Changeset 26f75a for src/Actions

Timestamp:

May 30, 2010, 10:49:13 PM (15 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Added_ParseSaveFragmentResults, AddingActions_SaveParseParticleParameters, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_ParticleName_to_Atom, Adding_StructOpt_integration_tests, AtomFragments, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, CombiningParticlePotentialParsing, Combining_Subpackages, Debian_Package_split, Debian_package_split_molecuildergui_only, Disabling_MemDebug, Docu_Python_wait, EmpiricalPotential_contain_HomologyGraph, EmpiricalPotential_contain_HomologyGraph_documentation, Enable_parallel_make_install, Enhance_userguide, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Example_ManyWaysToTranslateAtom, Exclude_Hydrogens_annealWithBondGraph, FitPartialCharges_GlobalError, Fix_BoundInBox_CenterInBox_MoleculeActions, Fix_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_PopActions, Fix_QtFragmentList_sorted_selection, Fix_Restrictedkeyset_FragmentMolecule, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, Fix_fitting_potentials, Fixes, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, FragmentAction_writes_AtomFragments, FragmentMolecule_checks_bonddegrees, GeometryObjects, Gui_Fixes, Gui_displays_atomic_force_velocity, ImplicitCharges, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, MoreRobust_FragmentAutomation, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PdbParser_setsAtomName, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, Rewrite_FitPartialCharges, RotateToPrincipalAxisSystem_UndoRedo, SaturateAtoms_findBestMatching, SaturateAtoms_singleDegree, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, Switchable_LogView, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, TremoloParser_setsAtomName, Ubuntu_1604_changes, stable

Children:

6ca1f7

Parents:

8c574b

Message:

FIX: Box was not parsed correctly.

• ListOf... types have to be multitoken() in MapOfActions class.
• BoxQuery::setResult() - had *target[] instead of (*target)[] (priorities of ops)
• change-box, bound-in-box, center-in-box all have ListOfDoubles now

File:

• src/Actions/MapOfActions.cpp (modified) (3 diffs)

src/Actions/MapOfActions.cpp

@@ -132 +132 @@
   TypeMap["bond-table"] = String;
   TypeMap["boundary"] = Vector;
-  TypeMap["change-box"] = Vector;
+  TypeMap["bound-in-box"] = ListOfDoubles;
+  TypeMap["center-in-box"] = ListOfDoubles;
+  TypeMap["change-box"] = ListOfDoubles;
   TypeMap["change-element"] = Element;
   TypeMap["change-molname"] = String;
@@ -279 +281 @@
           case ListOfInts:
             ListRunner->second->add_options()
-              (getKeyAndShortForm(*OptionRunner).c_str(), po::value< vector<int> >(), getDescription(*OptionRunner).c_str())
+              (getKeyAndShortForm(*OptionRunner).c_str(), po::value< vector<int> >()->multitoken(), getDescription(*OptionRunner).c_str())
               ;
             break;
@@ -289 +291 @@
           case ListOfDoubles:
             ListRunner->second->add_options()
+              (getKeyAndShortForm(*OptionRunner).c_str(), po::value< vector<double> >()->multitoken(), getDescription(*OptionRunner).c_str())
+              ;
+            break;
+          case String:
+            ListRunner->second->add_options()
+              (getKeyAndShortForm(*OptionRunner).c_str(), po::value< std::string >(), getDescription(*OptionRunner).c_str())
+              ;
+            break;
+          case Axis:
+            ListRunner->second->add_options()
+              (getKeyAndShortForm(*OptionRunner).c_str(), po::value< int >(), getDescription(*OptionRunner).c_str())
+              ;
+            break;
+          case Vector:
+            ListRunner->second->add_options()
               (getKeyAndShortForm(*OptionRunner).c_str(), po::value< vector<double> >(), getDescription(*OptionRunner).c_str())
               ;
             break;
-          case String:
-            ListRunner->second->add_options()
-              (getKeyAndShortForm(*OptionRunner).c_str(), po::value< std::string >(), getDescription(*OptionRunner).c_str())
-              ;
-            break;
-          case Axis:
+          case Box:
+            ListRunner->second->add_options()
+              (getKeyAndShortForm(*OptionRunner).c_str(), po::value< vector<double> >(), getDescription(*OptionRunner).c_str())
+              ;
+            break;
+          case Molecule:
             ListRunner->second->add_options()
               (getKeyAndShortForm(*OptionRunner).c_str(), po::value< int >(), getDescription(*OptionRunner).c_str())
               ;
             break;
-          case Vector:
-            ListRunner->second->add_options()
-              (getKeyAndShortForm(*OptionRunner).c_str(), po::value< vector<double> >(), getDescription(*OptionRunner).c_str())
-              ;
-            break;
-          case Box:
-            ListRunner->second->add_options()
-              (getKeyAndShortForm(*OptionRunner).c_str(), po::value< vector<double> >(), getDescription(*OptionRunner).c_str())
-              ;
-            break;
-          case Molecule:
+          case ListOfMolecules:
+            ListRunner->second->add_options()
+              (getKeyAndShortForm(*OptionRunner).c_str(), po::value< vector<int> >()->multitoken(), getDescription(*OptionRunner).c_str())
+              ;
+            break;
+          case Atom:
             ListRunner->second->add_options()
               (getKeyAndShortForm(*OptionRunner).c_str(), po::value< int >(), getDescription(*OptionRunner).c_str())
               ;
             break;
-          case ListOfMolecules:
-            ListRunner->second->add_options()
-              (getKeyAndShortForm(*OptionRunner).c_str(), po::value< vector<int> >(), getDescription(*OptionRunner).c_str())
-              ;
-            break;
-          case Atom:
+          case ListOfAtoms:
+            ListRunner->second->add_options()
+              (getKeyAndShortForm(*OptionRunner).c_str(), po::value< vector<int> >()->multitoken(), getDescription(*OptionRunner).c_str())
+              ;
+            break;
+          case Element:
             ListRunner->second->add_options()
               (getKeyAndShortForm(*OptionRunner).c_str(), po::value< int >(), getDescription(*OptionRunner).c_str())
               ;
             break;
-          case ListOfAtoms:
-            ListRunner->second->add_options()
-              (getKeyAndShortForm(*OptionRunner).c_str(), po::value< vector<int> >(), getDescription(*OptionRunner).c_str())
-              ;
-            break;
-          case Element:
-            ListRunner->second->add_options()
-              (getKeyAndShortForm(*OptionRunner).c_str(), po::value< int >(), getDescription(*OptionRunner).c_str())
-              ;
-            break;
           case ListOfElements:
             ListRunner->second->add_options()
-              (getKeyAndShortForm(*OptionRunner).c_str(), po::value< vector<int> >(), getDescription(*OptionRunner).c_str())
+              (getKeyAndShortForm(*OptionRunner).c_str(), po::value< vector<int> >()->multitoken(), getDescription(*OptionRunner).c_str())
               ;
             break;