Ignore:
Timestamp:
Oct 30, 2010, 8:42:44 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, Candidate_v1.7.0, Candidate_v1.7.1, 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:
76cec6, c38826
Parents:
23359f
git-author:
Frederik Heber <heber@…> (10/30/10 19:55:54)
git-committer:
Frederik Heber <heber@…> (10/30/10 20:42:44)
Message:

Huge refactoring: Introduction of Traits to Actions.

This change is really big but the introduction of the Trait concept (at least
in its current light form) is so fundamental that lots of pieces had to be
changed in order to get everything working.

The main point why it was necessary to add these traits in the first place was
to comfortably allow for adding extension of Actions information-wise, i.e.
with stuff that is only important for the QtUI, such as icons, or tooltips, ...
This extra information should not be stored with Action itself, as it has
nothing to do with the workings of the Action. And neither should it get
stored with some blown-out-of-proportions MapOfActions class ...

The gist of the change is as follows:

  • OptionTrait contains the token, description, shortform and type of an option, such as ("position", "position in space, none, typeid(Vector)).
  • ActionTrait is the derived form for actions where additionally MenuPosition and MenuName are stored (and probably more to come for the GUI), also we have a set of OptionTrait instances, one for each option of the Action.
  • Action then contains this ActionTrait, specialized for each Action.
  • the preprocessor macros have been enhanced to gather all this information from the .def files.
  • MapOfActions is gone. Completely. Most of its use was to store this extra information and the ValueStorage part now is just in class ValueStorage.
  • ValueStorage is no more an interface to MapOfActions but as the name says a (type-safe) ValueStorage.

Listing the (remaining) changes in alphabetical order of the class:

  • Action
    • member value ::name dropped, ::getName() uses ActionTraits::getName()
    • new define NODEFAULT which is used in paramdefaults in .def files
    • all derived actions classes such as Process, Calculations, MakroAction,... have been adapated to use the ActionTrait concept as well.
  • ActionHistory
    • extraced RedoAction and UndoAction, shifted implementation into their own object files and they use .def files as well (i.e. streamlined with method used for other actions)
  • MenuDescription
    • contain information on Menus such as name, ...
    • new unit test checks for consistency
  • molecule
    • const member functions: Copy(), Output() and OutputBonds()
  • OptionRegistry
    • new registry class for options only
    • we want the same type throughout the code for each token, e.g. "position"
    • the registry containts checks for consistency
  • OptionTrait
    • default values are specified in paramdefaults, none are given by NODEFAULT
    • introduced default for translate-atoms, point-correlation, pair-correlation
  • Registry pattern
    • new unit test, but only sceleton code so far
  • ...Query, also ...Pipe
    • atoms, molecule and elements are now all const
    • also ValueStorage's signatures all have const therein
  • ValueStorage
    • set/queryCurrentValue from MapOfActions
    • at times VectorValue has been in .def files where Vector was in the signature. This is cleared. Such stuff is only present for e.g. BoxVector being queried as a Vector. But this is a feature and intended.
  • World
    • most of the (un)selection functions now work on const atoms and molecules
    • in one case we need a const_cast to remove this, but this is intentional, as the vector of selected atoms stores non-const pointers and this is ok.

There is only one test which had to be changed slightly because a specific
option token as "position" must now have the same type everywhere, e.g. always
Vector.

  • TESTFIX: Simple_configuration/2: --position -> --domain-position (and associated to BoxVector)
Location:
src/Actions/WorldAction
Files:
24 edited

Legend:

Unmodified
Added
Removed

  • src/Actions/WorldAction/AddEmptyBoundaryAction.cpp

    r23359f re4afb4  
    9898  return false;
    9999}
    100 
    101 const string WorldAddEmptyBoundaryAction::getName() {
    102   return NAME;
    103 }
    104100/** =========== end of function ====================== */

  • src/Actions/WorldAction/AddEmptyBoundaryAction.def

    r23359f re4afb4  
    1212// i.e. there is an integer with variable name Z that can be found in
    1313// ValueStorage by the token "Z" -> first column: int, Z, "Z"
    14 // "undefine" if no parameters are required
     14// "undefine" if no parameters are required, use (NODEFAULT) for each (undefined) default value
    1515#define paramtypes (Vector)
    1616#define paramtokens ("boundary")
    17 #define paramdescriptions ("change box to add an empty boundary around all atoms")
     17#define paramdescriptions ("desired minimum distance to boundary for each axis over all atoms")
     18#undef paramdefaults
    1819#define paramreferences (boundary)
    1920
    … …  
    3031
    3132// finally the information stored in the ActionTrait specialization
    32 #undef DEFAULTVALUE
    3333#define DESCRIPTION "change box to add an empty boundary around all atoms"
    3434#define SHORTFORM "c"
    35 #define TYPEINFO &typeid(VectorValue)

