp \
    193   Actions/WorldAction/RemoveSphereOfAtomsAction.hpp \
    194   Actions/WorldAction/RepeatBoxAction.hpp \
    195   Actions/WorldAction/ScaleBoxAction.hpp \
    196   Actions/WorldAction/SetDefaultNameAction.hpp \
    197   Actions/WorldAction/SetGaussianBasisAction.hpp
    198 
    199 
    200 
    201 PARSERSOURCE = \
    202   Parser/ChangeTracker.cpp \
    203   Parser/FormatParser.cpp \
    204   Parser/TremoloParser.cpp \
    205   Parser/XyzParser.cpp
    206 PARSERHEADER = \
    207   Parser/ChangeTracker.hpp \
    208   Parser/FormatParser.hpp \
    209   Parser/TremoloParser.hpp \
    210   Parser/XyzParser.hpp
    211 
    212 PATTERNSOURCE = \
    213   Patterns/Observer.cpp
    214 PATTERNHEADER = \
    215   Patterns/Cacheable.hpp \
    216   Patterns/Observer.hpp \
    217   Patterns/Singleton.hpp
    218 
    219 # Below is all for the User Interface
    220 
    221 VIEWSOURCE = \
    222   Views/View.cpp \
    223   Views/StringView.cpp \
    224   Views/MethodStringView.cpp \
    225   Views/StreamStringView.cpp
    226 VIEWHEADER = \
    227   Views/View.hpp \
    228   Views/StringView.hpp \
    229   Views/MethodStringView.hpp \
    230   Views/StreamStringView.hpp
    231 
    232 MENUSOURCE = \
    233   Menu/Menu.cpp \
    234   Menu/TextMenu.cpp \
    235   Menu/MenuItem.cpp \
    236   Menu/SubMenuItem.cpp \
    237   Menu/ActionMenuItem.cpp \
    238   Menu/SeperatorItem.cpp \
    239   Menu/DisplayMenuItem.cpp
    240  
    241 MENUHEADER = \
    242   Menu/Menu.hpp \
    243   Menu/TextMenu.hpp \
    244   Menu/MenuItem.hpp \
    245   Menu/SubMenuItem.hpp \
    246   Menu/ActionMenuItem.hpp \
    247   Menu/SeperatorItem.hpp \
    248   Menu/DisplayMenuItem.hpp
    249 
    250 UISOURCE = \
    251   ${ACTIONSSOURCE} \
    252   ${COMMANDLINEUISOURCE} \
    253   ${MENUSOURCE} \
    254   ${TEXTUISOURCE} \
    255   ${VIEWSOURCE} \
    256   UIElements/Dialog.cpp \
    257   UIElements/MainWindow.cpp \
    258   UIElements/UIFactory.cpp
    259  
    260 UIHEADER = \
    261   ${ACTIONSHEADER} \
    262   ${COMMANDLINEUIHEADER} \
    263   ${MENUHEADER} \
    264   ${TEXTUIHEADER} \
    265   ${VIEWHEADER} \
    266   UIElements/Dialog.hpp \
    267   UIElements/MainWindow.hpp \
    268   UIElements/UIFactory.hpp
    269 
    270 TEXTUISOURCE = \
    271   UIElements/TextDialog.cpp \
    272   UIElements/TextStatusIndicator.cpp \
    273   UIElements/TextUIFactory.cpp \
    274   UIElements/TextWindow.cpp
    275 TEXTUIHEADER = \
    276   UIElements/TextDialog.hpp \
    277   UIElements/TextStatusIndicator.hpp \
    278   UIElements/TextUIFactory.hpp \
    279   UIElements/TextWindow.hpp
    280 
    281 COMMANDLINEUISOURCE = \
    282   UIElements/CommandLineDialog.cpp \
    283   UIElements/CommandLineStatusIndicator.cpp \
    284   UIElements/CommandLineUIFactory.cpp \
    285   UIElements/CommandLineWindow.cpp
    286 COMMANDLINEUIHEADER = \
    287   UIElements/CommandLineDialog.hpp \
    288   UIElements/CommandLineStatusIndicator.hpp \
    289   UIElements/CommandLineUIFactory.hpp \
    290   UIElements/CommandLineWindow.hpp
     38                                Actions/ActionHistory.hpp \
     39                                Actions/ActionRegistry.hpp \
     40                                Actions/ActionSequence.hpp \
     41                            Actions/Calculation.hpp \
     42                            Actions/Calculation_impl.hpp \
     43                            Actions/ErrorAction.hpp \
     44                            Actions/MakroAction.hpp \
     45                            Actions/ManipulateAtomsProcess.hpp \
     46                            Actions/MethodAction.hpp \
     47                            Actions/Process.hpp \
     48                            Actions/small_actions.hpp
     49                           
     50                           
     51
     52PATTERNSOURCE = Patterns/Observer.cpp
     53PATTERNHEADER = Patterns/Cacheable.hpp \
     54                                Patterns/Observer.hpp \
     55                Patterns/Singleton.hpp
     56
     57VIEWSOURCE = Views/View.cpp Views/StringView.cpp Views/MethodStringView.cpp Views/StreamStringView.cpp
     58VIEWHEADER = Views/View.hpp Views/StringView.hpp Views/MethodStringView.hpp Views/StreamStringView.hpp
     59
     60MENUSOURCE = Menu/Menu.cpp Menu/TextMenu.cpp Menu/MenuItem.cpp Menu/SubMenuItem.cpp Menu/ActionMenuItem.cpp Menu/SeperatorItem.cpp Menu/DisplayMenuItem.cpp
     61MENUHEADER = Menu/Menu.hpp Menu/TextMenu.hpp Menu/MenuItem.hpp Menu/SubMenuItem.hpp Menu/ActionMenuItem.hpp Menu/SeperatorItem.hpp Menu/DisplayMenuItem.hpp
     62
     63UISOURCE = ${ACTIONSSOURCE} ${VIEWSOURCE} ${MENUSOURCE} UIElements/UIFactory.cpp UIElements/TextUIFactory.cpp UIElements/MainWindow.cpp UIElements/TextWindow.cpp UIElements/TextStatusIndicator.cpp UIElements/Dialog.cpp UIElements/TextDialog.cpp
     64UIHEADER = ${ACTIONSHEADER} ${VIEWHEADER} ${MENUHEADER} UIElements/UIFactory.hpp UIElements/TextUIFactory.hpp UIElements/MainWindow.hpp UIElements/TextWindow.hpp UIElements/TextStatusIndicator.hpp UIElements/Dialog.hpp UIElements/TextDialog.hpp
    29165
    29266# all these files are only used for legacy reasons while the transition is in progress
    … …  
    29771
    29872DESCRIPTORSOURCE = Descriptors/AtomDescriptor.cpp \
    299   Descriptors/AtomIdDescriptor.cpp \
    300   Descriptors/AtomTypeDescriptor.cpp \
    301   Descriptors/MoleculeDescriptor.cpp \
    302   Descriptors/MoleculeIdDescriptor.cpp
     73                                   Descriptors/AtomIdDescriptor.cpp \
     74                                   Descriptors/AtomTypeDescriptor.cpp \
     75                                   Descriptors/MoleculeDescriptor.cpp \
     76                                   Descriptors/MoleculeIdDescriptor.cpp
    30377                                   
    30478                                   
    30579DESCRIPTORHEADER = Descriptors/AtomDescriptor.hpp \
    306   Descriptors/AtomIdDescriptor.hpp \
    307   Descriptors/AtomTypeDescriptor.hpp \
    308   Descriptors/MoleculeDescriptor.hpp \
    309   Descriptors/MoleculeIdDescriptor.hpp
     80                                   Descriptors/AtomIdDescriptor.hpp \
     81                                   Descriptors/AtomTypeDescriptor.hpp \
     82                                   Descriptors/MoleculeDescriptor.hpp \
     83                                   Descriptors/MoleculeIdDescriptor.hpp
    31084                                   
     85
     86
    31187EXCEPTIONSOURCE = Exceptions/CustomException.cpp \
    312   Exceptions/LinearDependenceException.cpp \
    313   Exceptions/MathException.cpp \
    314   Exceptions/ZeroVectorException.cpp
     88                                  Exceptions/LinearDependenceException.cpp \
     89                                  Exceptions/MathException.cpp \
     90                                  Exceptions/ZeroVectorException.cpp
    31591                                 
    31692EXCEPTIONHEADER = Exceptions/CustomException.hpp \
    317   Exceptions/LinearDependenceException.hpp \
    318   Exceptions/MathException.hpp \
    319   Exceptions/ZeroVectorException.hpp
    320 
    321 SOURCE = \
    322   ${ANALYSISSOURCE} \
    323   ${ATOMSOURCE} \
    324   ${PATTERNSOURCE} \
    325   ${PARSERSOURCE} \
    326   ${UISOURCE} \
    327   ${DESCRIPTORSOURCE} \
    328   ${HELPERSOURCE} \
    329   ${LEGACYSOURCE} \
    330   ${EXCEPTIONSOURCE} \
    331   bond.cpp \
    332   bondgraph.cpp \
    333   boundary.cpp \
    334   CommandLineParser.cpp \
    335   config.cpp \
    336   element.cpp \
    337   ellipsoid.cpp \
    338   errorlogger.cpp \
    339   graph.cpp \
    340   helpers.cpp \
    341   info.cpp \
    342   leastsquaremin.cpp \
    343   Line.cpp \
    344   linkedcell.cpp \
    345   lists.cpp \
    346   log.cpp \
    347   logger.cpp \
    348   memoryusageobserver.cpp \
    349   moleculelist.cpp \
    350   molecule.cpp \
    351   molecule_dynamics.cpp \
    352   molecule_fragmentation.cpp \
    353   molecule_geometry.cpp \
    354   molecule_graph.cpp \
    355   molecule_pointcloud.cpp \
    356   parser.cpp \
    357   periodentafel.cpp \
    358   Plane.cpp \
    359   tesselation.cpp \
    360   tesselationhelpers.cpp \
    361   triangleintersectionlist.cpp \
    362   verbose.cpp \
    363   vector_ops.cpp \
    364   World.cpp
     93                                  Exceptions/LinearDependenceException.hpp \
     94                                  Exceptions/MathException.hpp \
     95                                  Exceptions/ZeroVectorException.hpp
     96
     97SOURCE = ${ANALYSISSOURCE} \
     98                 ${ATOMSOURCE} \
     99                 ${PATTERNSOURCE} \
     100                 ${UISOURCE} \
     101                 ${DESCRIPTORSOURCE} \
     102                 ${HELPERSOURCE} \
     103                 ${LEGACYSOURCE} \
     104                 ${EXCEPTIONSOURCE} \
     105                 bond.cpp \
     106                 bondgraph.cpp \
     107                 boundary.cpp \
     108                 config.cpp \
     109                 element.cpp \
     110                 ellipsoid.cpp \
     111                 errorlogger.cpp \
     112                 graph.cpp \
     113                 helpers.cpp \
     114                 info.cpp \
     115                 leastsquaremin.cpp \
     116                 Line.cpp \
     117                 linkedcell.cpp \
     118                 lists.cpp \
     119                 log.cpp \
     120                 logger.cpp \
     121                 memoryusageobserver.cpp \
     122                 moleculelist.cpp \
     123                 molecule.cpp \
     124                 molecule_dynamics.cpp \
     125                 molecule_fragmentation.cpp \
     126                 molecule_geometry.cpp \
     127                 molecule_graph.cpp \
     128                 molecule_pointcloud.cpp \
     129                 parser.cpp \
     130                 periodentafel.cpp \
     131                 Plane.cpp \
     132                 tesselation.cpp \
     133                 tesselationhelpers.cpp \
     134                 triangleintersectionlist.cpp \
     135                 verbose.cpp \
     136                 vector_ops.cpp \
     137                 World.cpp
    365138
    366139HEADER = \
    367   ${ANALYSISHEADER} \
    368   ${ATOMHEADER} \
    369   ${PARSERHEADER} \
    370   ${PATTERNHEADER} \
    371   ${UIHEADER} \
    372   ${DESCRIPTORHEADER} \
    373   ${EXCEPTIONHEADER} \
    374   ${LEGACYHEADER} \
    375   bond.hpp \
    376   bondgraph.hpp \
    377   boundary.hpp \
    378   CommandLineParser.hpp \
    379   config.hpp \
    380   defs.hpp \
    381   element.hpp \
    382   ellipsoid.hpp \
    383   errorlogger.hpp \
    384   graph.hpp \
    385   helpers.hpp \
    386   info.hpp \
    387   leastsquaremin.hpp \
    388   Line.hpp \
    389   linkedcell.hpp \
    390   lists.hpp \
    391   log.hpp \
    392   logger.hpp \
    393   memoryallocator.hpp \
    394   memoryusageobserver.hpp \
    395   molecule.hpp \
    396   molecule_template.hpp \
    397   parser.hpp \
    398   periodentafel.hpp \
    399   Plane.hpp \
    400   stackclass.hpp \
    401   tesselation.hpp \
    402   tesselationhelpers.hpp \
    403   triangleintersectionlist.hpp \
    404   verbose.hpp \
    405   vector_ops.hpp \
    406   World.hpp
     140          ${ANALYSISHEADER} \
     141          ${ATOMHEADER} \
     142          ${PATTERNHEADER} \
     143          ${UIHEADER} \
     144          ${DESCRIPTORHEADER} \
     145          ${EXCEPTIONHEADER} \
     146          ${LEGACYHEADER} \
     147          bond.hpp \
     148          bondgraph.hpp \
     149          boundary.hpp \
     150          config.hpp \
     151          defs.hpp \
     152          element.hpp \
     153          ellipsoid.hpp \
     154          errorlogger.hpp \
     155          graph.hpp \
     156          helpers.hpp \
     157          info.hpp \
     158          leastsquaremin.hpp \
     159          Line.hpp \
     160          linkedcell.hpp \
     161          lists.hpp \
     162          log.hpp \
     163          logger.hpp \
     164          memoryallocator.hpp \
     165          memoryusageobserver.hpp \
     166          molecule.hpp \
     167          molecule_template.hpp \
     168          parser.hpp \
     169          periodentafel.hpp \
     170          Plane.hpp \
     171          stackclass.hpp \
     172          tesselation.hpp \
     173          tesselationhelpers.hpp \
     174          triangleintersectionlist.hpp \
     175          verbose.hpp \
     176          vector_ops.hpp \
     177          World.hpp
    407178
    408179BOOST_LIB = $(BOOST_LDFLAGS) $(BOOST_MPL_LIB)
    … …  
    417188molecuilder_LDFLAGS = $(BOOST_LDFLAGS)
    418189molecuilder_SOURCES = builder.cpp
    419 molecuilder_LDADD = libmolecuilder.a libgslwrapper.a $(BOOST_LIB) ${BOOST_THREAD_LIB} ${BOOST_PROGRAM_OPTIONS_LIB}
     190molecuilder_LDADD = libmolecuilder.a libgslwrapper.a $(BOOST_LIB) ${BOOST_THREAD_LIB}
    420191joiner_SOURCES = joiner.cpp datacreator.cpp parser.cpp datacreator.hpp helpers.hpp parser.hpp periodentafel.hpp
    421192joiner_LDADD = libmolecuilder.a $(BOOST_LIB) ${BOOST_THREAD_LIB}
    422193analyzer_SOURCES = analyzer.cpp datacreator.cpp parser.cpp helpers.hpp periodentafel.hpp parser.hpp datacreator.hpp
    423194analyzer_LDADD = libmolecuilder.a $(BOOST_LIB) ${BOOST_THREAD_LIB}
     195
     196#EXTRA_DIST = ${molecuilder_DATA}
    424197
    425198FORCE:

