Changeset 42f2f0

Timestamp:

Feb 13, 2013, 3:47:45 PM (12 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:

a2f5e5

Parents:

58fccca

git-author:

Frederik Heber <heber@…> (01/10/13 20:57:48)

git-committer:

Frederik Heber <heber@…> (02/13/13 15:47:45)

Message:

FIX: MpqcParser_Parameter now simply uses Parameter<string> instead of <bool>.

• we had some silly construct with inlined template specializations before in place to change Parameter<bool>'s default behavior from 0/1 to no/yes. We might have simply used a new class ParameterBool that inherits the templated one and overrides the function with correct behavior (and could still be placed in ParameterStorage) ... but it's actually better to just use a string Parameter with a discrete set of values: yes and no.

Location:

src/Parser

Files:

• MpqcParser_Parameters.cpp (modified) (2 diffs)
• MpqcParser_Parameters.hpp (modified) (4 diffs)
• Psi3Parser_Parameters.cpp (modified) (1 diff)
• Psi3Parser_Parameters.hpp (modified) (1 diff)

src/Parser/MpqcParser_Parameters.cpp

@@ -43 +43 @@
 
 #include "Parameters/Parameter.hpp"
-
-template <>
-const std::string Value<bool>::getAsString() const throw(ParameterValueException)
-{
-  if(!ValueSet)
-    throw ParameterValueException();
-  if (value)
-    return std::string("yes");
-  else
-    return std::string("no");
-}
-
-template <>
-void Value<bool>::setAsString(const std::string _value) throw(ParameterException)
-{
-  if (_value == std::string("yes")) {
-    set(true);
-  } else if (_value == std::string("no")) {
-    set(false);
-  } else {
-    throw ParameterValueException();
-  }
-}
-
 
 MpqcParser_Parameters::MpqcParser_Parameters()
@@ -123 +99 @@
   }
 
+  // create hessian, savestate, do_gradient parameter
+  {
+    ValidBools.clear();
+    ValidBools.resize(unknownBool);
+    ValidBools[no]="no";
+    ValidBools[yes]="yes";
+    appendParameter(
+        new Parameter<std::string>(
+            ParamNames[hessianParam],
+            ValidBools,
+            ValidBools[no]));
+    appendParameter(
+        new Parameter<std::string>(
+            ParamNames[savestateParam],
+            ValidBools,
+            ValidBools[no]));
+    appendParameter(
+        new Parameter<std::string>(
+            ParamNames[do_gradientParam],
+            ValidBools,
+            ValidBools[true]));
+  }
+
   // add all continuous parameters
   {
-    appendParameter(new Parameter<bool>(ParamNames[hessianParam], false));
-    appendParameter(new Parameter<bool>(ParamNames[savestateParam], false));
-    appendParameter(new Parameter<bool>(ParamNames[do_gradientParam], true));
     appendParameter(new Parameter<int>(ParamNames[maxiterParam], 1000));
     appendParameter(new Parameter<int>(ParamNames[memoryParam], 16000000));

src/Parser/MpqcParser_Parameters.hpp

@@ -26 +26 @@
 #include "Parameters/Value.hpp"
 
-// specialization for bool (we want "yes/no" not "1/0")
-template <> const std::string Value<bool>::getAsString() const throw(ParameterValueException);
-template <> void Value<bool>::setAsString(const std::string _value) throw(ParameterException);
 
 class MpqcParser;
@@ -78 +75 @@
   };
 
+  /** Enumeration of all known boolean valus.
+   *
+   */
+  enum Bools {
+    no=0,         //!< false or not set
+    yes=1,        //!< true or set
+    unknownBool   //!> designates an unknown bool
+  };
+
   /** Enumeration of all known integration methods
    *
@@ -95 +101 @@
 private:
 
-
   //!> vector with all available theories in same order as enum Theory.
   std::vector<std::string> ValidTheories;
@@ -101 +106 @@
   //!> vector with all available integration methods in same order as enum IntegrationMethod.
   std::vector<std::string> ValidIntegrationMethods;
+
+  //!> vector with all available bools in same order as enum Bools.
+  std::vector<std::string> ValidBools;
 
   bool checkWorldElementsAgainstCurrentBasis() const;

src/Parser/Psi3Parser_Parameters.cpp

@@ -45 +45 @@
 
 #include "Parameters/Parameter.hpp"
-
-// TODO: Value<bool>::getAsString() must be defined inline otherwise we get multiple definition of virtual thunk compilation errors
-template <>
-inline const std::string Value<bool>::getAsString() const throw(ParameterValueException)
-{
-  if(!ValueSet)
-    throw ParameterValueException();
-  if (value)
-    return std::string("yes");
-  else
-    return std::string("no");
-}
-
-// TODO: Value<bool>::setAsString must be defined inline otherwise we get multiple definition of virtual thunk compilation errors
-template <>
-inline void Value<bool>::setAsString(const std::string _value) throw(ParameterException)
-{
-  if (_value == std::string("yes")) {
-    set(true);
-  } else if (_value == std::string("no")) {
-    set(false);
-  } else {
-    throw ParameterValueException();
-  }
-}
 
 

src/Parser/Psi3Parser_Parameters.hpp

@@ -25 +25 @@
 #include "Parameters/Value.hpp"
 
-// specialization for bool (we want "yes/no" not "1/0")
-template <> inline const std::string Value<bool>::getAsString() const throw(ParameterValueException);
-template <> inline void Value<bool>::setAsString(const std::string _value) throw(ParameterException);
 
 class Psi3Parser;