  • src/Actions/WorldAction/BoundInBoxAction.cpp

    r23359f re4afb4  
    6969  return false;
    7070}
    71 
    72 const string WorldBoundInBoxAction::getName() {
    73   return NAME;
    74 }
    7571/** =========== end of function ====================== */

  • src/Actions/WorldAction/BoundInBoxAction.def

    r23359f re4afb4  
    1111// i.e. there is an integer with variable name Z that can be found in
    1212// ValueStorage by the token "Z" -> first column: int, Z, "Z"
    13 // "undefine" if no parameters are required
     13// "undefine" if no parameters are required, use (NODEFAULT) for each (undefined) default value
    1414#undef paramtypes
    1515#undef paramtokens
    1616#undef paramdescriptions
     17#undef paramdefaults
    1718#undef paramreferences
    1819
    … …  
    2930
    3031// finally the information stored in the ActionTrait specialization
    31 #undef DEFAULTVALUE
    3232#define DESCRIPTION "bound all atoms in the domain"
    3333#undef SHORTFORM
    34 #define TYPEINFO &typeid(void)

  • src/Actions/WorldAction/CenterInBoxAction.cpp

    r23359f re4afb4  
    7171  return false;
    7272}
    73 
    74 const string WorldCenterInBoxAction::getName() {
    75   return NAME;
    76 }
    7773/** =========== end of function ====================== */

  • src/Actions/WorldAction/CenterInBoxAction.def

    r23359f re4afb4  
    1212// i.e. there is an integer with variable name Z that can be found in
    1313// ValueStorage by the token "Z" -> first column: int, Z, "Z"
    14 // "undefine" if no parameters are required
     14// "undefine" if no parameters are required, use (NODEFAULT) for each (undefined) default value
    1515#define paramtypes (Box)
    1616#define paramtokens ("center-in-box")
    17 #define paramdescriptions ("center all atoms in the domain")
     17#define paramdescriptions ("symmetric matrix of new domain")
     18#undef paramdefaults
    1819#define paramreferences (cell_size)
    1920
    … …  
    3031
    3132// finally the information stored in the ActionTrait specialization
    32 #undef DEFAULTVALUE
    3333#define DESCRIPTION "center all atoms in the domain"
    3434#define SHORTFORM "b"
    35 #define TYPEINFO &typeid(BoxValue)

  • src/Actions/WorldAction/CenterOnEdgeAction.cpp

    r23359f re4afb4  
    9494  return false;
    9595}
    96 
    97 const string WorldCenterOnEdgeAction::getName() {
    98   return NAME;
    99 }
    10096/** =========== end of function ====================== */

  • src/Actions/WorldAction/CenterOnEdgeAction.def

    r23359f re4afb4  
    1111// i.e. there is an integer with variable name Z that can be found in
    1212// ValueStorage by the token "Z" -> first column: int, Z, "Z"
    13 // "undefine" if no parameters are required
     13// "undefine" if no parameters are required, use (NODEFAULT) for each (undefined) default value
    1414#undef paramtypes
    1515#undef paramtokens
    1616#undef paramdescriptions
     17#undef paramdefaults
    1718#undef paramreferences
    1819
    … …  
    2930
    3031// finally the information stored in the ActionTrait specialization
    31 #undef DEFAULTVALUE
    3232#define DESCRIPTION "center edge of all atoms on (0,0,0)"
    3333#define SHORTFORM "O"
    34 #define TYPEINFO &typeid(void)

  • src/Actions/WorldAction/ChangeBoxAction.cpp

    r23359f re4afb4  
    6868  return false;
    6969}
    70 
    71 const string WorldChangeBoxAction::getName() {
    72   return NAME;
    73 }
    7470/** =========== end of function ====================== */