  • src/UIElements/Dialog.cpp

    rf941b1 r12872d  
    1010#include "UIElements/Dialog.hpp"
    1111
    12 #include "atom.hpp"
    13 #include "element.hpp"
    14 #include "molecule.hpp"
    1512#include "vector.hpp"
    1613
    … …  
    5451
    5552// Base class
    56 Dialog::Query::Query(string _title, string _description) :
    57     title(_title),
    58     description(_description)
     53Dialog::Query::Query(string _title) :
     54    title(_title)
    5955{}
    6056
    … …  
    6561}
    6662
    67 const std::string Dialog::Query::getDescription() const{
    68   return description;
    69 }
    70 // empty Queries
    71 
    72 Dialog::EmptyQuery::EmptyQuery(string title, std::string description) :
    73     Query(title, description)
    74 {}
    75 
    76 Dialog::EmptyQuery::~EmptyQuery() {}
    77 
    78 void Dialog::EmptyQuery::setResult() {
    79 }
    80 
    8163// Int Queries
    8264
    83 Dialog::IntQuery::IntQuery(string title,int *_target, std::string description) :
    84     Query(title, description), target(_target)
     65Dialog::IntQuery::IntQuery(string title,int *_target) :
     66    Query(title), target(_target)
    8567{}
    8668
    … …  
    9173}
    9274
    93 // Int Queries
    94 
    95 Dialog::BooleanQuery::BooleanQuery(string title,bool *_target, std::string description) :
    96     Query(title, description), target(_target)
    97 {}
    98 
    99 Dialog::BooleanQuery::~BooleanQuery() {}
    100 
    101 void Dialog::BooleanQuery::setResult() {
    102   *target = tmp;
    103 }
    104 
    10575// String Queries
    10676
    107 Dialog::StringQuery::StringQuery(string title,string *_target, std::string _description) :
    108     Query(title, _description), target(_target)
     77Dialog::StringQuery::StringQuery(string title,string *_target) :
     78    Query(title), target(_target)
    10979{}
    11080
    … …  
    11787// Double Queries
    11888
    119 Dialog::DoubleQuery::DoubleQuery(string title,double *_target, std::string _description) :
    120     Query(title, _description), target(_target)
     89Dialog::DoubleQuery::DoubleQuery(string title,double *_target) :
     90    Query(title), target(_target)
    12191{}
    12292
    … …  
    12898
    12999
    130 // Atom Queries
    131 
    132 Dialog::AtomQuery::AtomQuery(string title, atom **_target, std::string _description) :
    133     Query(title, _description),
    134     tmp(0),
    135     target(_target)
    136 
    137 {}
    138 
    139 Dialog::AtomQuery::~AtomQuery() {}
    140 
    141 void Dialog::AtomQuery::setResult() {
    142   *target = tmp;
    143 }
    144 
    145100// Molecule Queries
    146101
    147 Dialog::MoleculeQuery::MoleculeQuery(string title, molecule **_target, std::string _description) :
    148     Query(title, _description),
     102Dialog::MoleculeQuery::MoleculeQuery(string title, molecule **_target, MoleculeListClass *_molecules) :
     103    Query(title),
    149104    tmp(0),
     105    molecules(_molecules),
    150106    target(_target)
    151107
    … …  
    160116// Vector Queries
    161117
    162 Dialog::VectorQuery::VectorQuery(std::string title,Vector *_target,const double *const _cellSize,bool _check, std::string _description) :
    163   Query(title, _description),
     118Dialog::VectorQuery::VectorQuery(std::string title,Vector *_target,const double *const _cellSize,bool _check) :
     119  Query(title),
    164120  cellSize(_cellSize),
    165121  check(_check),
    … …  
    178134}
    179135
    180 // Box Queries
    181 
    182 Dialog::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 
    189 Dialog::BoxQuery::~BoxQuery()
    190 {
    191   delete[] tmp;
    192 }
    193 
    194 void Dialog::BoxQuery::setResult() {
    195   for (int i=0;i<6;i++)
    196     *target[i] = tmp[i];
    197 }
    198 
    199136// Element Queries
    200 Dialog::ElementQuery::ElementQuery(std::string title, const element **_target, std::string _description) :
    201   Query(title, _description),
     137Dialog::ElementQuery::ElementQuery(std::string title, const element **_target) :
     138  Query(title),
    202139  tmp(0),
    203140  target(_target)

