Changeset b88fe4 for src

Timestamp:

Apr 6, 2011, 1:50:41 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:

b94634

Parents:

00bb38

git-author:

Frederik Heber <heber@…> (04/01/11 22:03:21)

git-committer:

Frederik Heber <heber@…> (04/06/11 13:50:41)

Message:

Removed Exceptions/FormulaStringParseException.

• is now boost::exceptions-derived and part of Formula.

Location:

src

Files:

• Descriptors/MoleculeFormulaDescriptor.cpp (modified) (1 diff)
• Descriptors/MoleculeFormulaDescriptor.hpp (modified) (1 diff)
• Exceptions/FormulaStringParseException.cpp (deleted)
• Exceptions/FormulaStringParseException.hpp (deleted)
• Exceptions/Makefile.am (modified) (2 diffs)
• Formula.cpp (modified) (3 diffs)
• Formula.hpp (modified) (1 diff)

src/Descriptors/MoleculeFormulaDescriptor.cpp

@@ -23 +23 @@
 #include "MoleculeFormulaDescriptor_impl.hpp"
 
+#include "Formula.hpp"
 #include "molecule.hpp"
 

src/Descriptors/MoleculeFormulaDescriptor.hpp

@@ -16 +16 @@
 
 #include "Descriptors/MoleculeDescriptor.hpp"
-#include "Exceptions/FormulaStringParseException.hpp"
 
-class Formula;
+#include "Formula.hpp"
 
 MoleculeDescriptor MoleculeByFormula(const Formula&);

src/Exceptions/Makefile.am

@@ -12 +12 @@
   MissingValueException.cpp \
   NotOnSurfaceException.cpp \
-  ShapeException.cpp \
-  FormulaStringParseException.cpp
+  ShapeException.cpp
         
                                   
@@ -20 +19 @@
   IllegalTypeException.hpp \
   MissingValueException.hpp \
-  NotOnSurfaceException.hpp \
-  FormulaStringParseException.hpp
+  NotOnSurfaceException.hpp
 
 

src/Formula.cpp

@@ -103 +103 @@
       sub.parseFromString(++it,end,nextdelim);
       if(!sub.getElementCount()){
-        throw(FormulaStringParseException(__FILE__,__LINE__));
+        throw FormulaStringParseException() << FormulaString( string(it, end) );
       }
       int count = parseMaybeNumber(++it,end);
@@ -112 +112 @@
     // Atom names start with a capital letter
     if(!CapitalLetters.isInRange(*it))
-      throw(FormulaStringParseException(__FILE__,__LINE__));
+      throw FormulaStringParseException() << FormulaString( string(it, end) );
     shorthand+=(*it++);
     // the rest of the name follows
@@ -120 +120 @@
     // test if the shorthand exists
     if(!World::getInstance().getPeriode()->FindElement(shorthand))
-      throw(FormulaStringParseException(__FILE__,__LINE__));
+      throw FormulaStringParseException() << FormulaString( string(it, end) );
     // done, we can get the next one
     addElements(shorthand,count);
   }
   if(it==end && delimiter!=0){
-    throw(FormulaStringParseException(__FILE__,__LINE__));
+    throw FormulaStringParseException() << FormulaString( string(it, end) );
   }
 }

src/Formula.hpp

@@ -19 +19 @@
 #include <iterator>
 
-#include "Exceptions/FormulaStringParseException.hpp"
-
 #include "types.hpp"
 
 #include "CodePatterns/enumeration.hpp"
 
+#include <exception>
+#include <boost/exception.hpp>
+
+/** ============================= Begin of Exceptions ===================== */
+
+/** Base class for all exceptions regarding Formula.
+ *
+ */
+struct FormulaException : virtual std::exception, virtual boost::exception { };
+
+/** Exception information for FormulaException: string.
+ */
+typedef boost::error_info<struct tag_FormulaString, const std::string> FormulaString;
+
+/** Exception thrown when a string cannot be parsed as a formula.
+ */
+struct FormulaStringParseException : virtual FormulaException { };
+
+/** ============================== end of Exceptions ====================== */
+
 class element;
-
 
 class Formula