  • src/Actions/WorldAction/ChangeBoxAction.def

    r23359f re4afb4  
    1212// i.e. there is an integer with variable name Z that can be found in
    1313// ValueStorage by the token "Z" -> first column: int, Z, "Z"
    14 // "undefine" if no parameters are required
     14// "undefine" if no parameters are required, use (NODEFAULT) for each (undefined) default value
    1515#define paramtypes (Box)
    1616#define paramtokens ("change-box")
    17 #define paramdescriptions ("change the symmetrc matrix of the simulation domain")
     17#define paramdescriptions ("symmetrc matrix of the new simulation domain")
     18#undef paramdefaults
    1819#define paramreferences (cell_size)
    1920
    … …  
    3031
    3132// finally the information stored in the ActionTrait specialization
    32 #undef DEFAULTVALUE
    3333#define DESCRIPTION "change the symmetrc matrix of the simulation domain"
    3434#define SHORTFORM "B"
    35 #define TYPEINFO &typeid(BoxValue)

  • src/Actions/WorldAction/InputAction.cpp

    r23359f re4afb4  
    104104  return false;
    105105}
    106 
    107 const string WorldInputAction::getName() {
    108   return NAME;
    109 }
    110106/** =========== end of function ====================== */

  • src/Actions/WorldAction/InputAction.def

    r23359f re4afb4  
    1111// i.e. there is an integer with variable name Z that can be found in
    1212// ValueStorage by the token "Z" -> first column: int, Z, "Z"
    13 // "undefine" if no parameters are required
     13// "undefine" if no parameters are required, use (NODEFAULT) for each (undefined) default value
    1414#define paramtypes (boost::filesystem::path)
    1515#define paramtokens ("input")
    16 #define paramdescriptions ("specify input files")
     16#define paramdescriptions ("name of input files")
     17#undef paramdefaults
    1718#define paramreferences (filename)
    1819
    … …  
    2930
    3031// finally the information stored in the ActionTrait specialization
    31 #undef DEFAULTVALUE
    3232#define DESCRIPTION "specify input files"
    3333#define SHORTFORM "i"
    34 #define TYPEINFO &typeid(boost::filesystem::path)

  • src/Actions/WorldAction/OutputAction.cpp

    r23359f re4afb4  
    6666  return false;
    6767}
    68 
    69 const string WorldOutputAction::getName() {
    70   return NAME;
    71 }
    7268/** =========== end of function ====================== */

  • src/Actions/WorldAction/OutputAction.def

    r23359f re4afb4  
    1111// i.e. there is an integer with variable name Z that can be found in
    1212// ValueStorage by the token "Z" -> first column: int, Z, "Z"
    13 // "undefine" if no parameters are required
     13// "undefine" if no parameters are required, use (NODEFAULT) for each (undefined) default value
    1414#undef paramtypes
    1515#undef paramtokens
    1616#undef paramdescriptions
     17#undef paramdefaults
    1718#undef paramreferences
    1819
    … …  
    2930
    3031// finally the information stored in the ActionTrait specialization
    31 #undef DEFAULTVALUE
    3232#define DESCRIPTION "write output files"
    33 #define SHORTFORM "o"
    34 #define TYPEINFO &typeid(void)
     33#undef SHORTFORM

  • src/Actions/WorldAction/RepeatBoxAction.cpp

    r23359f re4afb4  
    148148  return false;
    149149}
    150 
    151 const string WorldRepeatBoxAction::getName() {
    152   return NAME;
    153 }
    154150/** =========== end of function ====================== */

  • src/Actions/WorldAction/RepeatBoxAction.def

    r23359f re4afb4  
    1212// i.e. there is an integer with variable name Z that can be found in
    1313// ValueStorage by the token "Z" -> first column: int, Z, "Z"
    14 // "undefine" if no parameters are required
     14// "undefine" if no parameters are required, use (NODEFAULT) for each (undefined) default value
    1515#define paramtypes (Vector)
    1616#define paramtokens ("repeat-box")
    17 #define paramdescriptions ("create periodic copies of the simulation box per axis")
     17#define paramdescriptions ("number of copies to create per axis")
     18#undef paramdefaults
    1819#define paramreferences (Repeater)
    1920
    … …  
    3031
    3132// finally the information stored in the ActionTrait specialization
    32 #undef DEFAULTVALUE
    3333#define DESCRIPTION "create periodic copies of the simulation box per axis"
    3434#define SHORTFORM "d"
    35 #define TYPEINFO &typeid(VectorValue)

  • src/Actions/WorldAction/ScaleBoxAction.cpp

    r23359f re4afb4  
    8686  return false;
    8787}
    88 
    89 const string WorldScaleBoxAction::getName() {
    90   return NAME;
    91 }
    9288/** =========== end of function ====================== */