  • src/UIElements/Dialog.hpp

    rf941b1 r12872d  
    1212#include<list>
    1313
    14 class atom;
    15 class element;
     14class MoleculeListClass;
    1615class molecule;
    1716class Vector;
     17class element;
    1818
    1919class Dialog
    … …  
    2323  virtual ~Dialog();
    2424
    25   virtual void queryEmpty(const char *, std::string = "")=0;
    26   virtual void queryBoolean(const char *, bool *, std::string = "")=0;
    27   virtual void queryInt(const char *, int *, std::string = "")=0;
    28   virtual void queryDouble(const char*,double *, std::string = "")=0;
    29   virtual void queryString(const char*, std::string *, std::string = "")=0;
    30   virtual void queryAtom(const char*,atom**,std::string = "")=0;
    31   virtual void queryMolecule(const char*,molecule**, std::string = "")=0;
    32   virtual void queryVector(const char*,Vector *,const double *const,bool, std::string = "")=0;
    33   virtual void queryBox(const char*,double ** const, std::string = "")=0;
    34   virtual void queryElement(const char*,const element **, std::string = "")=0;
     25  virtual void queryInt(const char *, int *)=0;
     26  virtual void queryDouble(const char*,double *)=0;
     27  virtual void queryString(const char*, std::string *)=0;
     28  virtual void queryMolecule(const char*,molecule**,MoleculeListClass*)=0;
     29  virtual void queryVector(const char*,Vector *,const double *const,bool)=0;
     30  virtual void queryElement(const char*,const element **)=0;
    3531
    3632  virtual bool display();
    … …  
    5046  class Query {
    5147  public:
    52     Query(std::string _title, std::string _description = "");
     48    Query(std::string _title);
    5349    virtual ~Query();
    5450    virtual bool handle()=0;
    … …  
    5652  protected:
    5753    const std::string getTitle() const;
    58     const std::string getDescription() const;
    5954  private:
    60     std::string title;  //!< short title of the query
    61     std::string description; //!< longer description for tooltips or for help
    62   };
    63 
    64   // Empty Query is just meant for showing text, such as version, help, initial message or alike
    65   class EmptyQuery : public Query {
    66   public:
    67     EmptyQuery(std::string title, std::string _description = "");
    68     virtual ~EmptyQuery();
    69     virtual bool handle()=0;
    70     virtual void setResult();
     55    std::string title;
    7156  };
    7257
    7358  //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 
    8659  class IntQuery : public Query {
    8760  public:
    88     IntQuery(std::string title,int *_target, std::string _description = "");
     61    IntQuery(std::string title,int *_target);
    8962    virtual ~IntQuery();
    9063    virtual bool handle()=0;
    … …  
    9871  class DoubleQuery : public Query {
    9972  public:
    100     DoubleQuery(std::string title,double *_target, std::string _description = "");
     73    DoubleQuery(std::string title,double *_target);
    10174    virtual ~DoubleQuery();
    10275    virtual bool handle()=0;
    … …  
    11083  class StringQuery : public Query {
    11184  public:
    112     StringQuery(std::string title,std::string *_target, std::string _description = "");
     85    StringQuery(std::string title,std::string *_target);
    11386    virtual ~StringQuery();
    11487    virtual bool handle()=0;
    … …  
    12093  };
    12194
     95
    12296  class MoleculeQuery : public Query {
    12397  public:
    124     MoleculeQuery(std::string title, molecule **_target, std::string _description = "");
     98    MoleculeQuery(std::string title, molecule **_target, MoleculeListClass *_molecules);
    12599    virtual ~MoleculeQuery();
    126100    virtual bool handle()=0;
    … …  
    128102  protected:
    129103    molecule *tmp;
     104    MoleculeListClass *molecules;
    130105  private:
    131106    molecule **target;
    132107  };
    133108
    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;
    144   };
    145 
    146109  class VectorQuery : public Query {
    147110  public:
    148       VectorQuery(std::string title,Vector *_target,const double *const _cellSize,bool _check, std::string _description = "");
     111      VectorQuery(std::string title,Vector *_target,const double *const _cellSize,bool _check);
    149112      virtual ~VectorQuery();
    150113      virtual bool handle()=0;
    … …  
    158121  };
    159122
    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;
    170   };
    171 
    172123  class ElementQuery : public Query {
    173124  public:
    174     ElementQuery(std::string title, const element**_target, std::string _description = "");
     125    ElementQuery(std::string title, const element**_target);
    175126    virtual ~ElementQuery();
    176127    virtual bool handle()=0;
    … …  
    189140};
    190141
    191 
    192142#endif /* DIALOG_HPP_ */

  • src/UIElements/MainWindow.hpp

    rf941b1 r12872d  
    2525};
    2626
     27/**
     28 * The type of menuPopulators
     29 */
     30typedef void (*MenuMaker)(Menu*,MoleculeListClass*, config*, periodentafel*);
     31
     32/**
     33 * This contains all Functions that are used to create the menus.
     34 * Needs a specific funtion for each menu. All populators will be called
     35 * by the UIFactory upon creation of the main menu. Thus the actuall construction
     36 * of the Menus can be kept independent of the concrete type of UI that is being
     37 * built.
     38 */
     39struct menuPopulaters{
     40  MenuMaker MakeEditMoleculesMenu;
     41};
    2742
    2843#endif /* MAINWINDOW_HPP_ */

  • src/UIElements/TextDialog.cpp

    rf941b1 r12872d  
    88#include <iostream>
    99
    10 #include <Descriptors/AtomDescriptor.hpp>
    11 #include <Descriptors/AtomIdDescriptor.hpp>
    12 #include <Descriptors/MoleculeDescriptor.hpp>
    13 #include <Descriptors/MoleculeIdDescriptor.hpp>
    1410#include "UIElements/TextDialog.hpp"
    1511
    1612#include "World.hpp"
    1713#include "periodentafel.hpp"
     14#include "atom.hpp"
     15#include "molecule.hpp"
    1816#include "log.hpp"
    1917#include "verbose.hpp"
    2018
    21 #include "atom.hpp"
    22 #include "element.hpp"
    23 #include "molecule.hpp"
    24 #include "vector.hpp"
    25 
    2619using namespace std;
    2720
    … …  
    3629
    3730
    38 void TextDialog::queryEmpty(const char* title, string description){
    39   registerQuery(new EmptyTextQuery(title,description));
    40 }
    41 
    42 void TextDialog::queryBoolean(const char* title, bool* target, string description){
    43   registerQuery(new BooleanTextQuery(title,target,description));
    44 }
    45 
    46 void TextDialog::queryInt(const char* title, int* target, string description){
    47   registerQuery(new IntTextQuery(title,target,description));
    48 }
    49 
    50 void TextDialog::queryDouble(const char* title, double* target, string description){
    51   registerQuery(new DoubleTextQuery(title,target,description));
    52 }
    53 
    54 void TextDialog::queryString(const char* title, string* target, string description){
    55   registerQuery(new StringTextQuery(title,target,description));
    56 }
    57 
    58 void TextDialog::queryAtom(const char* title, atom **target, string description) {
    59   registerQuery(new AtomTextQuery(title,target,description));
    60 }
    61 
    62 void TextDialog::queryMolecule(const char* title, molecule **target, string description) {
    63   registerQuery(new MoleculeTextQuery(title,target,description));
    64 }
    65 
    66 void TextDialog::queryVector(const char* title, Vector *target,const double *const cellSize, bool check, string description) {
    67   registerQuery(new VectorTextQuery(title,target,cellSize,check,description));
    68 }
    69 
    70 void TextDialog::queryBox(const char* title,double ** const cellSize, string description) {
    71   registerQuery(new BoxTextQuery(title,cellSize,description));
    72 }
    73 
    74 void TextDialog::queryElement(const char* title, const element **target, string description){
    75   registerQuery(new ElementTextQuery(title,target,description));
     31void TextDialog::queryInt(const char* title, int* target){
     32  registerQuery(new IntTextQuery(title,target));
     33}
     34
     35void TextDialog::queryDouble(const char* title, double* target){
     36  registerQuery(new DoubleTextQuery(title,target));
     37}
     38
     39void TextDialog::queryString(const char* title, string* target){
     40  registerQuery(new StringTextQuery(title,target));
     41}
     42
     43void TextDialog::queryMolecule(const char* title, molecule **target, MoleculeListClass *molecules) {
     44  registerQuery(new MoleculeTextQuery(title,target,molecules));
     45}
     46
     47void TextDialog::queryVector(const char* title, Vector *target,const double *const cellSize, bool check) {
     48  registerQuery(new VectorTextQuery(title,target,cellSize,check));
     49}
     50
     51void TextDialog::queryElement(const char* title, const element **target){
     52  registerQuery(new ElementTextQuery(title,target));
    7653}
    7754
    7855/************************** Query Infrastructure ************************/
    7956
    80 TextDialog::EmptyTextQuery::EmptyTextQuery(string title, std::string _description) :
    81     Dialog::EmptyQuery(title,_description)
    82 {}
    83 
    84 TextDialog::EmptyTextQuery::~EmptyTextQuery() {}
    85 
    86 bool TextDialog::EmptyTextQuery::handle() {
    87   cout << "Message of " << getTitle() << ":\n" << getDescription() << "\n";
    88   return true;
    89 }
    90 
    91 TextDialog::IntTextQuery::IntTextQuery(string title, int * _target, std::string _description) :
    92     Dialog::IntQuery(title,_target,_description)
     57TextDialog::IntTextQuery::IntTextQuery(string title,int *_target) :
     58    Dialog::IntQuery(title,_target)
    9359{}
    9460
    … …  
    11379}
    11480
    115 TextDialog::BooleanTextQuery::BooleanTextQuery(string title, bool * _target, std::string _description) :
    116     Dialog::BooleanQuery(title,_target,_description)
    117 {}
    118 
    119 TextDialog::BooleanTextQuery::~BooleanTextQuery() {}
    120 
    121 bool 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 
    144 TextDialog::StringTextQuery::StringTextQuery(string title,string *_target, std::string _description) :
    145     Dialog::StringQuery(title,_target,_description)
     81TextDialog::StringTextQuery::StringTextQuery(string title,string *_target) :
     82    Dialog::StringQuery(title,_target)
    14683{}
    14784
    … …  
    15491}
    15592
    156 TextDialog::DoubleTextQuery::DoubleTextQuery(string title,double *_target, std::string _description) :
    157     Dialog::DoubleQuery(title,_target,_description)
     93TextDialog::DoubleTextQuery::DoubleTextQuery(string title,double *_target) :
     94    Dialog::DoubleQuery(title,_target)
    15895{}
    15996
    … …  
    177114}
    178115
    179 TextDialog::AtomTextQuery::AtomTextQuery(string title, atom **_target, std::string _description) :
    180     Dialog::AtomQuery(title,_target,_description)
    181 {}
    182 
    183 TextDialog::AtomTextQuery::~AtomTextQuery() {}
    184 
    185 bool 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 
    211 TextDialog::MoleculeTextQuery::MoleculeTextQuery(string title, molecule **_target, std::string _description) :
    212     Dialog::MoleculeQuery(title,_target,_description)
     116TextDialog::MoleculeTextQuery::MoleculeTextQuery(string title, molecule **_target, MoleculeListClass *_molecules) :
     117    Dialog::MoleculeQuery(title,_target,_molecules)
    213118{}
    214119
    … …  
    230135    }
    231136
    232     tmp = World::getInstance().getMolecule(MoleculeById(idxOfMol));
     137    tmp = molecules->ReturnIndex(idxOfMol);
    233138    if(!tmp && idxOfMol!=-1){
    234139      Log() << Verbose(0) << "Invalid Molecule Index" << endl;
    … …  
    241146}
    242147
    243 TextDialog::VectorTextQuery::VectorTextQuery(std::string title, Vector *_target, const double *const _cellSize, bool _check, std::string _description) :
    244     Dialog::VectorQuery(title,_target,_cellSize,_check,_description)
     148TextDialog::VectorTextQuery::VectorTextQuery(std::string title, Vector *_target, const double *const _cellSize, bool _check) :
     149    Dialog::VectorQuery(title,_target,_cellSize,_check)
    245150{}
    246151
    … …  
    263168}
    264169
    265 TextDialog::BoxTextQuery::BoxTextQuery(std::string title, double ** const _cellSize, std::string _description) :
    266     Dialog::BoxQuery(title,_cellSize,_description)
    267 {}
    268 
    269 TextDialog::BoxTextQuery::~BoxTextQuery()
    270 {}
    271 
    272 bool 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 }
    282 
    283 TextDialog::ElementTextQuery::ElementTextQuery(std::string title, const element **target, std::string _description) :
    284     Dialog::ElementQuery(title,target,_description)
     170
     171TextDialog::ElementTextQuery::ElementTextQuery(std::string title, const element **target) :
     172    Dialog::ElementQuery(title,target)
    285173{}
    286174

