Changeset 39b639

Timestamp:

Jul 25, 2010, 6:14:09 PM (14 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:

33b750

Parents:

8bc733

Message:

Lots of small fixes to MapOfActions:

• MapOfActions::TypeEnumMap added ListOfVectors.
• BUGFIX: queryCurrentValue(..,Box) did not set the box matrix.
• BUGFIX: setCurrentValue(..,Box/Vector) had typeid Box and Vector instead of ...Value
• AddOptionsToParser() - atoi/atof of default CurrentValue replaced by lexical_cast

File:

• src/Actions/MapOfActions.cpp (modified) (12 diffs)

src/Actions/MapOfActions.cpp

@@ -352 +352 @@
   TypeEnumMap[&typeid(std::vector<std::string>)] = ListOfStrings;
   TypeEnumMap[&typeid(VectorValue)] = Vector;
+  TypeEnumMap[&typeid(std::vector<VectorValue>)] = ListOfVectors;
   TypeEnumMap[&typeid(BoxValue)] = Box;
   TypeEnumMap[&typeid(molecule)] = Molecule;
@@ -554 +555 @@
       throw MissingValueException(__FILE__, __LINE__);
     std::istringstream stream(CurrentValue[name]);
-    CurrentValue.erase(name);
     stream >> tmp;
     M.set(0,0,tmp);
@@ -570 +570 @@
     stream >> tmp;
     M.set(2,2,tmp);
+    _T = M;
+    CurrentValue.erase(name);
   } else
     throw IllegalTypeException(__FILE__,__LINE__);
@@ -676 +678 @@
 {
   const Matrix &M = _T.getM();
-  if (typeid( Box ) == *TypeMap[name]) {
+  if (typeid( BoxValue ) == *TypeMap[name]) {
     std::ostringstream stream;
     stream << M.at(0,0) << " ";
@@ -691 +693 @@
 void MapOfActions::setCurrentValue(const char * name, class Vector &_T)
 {
-  if (typeid( Vector ) == *TypeMap[name]){
+  if (typeid( VectorValue ) == *TypeMap[name]){
     std::ostringstream stream;
     stream << _T[0] << " ";
@@ -816 +818 @@
               (getKeyAndShortForm(*OptionRunner).c_str(),
                   CurrentValue.find(*OptionRunner) != CurrentValue.end() ?
-                        po::value< bool >()->default_value(atoi(CurrentValue[*OptionRunner].c_str())) :
+                        po::value< bool >()->default_value(lexical_cast<int>(CurrentValue[*OptionRunner].c_str())) :
                         po::value< bool >(),
                   getDescription(*OptionRunner).c_str())
@@ -824 +826 @@
             ListRunner->second->add_options()
               (getKeyAndShortForm(*OptionRunner).c_str(),
-                  po::value<BoxValue>()->multitoken(),
+                  po::value<BoxValue>(),
                   getDescription(*OptionRunner).c_str())
               ;
@@ -832 +834 @@
               (getKeyAndShortForm(*OptionRunner).c_str(),
                   CurrentValue.find(*OptionRunner) != CurrentValue.end() ?
-                        po::value< int >()->default_value(atoi(CurrentValue[*OptionRunner].c_str())) :
+                        po::value< int >()->default_value(lexical_cast<int>(CurrentValue[*OptionRunner].c_str())) :
                         po::value< int >(),
                   getDescription(*OptionRunner).c_str())
@@ -848 +850 @@
               (getKeyAndShortForm(*OptionRunner).c_str(),
                   CurrentValue.find(*OptionRunner) != CurrentValue.end() ?
-                        po::value< double >()->default_value(atof(CurrentValue[*OptionRunner].c_str())) :
+                        po::value< double >()->default_value(lexical_cast<double>(CurrentValue[*OptionRunner].c_str())) :
                         po::value< double >(),
                   getDescription(*OptionRunner).c_str())
@@ -894 +896 @@
               (getKeyAndShortForm(*OptionRunner).c_str(),
                   CurrentValue.find(*OptionRunner) != CurrentValue.end() ?
-                        po::value< int >()->default_value(atoi(CurrentValue[*OptionRunner].c_str())) :
+                        po::value< int >()->default_value(lexical_cast<int>(CurrentValue[*OptionRunner].c_str())) :
                         po::value< int >(),
                   getDescription(*OptionRunner).c_str())
@@ -910 +912 @@
               (getKeyAndShortForm(*OptionRunner).c_str(),
                   CurrentValue.find(*OptionRunner) != CurrentValue.end() ?
-                        po::value< int >()->default_value(atoi(CurrentValue[*OptionRunner].c_str())) :
+                        po::value< int >()->default_value(lexical_cast<int>(CurrentValue[*OptionRunner].c_str())) :
                         po::value< int >(),
                   getDescription(*OptionRunner).c_str())
@@ -925 +927 @@
             ListRunner->second->add_options()
               (getKeyAndShortForm(*OptionRunner).c_str(),
-                  po::value< vector<int> >(),
+                  po::value< int >(),
                   getDescription(*OptionRunner).c_str())
               ;