  • src/Actions/WorldAction/ScaleBoxAction.def

    r23359f re4afb4  
    1212// i.e. there is an integer with variable name Z that can be found in
    1313// ValueStorage by the token "Z" -> first column: int, Z, "Z"
    14 // "undefine" if no parameters are required
     14// "undefine" if no parameters are required, use (NODEFAULT) for each (undefined) default value
    1515#define paramtypes (Vector)
    1616#define paramtokens ("scale-box")
    17 #define paramdescriptions ("scale box and atomic positions inside")
     17#define paramdescriptions ("scaling factor for each axis")
     18#undef paramdefaults
    1819#define paramreferences (Scaler)
    1920
    … …  
    3031
    3132// finally the information stored in the ActionTrait specialization
    32 #undef DEFAULTVALUE
    3333#define DESCRIPTION "scale box and atomic positions inside"
    3434#define SHORTFORM "s"
    35 #define TYPEINFO &typeid(VectorValue)

  • src/Actions/WorldAction/SetDefaultNameAction.cpp

    r23359f re4afb4  
    7373  return true;
    7474}
    75 
    76 const string WorldSetDefaultNameAction::getName() {
    77   return NAME;
    78 }
    7975/** =========== end of function ====================== */

  • src/Actions/WorldAction/SetDefaultNameAction.def

    r23359f re4afb4  
    1111// i.e. there is an integer with variable name Z that can be found in
    1212// ValueStorage by the token "Z" -> first column: int, Z, "Z"
    13 // "undefine" if no parameters are required
     13// "undefine" if no parameters are required, use (NODEFAULT) for each (undefined) default value
    1414#define paramtypes (std::string)
    1515#define paramtokens ("default-molname")
    16 #define paramdescriptions ("set the default name of new molecules")
     16#define paramdescriptions ("new default name of new molecules")
     17#undef paramdefaults
    1718#define paramreferences (newname)
    1819
    … …  
    2930
    3031// finally the information stored in the ActionTrait specialization
    31 #undef DEFAULTVALUE
    3232#define DESCRIPTION "set the default name of new molecules"
    3333#define SHORTFORM "X"
    34 #define TYPEINFO &typeid(std::string)

  • src/Actions/WorldAction/SetGaussianBasisAction.cpp

    r23359f re4afb4  
    7373  return true;
    7474}
    75 
    76 const string WorldSetGaussianBasisAction::getName() {
    77   return NAME;
    78 }
    7975/** =========== end of function ====================== */

  • src/Actions/WorldAction/SetGaussianBasisAction.def

    r23359f re4afb4  
    1111// i.e. there is an integer with variable name Z that can be found in
    1212// ValueStorage by the token "Z" -> first column: int, Z, "Z"
    13 // "undefine" if no parameters are required
     13// "undefine" if no parameters are required, use (NODEFAULT) for each (undefined) default value
    1414#define paramtypes (std::string)
    1515#define paramtokens ("set-basis")
    16 #define paramdescriptions ("set the name of the gaussian basis set for MPQC")
     16#define paramdescriptions ("name of the gaussian basis set for MPQC")
     17#undef paramdefaults
    1718#define paramreferences (newname)
    1819
    … …  
    2930
    3031// finally the information stored in the ActionTrait specialization
    31 #undef DEFAULTVALUE
    3232#define DESCRIPTION "set the name of the gaussian basis set for MPQC"
    3333#define SHORTFORM "M"
    34 #define TYPEINFO &typeid(std::string)

  • src/Actions/WorldAction/SetOutputFormatsAction.cpp

    r23359f re4afb4  
    7171  return false;
    7272}
    73 
    74 const string WorldSetOutputFormatsAction::getName() {
    75   return NAME;
    76 }
    7773/** =========== end of function ====================== */

  • src/Actions/WorldAction/SetOutputFormatsAction.def

    r23359f re4afb4  
    1111// i.e. there is an integer with variable name Z that can be found in
    1212// ValueStorage by the token "Z" -> first column: int, Z, "Z"
    13 // "undefine" if no parameters are required
    14 #define paramtypes (vector<std::string>)
     13// "undefine" if no parameters are required, use (NODEFAULT) for each (undefined) default value
     14#define paramtypes (std::vector<std::string>)
    1515#define paramtokens ("set-output")
    1616#define paramdescriptions ("specify output formats")
     17#undef paramdefaults
    1718#define paramreferences (FormatList)
    1819
    … …  
    2930
    3031// finally the information stored in the ActionTrait specialization
    31 #undef DEFAULTVALUE
    3232#define DESCRIPTION "specify output formats"
    3333#define SHORTFORM "o"
    34 #define TYPEINFO &typeid(std::vector<std::string>)
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