  • src/UIElements/TextDialog.hpp

    rf941b1 r12872d  
    1313#include "UIElements/Dialog.hpp"
    1414
    15 class atom;
    16 class element;
    17 class molecule;
    18 class Vector;
    19 
    2015class TextDialog : public Dialog
    2116{
    … …  
    2419  virtual ~TextDialog();
    2520
    26   virtual void queryEmpty(const char *, std::string = "");
    27   virtual void queryBoolean(const char *, bool *, std::string = "");
    28   virtual void queryInt(const char *, int *, std::string = "");
    29   virtual void queryString(const char*, std::string *, std::string = "");
    30   virtual void queryDouble(const char*, double*, std::string = "");
    31   virtual void queryAtom(const char*,atom**,std::string = "");
    32   virtual void queryMolecule(const char*,molecule**,std::string = "");
    33   virtual void queryVector(const char*,Vector *,const double * const,bool, std::string = "");
    34   virtual void queryBox(const char*,double ** const, std::string = "");
    35   virtual void queryElement(const char*,const element **, std::string = "");
     21  virtual void queryInt(const char *, int *);
     22  virtual void queryString(const char*, std::string *);
     23  virtual void queryDouble(const char*, double*);
     24  virtual void queryMolecule(const char*,molecule**,MoleculeListClass*);
     25  virtual void queryVector(const char*,Vector *,const double * const,bool);
     26  virtual void queryElement(const char*,const element **);
    3627
    3728protected:
    3829  // specialized stuff for text queries
    39   class EmptyTextQuery : public Dialog::EmptyQuery {
    40   public:
    41     EmptyTextQuery(std::string title, std::string _description = NULL);
    42     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();
    50     virtual bool handle();
    51   };
    52 
    5330  class IntTextQuery : public Dialog::IntQuery {
    5431  public:
    55     IntTextQuery(std::string title, int *_target, std::string _description = NULL);
     32    IntTextQuery(std::string title, int *_target);
    5633    virtual ~IntTextQuery();
    5734    virtual bool handle();
    … …  
    6037  class DoubleTextQuery : public Dialog::DoubleQuery {
    6138  public:
    62     DoubleTextQuery(std::string title, double *_target, std::string _description = NULL);
     39    DoubleTextQuery(std::string title, double *_target);
    6340    virtual ~DoubleTextQuery();
    6441    virtual bool handle();
    … …  
    6744  class StringTextQuery : public Dialog::StringQuery {
    6845  public:
    69     StringTextQuery(std::string title, std::string *_target, std::string _description = NULL);
     46    StringTextQuery(std::string title, std::string *_target);
    7047    virtual ~StringTextQuery();
    71     virtual bool handle();
    72   };
    73 
    74   class AtomTextQuery : public Dialog::AtomQuery {
    75   public:
    76     AtomTextQuery(std::string title, atom **_target, std::string _description = NULL);
    77     virtual ~AtomTextQuery();
    7848    virtual bool handle();
    7949  };
    … …  
    8151  class MoleculeTextQuery : public Dialog::MoleculeQuery {
    8252  public:
    83     MoleculeTextQuery(std::string title, molecule **_target, std::string _description = NULL);
     53    MoleculeTextQuery(std::string title, molecule **_target, MoleculeListClass *_molecules);
    8454    virtual ~MoleculeTextQuery();
    8555    virtual bool handle();
    … …  
    8858  class VectorTextQuery : public Dialog::VectorQuery {
    8959  public:
    90     VectorTextQuery(std::string title,Vector *_target,const double *const _cellSize,bool _check, std::string _description = NULL);
     60    VectorTextQuery(std::string title,Vector *_target,const double *const _cellSize,bool _check);
    9161    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();
    9962    virtual bool handle();
    10063  };
    … …  
    10265  class ElementTextQuery : public Dialog::ElementQuery {
    10366  public:
    104     ElementTextQuery(std::string title, const element **_target, std::string _description = NULL);
     67    ElementTextQuery(std::string title, const element **_target);
    10568    virtual ~ElementTextQuery();
    10669    virtual bool handle();

  • src/UIElements/TextUIFactory.cpp

    rf941b1 r12872d  
    2727}
    2828
    29 MainWindow* TextUIFactory::makeMainWindow() {
    30   return new TextWindow();
     29MainWindow* TextUIFactory::makeMainWindow(menuPopulaters populaters,MoleculeListClass *molecules, config *configuration, periodentafel *periode, char *ConfigFileName) {
     30  return new TextWindow(populaters,molecules,configuration,periode,ConfigFileName);
    3131}
    3232

  • src/UIElements/TextUIFactory.hpp

    rf941b1 r12872d  
    1919
    2020  virtual Dialog* makeDialog();
    21   virtual MainWindow* makeMainWindow();
     21  virtual MainWindow* makeMainWindow(menuPopulaters,MoleculeListClass *, config *, periodentafel *, char *);
    2222
    2323protected:

  • src/UIElements/TextWindow.cpp

    rf941b1 r12872d  
    2727#include "molecule.hpp"
    2828#include "periodentafel.hpp"
    29 #include "World.hpp"
    3029
    3130#include "Legacy/oldmenu.hpp"
    … …  
    3938#include "UIElements/TextStatusIndicator.hpp"
    4039#include "Actions/MethodAction.hpp"
    41 #include "Actions/MoleculeAction/ChangeNameAction.hpp"
    4240#include "Actions/ErrorAction.hpp"
    4341#include "Actions/ActionRegistry.hpp"
    … …  
    5048
    5149// TODO: see what code can be moved to a base class for Graphic and Text Windows
    52 TextWindow::TextWindow()
     50TextWindow::TextWindow(menuPopulaters populaters,MoleculeListClass *molecules, config *configuration, periodentafel *periode, char *ConfigFileName)
    5351{
    54   MoleculeListClass *molecules = World::getInstance().getMolecules();
    55   config *configuration = World::getInstance().getConfig();
    56   periodentafel *periode = World::getInstance().getPeriode();
    57   char *ConfigFileName = NULL;
    5852  old_menu = new oldmenu;
    5953
    … …  
    107101  // call all functions used to build the submenus
    108102
    109   populateEditMoleculesMenu(editMoleculesMenu);
     103  populaters.MakeEditMoleculesMenu(editMoleculesMenu,molecules,configuration,periode);
    110104
    111105  Action *returnFromEditMoleculeAction = new TextMenu::LeaveAction(editMoleculesMenu);
    … …  
    131125  main_menu->display();
    132126}
    133 
    134 void TextWindow::populateEditMoleculesMenu(Menu* editMoleculesMenu)
    135 {
    136   MoleculeListClass *molecules = World::getInstance().getMolecules();
    137   periodentafel *periode = World::getInstance().getPeriode();
    138 
    139   // build the EditMoleculesMenu
    140   Action *createMoleculeAction = new MethodAction("createMoleculeAction",boost::bind(&MoleculeListClass::createNewMolecule,molecules,periode));
    141   new ActionMenuItem('c',"create new molecule",editMoleculesMenu,createMoleculeAction);
    142 
    143   Action *loadMoleculeAction = new MethodAction("loadMoleculeAction",boost::bind(&MoleculeListClass::loadFromXYZ,molecules,periode));
    144   new ActionMenuItem('l',"load molecule from xyz file",editMoleculesMenu,loadMoleculeAction);
    145 
    146   Action *changeFilenameAction = new MoleculeChangeNameAction();
    147   new ActionMenuItem('n',"change molecule's name",editMoleculesMenu,changeFilenameAction);
    148 
    149   Action *giveFilenameAction = new MethodAction("giveFilenameAction",boost::bind(&MoleculeListClass::setMoleculeFilename,molecules));
    150   new ActionMenuItem('N',"give molecules filename",editMoleculesMenu,giveFilenameAction);
    151 
    152   Action *parseAtomsAction = new MethodAction("parseAtomsAction",boost::bind(&MoleculeListClass::parseXYZIntoMolecule,molecules));
    153   new ActionMenuItem('p',"parse atoms in xyz file into molecule",editMoleculesMenu,parseAtomsAction);
    154 
    155   Action *eraseMoleculeAction = new MethodAction("eraseMoleculeAction",boost::bind(&MoleculeListClass::eraseMolecule,molecules));
    156   new ActionMenuItem('r',"remove a molecule",editMoleculesMenu,eraseMoleculeAction);
    157 
    158 }

  • src/UIElements/TextWindow.hpp

    rf941b1 r12872d  
    1717class TextStatusIndicator;
    1818
    19 
    2019class TextWindow : public MainWindow
    2120{
    2221public:
    23   TextWindow();
     22  TextWindow(menuPopulaters,MoleculeListClass *, config *, periodentafel *, char *);
    2423  virtual ~TextWindow();
    2524
    2625  virtual void display();
    2726private:
    28   // populaters
    29   void populateEditMoleculesMenu(Menu* editMoleculesMenu);
    30 
    3127  TextMenu *main_menu;
    3228

  • src/UIElements/UIFactory.cpp

    rf941b1 r12872d  
    1313// all factories that can be used:
    1414#include "UIElements/TextUIFactory.hpp"
    15 #include "UIElements/CommandLineUIFactory.hpp"
    1615
    1716UIFactory::UIFactory()
    … …  
    3130      setInstance(new TextUIFactory());
    3231      break;
    33     case CommandLine:
    34       setInstance(new CommandLineUIFactory());
    35       break;
    3632
    3733    default:

  • src/UIElements/UIFactory.hpp

    rf941b1 r12872d  
    1111class MainWindow;
    1212class Dialog;
    13 class DialogDescription;
     13
     14class MoleculeListClass;
     15class config;
     16class periodentafel;
     17
     18struct menuPopulaters;
    1419
    1520#include "Patterns/Singleton.hpp"
    … …  
    2631
    2732public:
    28   enum InterfaceTypes {Text, CommandLine};
     33  enum InterfaceTypes {Text};
    2934  virtual ~UIFactory();
    3035
    … …  
    3237   * Produce some kind of main window, of whichever type was chosen when the factory was created
    3338   */
    34   virtual MainWindow* makeMainWindow()=0;
     39  virtual MainWindow* makeMainWindow(menuPopulaters,MoleculeListClass *, config *, periodentafel *, char *)=0;
    3540
    3641  /**

  • src/World.cpp

    rf941b1 r12872d  
    99
    1010#include "atom.hpp"
    11 #include "config.hpp"
    1211#include "molecule.hpp"
    1312#include "periodentafel.hpp"
    … …  
    2827}
    2928
    30 config *&World::getConfig(){
    31   return configuration;
    32 }
    33 
    3429// Atoms
    3530
    … …  
    5853std::vector<molecule*> World::getAllMolecules(MoleculeDescriptor descriptor){
    5954  return descriptor.findAll();
    60 }
    61 
    62 std::vector<molecule*> World::getAllMolecules(){
    63   return getAllMolecules(AllMolecules());
    6455}
    6556
    … …  
    276267World::World() :
    277268    periode(new periodentafel),
    278     configuration(new config),
    279269    atoms(),
    280270    currAtomId(0),
    … …  
    302292  delete molecules_deprecated;
    303293  delete periode;
    304   delete configuration;
    305294  MoleculeSet::iterator molIter;
    306295  for(molIter=molecules.begin();molIter!=molecules.end();++molIter){

  • src/World.hpp

    rf941b1 r12872d  
    3030
    3131// forward declarations
    32 class config;
    3332class periodentafel;
    3433class MoleculeListClass;
    … …  
    7675
    7776  /**
    78    * returns the configuration for the world.
    79    */
    80   config *&getConfig();
    81 
    82   /**
    8377   * returns the first atom that matches a given descriptor.
    8478   * Do not rely on ordering for descriptors that match more than one atom.
    … …  
    115109   */
    116110  std::vector<molecule*> getAllMolecules(MoleculeDescriptor descriptor);
    117   std::vector<molecule*> getAllMolecules();
    118111
    119112  /**
    … …  
    241234
    242235  periodentafel *periode;
    243   config *configuration;
    244236  static double *cell_size;
    245237  static char *defaultName;

  • src/atom_bondedparticle.cpp

    rf941b1 r12872d  
    7474      *BondFile << nr << "\t" << (*Runner)->GetOtherAtom(this)->nr << "\n";
    7575};
    76 
    77 /**
    78  * Adds a bond between this bonded particle and another. Does nothing if this
    79  * bond already exists.
    80  *
    81  * \param bonding partner
    82  */
    83 void BondedParticle::addBond(BondedParticle* Partner) {
    84   if (IsBondedTo(Partner)) {
    85     return;
    86   }
    87 
    88   bond* newBond = new bond((atom*) this, (atom*) Partner, 1, 0);
    89   RegisterBond(newBond);
    90   Partner->RegisterBond(newBond);
    91 }
    9276
    9377/** Puts a given bond into atom::ListOfBonds.

  • src/atom_bondedparticle.hpp

    rf941b1 r12872d  
    3737  virtual ~BondedParticle();
    3838
    39   void addBond(BondedParticle* Partner);
    4039  bool RegisterBond(bond *Binder);
    4140  bool UnregisterBond(bond *Binder);

  • src/atom_particleinfo.cpp

    rf941b1 r12872d  
    1616    nr(pointer->nr),
    1717    Name(pointer->Name)
    18     {
    19       if (Name == NULL)
    20         Name = " ";
    21     }
     18    {}
    2219
    2320

  • src/bond.cpp

    rf941b1 r12872d  
    1515/** Empty Constructor for class bond.
    1616 */
    17 bond::bond()
    18   : leftatom(NULL), rightatom(NULL), previous(NULL), next(NULL), HydrogenBond(0),
    19     BondDegree(0), nr(-1), Cyclic(false), Type(Undetermined), Used(white)
     17bond::bond() : leftatom(NULL), rightatom(NULL), previous(NULL), next(NULL), HydrogenBond(0), BondDegree(0), nr(-1), Cyclic(false), Type(Undetermined), Used(white)
    2018{
    2119};
    … …  
    2725 * \param number increasing index
    2826 */
    29 bond::bond(atom *left, atom *right, const int degree, const int number)
    30   : leftatom(left), rightatom(right), previous(NULL), next(NULL), HydrogenBond(0),
    31     BondDegree(degree), nr(number), Cyclic(false), Type(Undetermined), Used(white)
     27bond::bond(atom *left, atom *right, const int degree, const int number) : leftatom(left), rightatom(right), previous(NULL), next(NULL), HydrogenBond(0), BondDegree(degree), nr(number), Cyclic(false), Type(Undetermined), Used(white)
    3228{
    3329  if ((left != NULL) && (right != NULL)) {

  • src/bondgraph.hpp

    rf941b1 r12872d  
    2727
    2828class molecule;
    29 class BondedParticle;
     29class periodentafel;
    3030class MatrixContainer;
    3131

  • src/builder.cpp

    rf941b1 r12872d  
    6060#include "bondgraph.hpp"
    6161#include "boundary.hpp"
    62 #include "CommandLineParser.hpp"
    6362#include "config.hpp"
    6463#include "element.hpp"
    … …  
    7776#include "Actions/ActionRegistry.hpp"
    7877#include "Actions/ActionHistory.hpp"
    79 #include "Actions/MapOfActions.hpp"
    8078#include "Actions/MethodAction.hpp"
    81 #include "Actions/MoleculeAction/ChangeNameAction.hpp"
     79#include "Actions/small_actions.hpp"
    8280#include "World.hpp"
    8381#include "version.h"
    … …  
    14811479
    14821480/** Parses the command line options.
    1483  * Note that this function is from now on transitional. All commands that are not passed
    1484  * here are handled by CommandLineParser and the actions of CommandLineUIFactory.
    14851481 * \param argc argument count
    14861482 * \param **argv arguments array
    … …  
    14901486 * \param *ConfigFileName pointer to config file name in **argv
    14911487 * \param *PathToDatabases pointer to db's path in **argv
    1492  * \param &ArgcList list of arguments that we do not parse here
    14931488 * \return exit code (0 - successful, all else - something's wrong)
    14941489 */
    1495 static int ParseCommandLineOptions(int argc, char **argv, MoleculeListClass *&molecules, periodentafel *&periode,
    1496                                    config& configuration, char *&ConfigFileName, list<int> &ArgcList)
     1490static int ParseCommandLineOptions(int argc, char **argv, MoleculeListClass *&molecules, periodentafel *&periode,\
     1491                                   config& configuration, char *&ConfigFileName)
    14971492{
    14981493  Vector x,y,z,n;  // coordinates for absolute point in cell volume
    … …  
    15121507  molecule *mol = NULL;
    15131508  string BondGraphFileName("\n");
     1509  int verbosity = 0;
    15141510  strncpy(configuration.databasepath, LocalPath, MAXSTRINGSIZE-1);
    15151511
    … …  
    15251521          case 'H':
    15261522          case '?':
    1527             ArgcList.push_back(argptr-1);
    1528             return(1);
     1523            DoLog(0) && (Log() << Verbose(0) << "MoleCuilder suite" << endl << "==================" << endl << endl);
     1524            DoLog(0) && (Log() << Verbose(0) << "Usage: " << argv[0] << "[config file] [-{acefpsthH?vfrp}] [further arguments]" << endl);
     1525            DoLog(0) && (Log() << Verbose(0) << "or simply " << argv[0] << " without arguments for interactive session." << endl);
     1526            DoLog(0) && (Log() << Verbose(0) << "\t-a Z x1 x2 x3\tAdd new atom of element Z at coordinates (x1,x2,x3)." << endl);
     1527            DoLog(0) && (Log() << Verbose(0) << "\t-A <source>\tCreate adjacency list from bonds parsed from 'dbond'-style file." <<endl);
     1528            DoLog(0) && (Log() << Verbose(0) << "\t-b xx xy xz yy yz zz\tCenter atoms in domain with given symmetric matrix of (xx,xy,xz,yy,yz,zz)." << endl);
     1529            DoLog(0) && (Log() << Verbose(0) << "\t-B xx xy xz yy yz zz\tBound atoms by domain with given symmetric matrix of (xx,xy,xz,yy,yz,zz)." << endl);
     1530            DoLog(0) && (Log() << Verbose(0) << "\t-c x1 x2 x3\tCenter atoms in domain with a minimum distance to boundary of (x1,x2,x3)." << endl);
     1531            DoLog(0) && (Log() << Verbose(0) << "\t-C <type> [params] <output> <bin output> <BinWidth> <BinStart> <BinEnd>\tPair Correlation analysis." << endl);
     1532            DoLog(0) && (Log() << Verbose(0) << "\t-d x1 x2 x3\tDuplicate cell along each axis by given factor." << endl);
     1533            DoLog(0) && (Log() << Verbose(0) << "\t-D <bond distance>\tDepth-First-Search Analysis of the molecule, giving cycles and tree/back edges." << endl);
     1534            DoLog(0) && (Log() << Verbose(0) << "\t-e <file>\tSets the databases path to be parsed (default: ./)." << endl);
     1535            DoLog(0) && (Log() << Verbose(0) << "\t-E <id> <Z>\tChange atom <id>'s element to <Z>, <id> begins at 0." << endl);
     1536            DoLog(0) && (Log() << Verbose(0) << "\t-f <dist> <order>\tFragments the molecule in BOSSANOVA manner (with/out rings compressed) and stores config files in same dir as config (return code 0 - fragmented, 2 - no fragmentation necessary)." << endl);
     1537            DoLog(0) && (Log() << Verbose(0) << "\t-F <xyz of filler> <dist_x> <dist_y> <dist_z> <epsilon> <randatom> <randmol> <DoRotate>\tFilling Box with water molecules." << endl);
     1538            DoLog(0) && (Log() << Verbose(0) << "\t-FF <MaxDistance> <xyz of filler> <dist_x> <dist_y> <dist_z> <epsilon> <randatom> <randmol> <DoRotate>\tFilling Box with water molecules." << endl);
     1539            DoLog(0) && (Log() << Verbose(0) << "\t-g <file>\tParses a bond length table from the given file." << endl);
     1540            DoLog(0) && (Log() << Verbose(0) << "\t-h/-H/-?\tGive this help screen." << endl);
     1541            DoLog(0) && (Log() << Verbose(0) << "\t-I\t Dissect current system of molecules into a set of disconnected (subgraphs of) molecules." << endl);
     1542            DoLog(0) && (Log() << Verbose(0) << "\t-j\t<path> Store all bonds to file." << endl);
     1543            DoLog(0) && (Log() << Verbose(0) << "\t-J\t<path> Store adjacency per atom to file." << endl);
     1544            DoLog(0) && (Log() << Verbose(0) << "\t-L <step0> <step1> <prefix>\tStore a linear interpolation between two configurations <step0> and <step1> into single config files with prefix <prefix> and as Trajectories into the current config file." << endl);
     1545            DoLog(0) && (Log() << Verbose(0) << "\t-m <0/1>\tCalculate (0)/ Align in(1) PAS with greatest EV along z axis." << endl);
     1546            DoLog(0) && (Log() << Verbose(0) << "\t-M <basis>\tSetting basis to store to MPQC config files." << endl);
     1547            DoLog(0) && (Log() << Verbose(0) << "\t-n\tFast parsing (i.e. no trajectories are looked for)." << endl);
     1548            DoLog(0) && (Log() << Verbose(0) << "\t-N <radius> <file>\tGet non-convex-envelope." << endl);
     1549            DoLog(0) && (Log() << Verbose(0) << "\t-o <out>\tGet volume of the convex envelope (and store to tecplot file)." << endl);
     1550            DoLog(0) && (Log() << Verbose(0) << "\t-O\tCenter atoms in origin." << endl);
     1551            DoLog(0) && (Log() << Verbose(0) << "\t-p <file>\tParse given xyz file and create raw config file from it." << endl);
     1552            DoLog(0) && (Log() << Verbose(0) << "\t-P <file>\tParse given forces file and append as an MD step to config file via Verlet." << endl);
     1553            DoLog(0) && (Log() << Verbose(0) << "\t-r <id>\t\tRemove an atom with given id." << endl);
     1554            DoLog(0) && (Log() << Verbose(0) << "\t-R <id> <radius>\t\tRemove all atoms out of sphere around a given one." << endl);
     1555            DoLog(0) && (Log() << Verbose(0) << "\t-s x1 x2 x3\tScale all atom coordinates by this vector (x1,x2,x3)." << endl);
     1556            DoLog(0) && (Log() << Verbose(0) << "\t-S <file> Store temperatures from the config file in <file>." << endl);
     1557            DoLog(0) && (Log() << Verbose(0) << "\t-t x1 x2 x3\tTranslate all atoms by this vector (x1,x2,x3)." << endl);
     1558            DoLog(0) && (Log() << Verbose(0) << "\t-T x1 x2 x3\tTranslate periodically all atoms by this vector (x1,x2,x3)." << endl);
     1559            DoLog(0) && (Log() << Verbose(0) << "\t-u rho\tsuspend in water solution and output necessary cell lengths, average density rho and repetition." << endl);
     1560            DoLog(0) && (Log() << Verbose(0) << "\t-v\t\tsets verbosity (more is more)." << endl);
     1561            DoLog(0) && (Log() << Verbose(0) << "\t-V\t\tGives version information." << endl);
     1562            DoLog(0) && (Log() << Verbose(0) << "\t-X\t\tset default name of a molecule." << endl);
     1563            DoLog(0) && (Log() << Verbose(0) << "Note: config files must not begin with '-' !" << endl);
     1564            return (1);
    15291565            break;
    15301566          case 'v':
    1531             ArgcList.push_back(argptr-1);
    1532             return(1);
     1567            while (argv[argptr-1][verbosity+1] == 'v') {
     1568              verbosity++;
     1569            }
     1570            setVerbosity(verbosity);
     1571            DoLog(0) && (Log() << Verbose(0) << "Setting verbosity to " << verbosity << "." << endl);
    15331572            break;
    15341573          case 'V':
    1535             ArgcList.push_back(argptr-1);
    1536             ArgcList.push_back(argptr);
    1537             argptr++;
     1574            DoLog(0) && (Log() << Verbose(0) << argv[0] << " " << VERSIONSTRING << endl);
     1575            DoLog(0) && (Log() << Verbose(0) << "Build your own molecule position set." << endl);
     1576            return (1);
    15381577            break;
    15391578          case 'B':
    … …  
    24722511};
    24732512
     2513/***************************************** Functions used to build all menus **********************/
     2514
     2515void populateEditMoleculesMenu(Menu* editMoleculesMenu,MoleculeListClass *molecules, config *configuration, periodentafel *periode){
     2516  // build the EditMoleculesMenu
     2517  Action *createMoleculeAction = new MethodAction("createMoleculeAction",boost::bind(&MoleculeListClass::createNewMolecule,molecules,periode));
     2518  new ActionMenuItem('c',"create new molecule",editMoleculesMenu,createMoleculeAction);
     2519
     2520  Action *loadMoleculeAction = new MethodAction("loadMoleculeAction",boost::bind(&MoleculeListClass::loadFromXYZ,molecules,periode));
     2521  new ActionMenuItem('l',"load molecule from xyz file",editMoleculesMenu,loadMoleculeAction);
     2522
     2523  Action *changeFilenameAction = new ChangeMoleculeNameAction(molecules);
     2524  new ActionMenuItem('n',"change molecule's name",editMoleculesMenu,changeFilenameAction);
     2525
     2526  Action *giveFilenameAction = new MethodAction("giveFilenameAction",boost::bind(&MoleculeListClass::setMoleculeFilename,molecules));
     2527  new ActionMenuItem('N',"give molecules filename",editMoleculesMenu,giveFilenameAction);
     2528
     2529  Action *parseAtomsAction = new MethodAction("parseAtomsAction",boost::bind(&MoleculeListClass::parseXYZIntoMolecule,molecules));
     2530  new ActionMenuItem('p',"parse atoms in xyz file into molecule",editMoleculesMenu,parseAtomsAction);
     2531
     2532  Action *eraseMoleculeAction = new MethodAction("eraseMoleculeAction",boost::bind(&MoleculeListClass::eraseMolecule,molecules));
     2533  new ActionMenuItem('r',"remove a molecule",editMoleculesMenu,eraseMoleculeAction);
     2534
     2535}
     2536
     2537
    24742538/********************************************** Main routine **************************************/
    24752539
    2476 void cleanUp(){
     2540void cleanUp(config *configuration){
     2541  UIFactory::purgeInstance();
    24772542  World::purgeInstance();
     2543  delete(configuration);
    24782544  Log() << Verbose(0) <<  "Maximum of allocated memory: "
    24792545    << MemoryUsageObserver::getInstance()->getMaximumUsedMemory() << endl;
    … …  
    24832549  logger::purgeInstance();
    24842550  errorLogger::purgeInstance();
    2485   UIFactory::purgeInstance();
    2486   MapOfActions::purgeInstance();
    2487   CommandLineParser::purgeInstance();
    24882551  ActionRegistry::purgeInstance();
    24892552  ActionHistory::purgeInstance();
    … …  
    24922555int main(int argc, char **argv)
    24932556{
    2494     config *configuration = World::getInstance().getConfig();
     2557    molecule *mol = NULL;
     2558    config *configuration = new config;
    24952559    Vector x, y, z, n;
    24962560    ifstream test;
    24972561    ofstream output;
    24982562    string line;
    2499     char **Arguments = NULL;
    2500     int ArgcSize = 0;
    2501     bool ArgumentsCopied = false;
     2563    char *ConfigFileName = NULL;
     2564    int j;
    25022565
    25032566    cout << ESPACKVersion << endl;
    … …  
    25062569    // need to init the history before any action is created
    25072570    ActionHistory::init();
    2508 
    2509     // Parse command line options and if present create respective UI
     2571    /* structure of ParseCommandLineOptions will be refactored later */
     2572    j = ParseCommandLineOptions(argc, argv,  World::getInstance().getMolecules(), World::getInstance().getPeriode(), *configuration, ConfigFileName);
     2573    switch (j){
     2574        case 255:
     2575        case 2:
     2576        case 1:
     2577            cleanUp(configuration);
     2578            return (j == 1 ? 0 : j);
     2579        default:
     2580            break;
     2581    }
     2582    if(World::getInstance().numMolecules() == 0){
     2583        mol = World::getInstance().createMolecule();
     2584        World::getInstance().getMolecules()->insert(mol);
     2585        cout << "Molecule created" << endl;
     2586        if(World::getInstance().getDomain()[0] == 0.){
     2587            Log() << Verbose(0) << "enter lower tridiagonal form of basis matrix" << endl << endl;
     2588            for(int i = 0;i < 6;i++){
     2589                Log() << Verbose(1) << "Cell size" << i << ": ";
     2590                cin >> World::getInstance().getDomain()[i];
     2591            }
     2592        }
     2593        mol->ActiveFlag = true;
     2594    }
     2595
    25102596    {
    2511       list<int> ArgcList;
    2512       ArgcList.push_back(0); // push back program!
    2513       ArgcList.push_back(1); // push back config file name
    2514       char ConfigFileName[MAXSTRINGSIZE];
    2515       // handle arguments by ParseCommandLineOptions()
    2516       ParseCommandLineOptions(argc,argv,World::getInstance().getMolecules(),World::getInstance().getPeriode(),*World::getInstance().getConfig(), (char *&)ConfigFileName, ArgcList);
    2517       // copy all remaining arguments to a new argv
    2518       Arguments = Malloc<char *>(ArgcList.size(), "main - **Arguments");
    2519       cout << "The following arguments are handled by CommandLineParser: ";
    2520       for (list<int>::iterator ArgcRunner = ArgcList.begin(); ArgcRunner != ArgcList.end(); ++ArgcRunner) {
    2521         Arguments[ArgcSize] = Malloc<char>(strlen(argv[*ArgcRunner])+2, "main - *Arguments[]");
    2522         strcpy(Arguments[ArgcSize], argv[*ArgcRunner]);
    2523         cout << " " << argv[*ArgcRunner];
    2524         ArgcSize++;
    2525       }
    2526       cout << endl;
    2527       ArgumentsCopied = true;
    2528       // handle remaining arguments by CommandLineParser
    2529       MapOfActions::getInstance().AddOptionsToParser();
    2530       CommandLineParser::getInstance().Run(ArgcSize,Arguments);
    2531       if (!CommandLineParser::getInstance().isEmpty()) {
    2532         DoLog(0) && (Log() << Verbose(0) << "Setting UI to CommandLine." << endl);
    2533         UIFactory::makeUserInterface(UIFactory::CommandLine);
    2534       } else {
    2535         DoLog(0) && (Log() << Verbose(0) << "Setting UI to Text." << endl);
    2536         UIFactory::makeUserInterface(UIFactory::Text);
    2537       }
    2538     }
    2539 
    2540     {
    2541       MainWindow *mainWindow = UIFactory::getInstance().makeMainWindow();
     2597      cout << ESPACKVersion << endl;
     2598
     2599      setVerbosity(0);
     2600
     2601      menuPopulaters populaters;
     2602      populaters.MakeEditMoleculesMenu = populateEditMoleculesMenu;
     2603
     2604      UIFactory::makeUserInterface(UIFactory::Text);
     2605      MainWindow *mainWindow = UIFactory::getInstance().makeMainWindow(populaters,World::getInstance().getMolecules(), configuration, World::getInstance().getPeriode(), ConfigFileName);
    25422606      mainWindow->display();
    25432607      delete mainWindow;
    … …  
    25502614        Log() << Verbose(0) << "Saving of elements.db failed." << endl;
    25512615
    2552   // free the new argv
    2553   if (ArgumentsCopied) {
    2554     for (int i=0; i<ArgcSize;i++)
    2555       Free(&Arguments[i]);
    2556     Free(&Arguments);
    2557   }
    2558 
    2559   cleanUp();
     2616  cleanUp(configuration);
     2617
    25602618  Memory::getState();
    25612619  return (0);

  • src/molecule.hpp

    rf941b1 r12872d  
    3535#include "Patterns/Observer.hpp"
    3636#include "Patterns/Cacheable.hpp"
    37 
    38 #include "Descriptors/MoleculeDescriptor_impl.hpp"
    3937
    4038/****************************************** forward declarations *****************************/

  • src/unittests/Makefile.am

    rf941b1 r12872d  
    1 # PLEASE adhere to the alphabetical ordering in this Makefile!
    2 # Also indentation by a single tab
    3 
    41INCLUDES = -I$(top_srcdir)/src
    52
    … …  
    3532  PlaneUnittest \
    3633  ObserverTest \
    37   ParserUnitTest \
    3834  SingletonTest \
    3935  StackClassUnitTest \
    … …  
    7773  PlaneUnittest.cpp \
    7874  ObserverTest.cpp \
    79   ParserUnitTest.cpp \
    8075  SingletonTest.cpp \
    8176  stackclassunittest.cpp \
    … …  
    119114 
    120115
     116ActOnAllUnitTest_SOURCES = UnitTestMain.cpp ../test/ActOnAllTest.hpp ActOnAllUnitTest.cpp ActOnAllUnitTest.hpp
     117ActOnAllUnitTest_LDADD = ${ALLLIBS}
     118
     119AnalysisBondsUnitTests_SOURCES = UnitTestMain.cpp analysisbondsunittest.cpp analysisbondsunittest.hpp
     120AnalysisBondsUnitTests_LDADD = ${ALLLIBS}
     121
     122AnalysisCorrelationToPointUnitTest_SOURCES = UnitTestMain.cpp analysis_correlation.hpp AnalysisCorrelationToPointUnitTest.cpp AnalysisCorrelationToPointUnitTest.hpp
     123AnalysisCorrelationToPointUnitTest_LDADD = ${ALLLIBS}
     124
     125AnalysisCorrelationToSurfaceUnitTest_SOURCES = UnitTestMain.cpp analysis_correlation.hpp AnalysisCorrelationToSurfaceUnitTest.cpp AnalysisCorrelationToSurfaceUnitTest.hpp
     126AnalysisCorrelationToSurfaceUnitTest_LDADD = ${ALLLIBS}
     127
     128AnalysisPairCorrelationUnitTest_SOURCES = UnitTestMain.cpp analysis_correlation.hpp AnalysisPairCorrelationUnitTest.cpp AnalysisPairCorrelationUnitTest.hpp
     129AnalysisPairCorrelationUnitTest_LDADD = ${ALLLIBS}
     130
     131atomsCalculationTest_SOURCES = UnitTestMain.cpp atomsCalculationTest.cpp atomsCalculationTest.hpp
     132atomsCalculationTest_LDADD = ${ALLLIBS}
     133
     134BondGraphUnitTest_SOURCES = UnitTestMain.cpp bondgraphunittest.cpp bondgraphunittest.hpp
     135BondGraphUnitTest_LDADD = ${ALLLIBS}
     136
     137CountBondsUnitTest_SOURCES = UnitTestMain.cpp CountBondsUnitTest.cpp CountBondsUnitTest.hpp
     138CountBondsUnitTest_LDADD = ${ALLLIBS}
     139
     140GSLMatrixSymmetricUnitTest_SOURCES = UnitTestMain.cpp gslmatrixsymmetricunittest.cpp gslmatrixsymmetricunittest.hpp
     141GSLMatrixSymmetricUnitTest_LDADD = ${GSLLIBS}
     142
     143GSLMatrixUnitTest_SOURCES = UnitTestMain.cpp gslmatrixunittest.cpp gslmatrixunittest.hpp
     144GSLMatrixUnitTest_LDADD = ${GSLLIBS}
     145
     146GSLVectorUnitTest_SOURCES = UnitTestMain.cpp gslvectorunittest.cpp gslvectorunittest.hpp
     147GSLVectorUnitTest_LDADD = ${GSLLIBS}
     148
     149InfoUnitTest_SOURCES = UnitTestMain.cpp infounittest.cpp infounittest.hpp
     150InfoUnitTest_LDADD = ${ALLLIBS}
     151
     152LinearSystemOfEquationsUnitTest_SOURCES = UnitTestMain.cpp linearsystemofequationsunittest.cpp linearsystemofequationsunittest.hpp
     153LinearSystemOfEquationsUnitTest_LDADD = ${ALLLIBS}
     154
     155LinkedCellUnitTest_SOURCES = UnitTestMain.cpp LinkedCellUnitTest.cpp LinkedCellUnitTest.hpp
     156LinkedCellUnitTest_LDADD = ${ALLLIBS}
     157
     158ListOfBondsUnitTest_SOURCES = UnitTestMain.cpp listofbondsunittest.cpp listofbondsunittest.hpp
     159ListOfBondsUnitTest_LDADD = ${ALLLIBS}
     160
     161LogUnitTest_SOURCES = UnitTestMain.cpp logunittest.cpp logunittest.hpp
     162LogUnitTest_LDADD = ${ALLLIBS}
     163
     164MemoryAllocatorUnitTest_SOURCES = UnitTestMain.cpp memoryallocatorunittest.cpp memoryallocatorunittest.hpp
     165MemoryAllocatorUnitTest_LDADD = ${ALLLIBS}
     166
     167MemoryUsageObserverUnitTest_SOURCES = UnitTestMain.cpp memoryusageobserverunittest.cpp memoryusageobserverunittest.hpp
     168MemoryUsageObserverUnitTest_LDADD = ${ALLLIBS}
     169
     170MoleculeDescriptorTest_SOURCES = UnitTestMain.cpp MoleculeDescriptorTest.cpp MoleculeDescriptorTest.hpp
     171MoleculeDescriptorTest_LDADD = ${ALLLIBS}
     172
     173PlaneUnittest_SOURCES = UnitTestMain.cpp PlaneUnittest.cpp PlaneUnittest.hpp
     174PlaneUnittest_LDADD = ${ALLLIBS}
     175
     176SingletonTest_SOURCES = UnitTestMain.cpp SingletonTest.cpp SingletonTest.hpp
     177SingletonTest_LDADD = $(BOOST_LIB) ${BOOST_THREAD_LIB}
     178
     179StackClassUnitTest_SOURCES = UnitTestMain.cpp stackclassunittest.cpp stackclassunittest.hpp
     180StackClassUnitTest_LDADD = ${ALLLIBS}
     181
     182TesselationUnitTest_SOURCES = UnitTestMain.cpp tesselationunittest.cpp tesselationunittest.hpp
     183TesselationUnitTest_LDADD = ${ALLLIBS}
     184
     185Tesselation_BoundaryTriangleUnitTest_SOURCES = UnitTestMain.cpp tesselation_boundarytriangleunittest.cpp tesselation_boundarytriangleunittest.hpp
     186Tesselation_BoundaryTriangleUnitTest_LDADD = ${ALLLIBS}
     187
     188Tesselation_InOutsideUnitTest_SOURCES = UnitTestMain.cpp tesselation_insideoutsideunittest.cpp tesselation_insideoutsideunittest.hpp
     189Tesselation_InOutsideUnitTest_LDADD = ${ALLLIBS}
     190
     191VectorUnitTest_SOURCES = UnitTestMain.cpp vectorunittest.cpp vectorunittest.hpp
     192VectorUnitTest_LDADD = ${ALLLIBS}
     193
    121194ActionSequenceTest_SOURCES = UnitTestMain.cpp ../../../TestRunnerClient.hpp ActionSequenceTest.cpp ActionSequenceTest.hpp
    122195ActionSequenceTest_LDADD = ${ALLLIBS}
    123196
    124 ActOnAllUnitTest_SOURCES = UnitTestMain.cpp ../test/ActOnAllTest.hpp ActOnAllUnitTest.cpp ActOnAllUnitTest.hpp
    125 ActOnAllUnitTest_LDADD = ${ALLLIBS}
    126 
    127 AnalysisBondsUnitTests_SOURCES = UnitTestMain.cpp analysisbondsunittest.cpp analysisbondsunittest.hpp
    128 AnalysisBondsUnitTests_LDADD = ${ALLLIBS}
    129 
    130 AnalysisCorrelationToPointUnitTest_SOURCES = UnitTestMain.cpp analysis_correlation.hpp AnalysisCorrelationToPointUnitTest.cpp AnalysisCorrelationToPointUnitTest.hpp
    131 AnalysisCorrelationToPointUnitTest_LDADD = ${ALLLIBS}
    132 
    133 AnalysisCorrelationToSurfaceUnitTest_SOURCES = UnitTestMain.cpp analysis_correlation.hpp AnalysisCorrelationToSurfaceUnitTest.cpp AnalysisCorrelationToSurfaceUnitTest.hpp
    134 AnalysisCorrelationToSurfaceUnitTest_LDADD = ${ALLLIBS}
    135 
    136 AnalysisPairCorrelationUnitTest_SOURCES = UnitTestMain.cpp analysis_correlation.hpp AnalysisPairCorrelationUnitTest.cpp AnalysisPairCorrelationUnitTest.hpp
    137 AnalysisPairCorrelationUnitTest_LDADD = ${ALLLIBS}
    138 
    139 atomsCalculationTest_SOURCES = UnitTestMain.cpp atomsCalculationTest.cpp atomsCalculationTest.hpp
    140 atomsCalculationTest_LDADD = ${ALLLIBS}
     197ObserverTest_SOURCES = UnitTestMain.cpp ObserverTest.cpp ObserverTest.hpp
     198ObserverTest_LDADD = ${ALLLIBS}
     199
     200CacheableTest_SOURCES = UnitTestMain.cpp CacheableTest.cpp CacheableTest.hpp
     201CacheableTest_LDADD = ${ALLLIBS}
    141202
    142203AtomDescriptorTest_SOURCES = UnitTestMain.cpp AtomDescriptorTest.cpp AtomDescriptorTest.hpp
    143204AtomDescriptorTest_LDADD = ${ALLLIBS}
    144205
    145 BondGraphUnitTest_SOURCES = UnitTestMain.cpp bondgraphunittest.cpp bondgraphunittest.hpp
    146 BondGraphUnitTest_LDADD = ${ALLLIBS}
    147 
    148 CacheableTest_SOURCES = UnitTestMain.cpp CacheableTest.cpp CacheableTest.hpp
    149 CacheableTest_LDADD = ${ALLLIBS}
    150 
    151 CountBondsUnitTest_SOURCES = UnitTestMain.cpp CountBondsUnitTest.cpp CountBondsUnitTest.hpp
    152 CountBondsUnitTest_LDADD = ${ALLLIBS}
    153 
    154 GSLMatrixSymmetricUnitTest_SOURCES = UnitTestMain.cpp gslmatrixsymmetricunittest.cpp gslmatrixsymmetricunittest.hpp
    155 GSLMatrixSymmetricUnitTest_LDADD = ${GSLLIBS}
    156 
    157 GSLMatrixUnitTest_SOURCES = UnitTestMain.cpp gslmatrixunittest.cpp gslmatrixunittest.hpp
    158 GSLMatrixUnitTest_LDADD = ${GSLLIBS}
    159 
    160 GSLVectorUnitTest_SOURCES = UnitTestMain.cpp gslvectorunittest.cpp gslvectorunittest.hpp
    161 GSLVectorUnitTest_LDADD = ${GSLLIBS}
    162 
    163 InfoUnitTest_SOURCES = UnitTestMain.cpp infounittest.cpp infounittest.hpp
    164 InfoUnitTest_LDADD = ${ALLLIBS}
    165 
    166 LinearSystemOfEquationsUnitTest_SOURCES = UnitTestMain.cpp linearsystemofequationsunittest.cpp linearsystemofequationsunittest.hpp
    167 LinearSystemOfEquationsUnitTest_LDADD = ${ALLLIBS}
    168 
    169 LinkedCellUnitTest_SOURCES = UnitTestMain.cpp LinkedCellUnitTest.cpp LinkedCellUnitTest.hpp
    170 LinkedCellUnitTest_LDADD = ${ALLLIBS}
    171 
    172 ListOfBondsUnitTest_SOURCES = UnitTestMain.cpp listofbondsunittest.cpp listofbondsunittest.hpp
    173 ListOfBondsUnitTest_LDADD = ${ALLLIBS}
    174 
    175 LogUnitTest_SOURCES = UnitTestMain.cpp logunittest.cpp logunittest.hpp
    176 LogUnitTest_LDADD = ${ALLLIBS}
    177 
    178206manipulateAtomsTest_SOURCES = UnitTestMain.cpp manipulateAtomsTest.cpp manipulateAtomsTest.hpp
    179207manipulateAtomsTest_LDADD = ${ALLLIBS}
    180208
    181 MemoryAllocatorUnitTest_SOURCES = UnitTestMain.cpp memoryallocatorunittest.cpp memoryallocatorunittest.hpp
    182 MemoryAllocatorUnitTest_LDADD = ${ALLLIBS}
    183 
    184 MemoryUsageObserverUnitTest_SOURCES = UnitTestMain.cpp memoryusageobserverunittest.cpp memoryusageobserverunittest.hpp
    185 MemoryUsageObserverUnitTest_LDADD = ${ALLLIBS}
    186 
    187 MoleculeDescriptorTest_SOURCES = UnitTestMain.cpp MoleculeDescriptorTest.cpp MoleculeDescriptorTest.hpp
    188 MoleculeDescriptorTest_LDADD = ${ALLLIBS}
    189 
    190 ObserverTest_SOURCES = UnitTestMain.cpp ObserverTest.cpp ObserverTest.hpp
    191 ObserverTest_LDADD = ${ALLLIBS}
    192 
    193 ParserUnitTest_SOURCES = UnitTestMain.cpp ParserUnitTest.cpp ParserUnitTest.hpp
    194 ParserUnitTest_LDADD = ${ALLLIBS}
    195 
    196 PlaneUnittest_SOURCES = UnitTestMain.cpp PlaneUnittest.cpp PlaneUnittest.hpp
    197 PlaneUnittest_LDADD = ${ALLLIBS}
    198 
    199 SingletonTest_SOURCES = UnitTestMain.cpp SingletonTest.cpp SingletonTest.hpp
    200 SingletonTest_LDADD = $(BOOST_LIB) ${BOOST_THREAD_LIB}
    201 
    202 StackClassUnitTest_SOURCES = UnitTestMain.cpp stackclassunittest.cpp stackclassunittest.hpp
    203 StackClassUnitTest_LDADD = ${ALLLIBS}
    204 
    205 TesselationUnitTest_SOURCES = UnitTestMain.cpp tesselationunittest.cpp tesselationunittest.hpp
    206 TesselationUnitTest_LDADD = ${ALLLIBS}
    207 
    208 Tesselation_BoundaryTriangleUnitTest_SOURCES = UnitTestMain.cpp tesselation_boundarytriangleunittest.cpp tesselation_boundarytriangleunittest.hpp
    209 Tesselation_BoundaryTriangleUnitTest_LDADD = ${ALLLIBS}
    210 
    211 Tesselation_InOutsideUnitTest_SOURCES = UnitTestMain.cpp tesselation_insideoutsideunittest.cpp tesselation_insideoutsideunittest.hpp
    212 Tesselation_InOutsideUnitTest_LDADD = ${ALLLIBS}
    213 
    214209TestRunner_SOURCES = TestRunnerMain.cpp $(TESTSOURCES) $(TESTHEADERS)
    215210TestRunner_LDADD = ${ALLLIBS}
    216211
    217 VectorUnitTest_SOURCES = UnitTestMain.cpp vectorunittest.cpp vectorunittest.hpp
    218 VectorUnitTest_LDADD = ${ALLLIBS}
    219 
    220212#AUTOMAKE_OPTIONS = parallel-tests
     213

  • src/unittests/SingletonTest.cpp

    rf941b1 r12872d  
    5252    count1++;
    5353  }
    54   // explicit copy constructor to catch if this is ever called
     54  // explicit copy constructor to catch if thsi is ever called
    5555  SingletonStub2(const SingletonStub2&){
    5656    CPPUNIT_FAIL    ( "Copy constructor of Singleton called" );

  • src/unittests/TestRunnerMain.cpp

    rf941b1 r12872d  
    66 */
    77
    8 // include config.h
    9 #ifdef HAVE_CONFIG_H
    10 #include <config.h>
    11 #endif
    12 
    13 #ifdef HAVE_ECUT
    148// give the main function its correct name
    159#define CPPUNIT_MAIN main
     10
    1611// include the TestRunnerClient file containing the main class
    1712#include "../../../TestRunnerClient.h"
    1813#include "../../../TestRunnerClient.cpp"
    19 #else
    20 #include "UnitTestMain.cpp"
    21 #endif
    22 
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