Changeset f761c4 for src/Formula.hpp

Timestamp:

Aug 5, 2010, 7:56:22 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:

a881f5

Parents:

ec149d (diff), 7baf4a (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
Use the (diff) links above to see all the changes relative to each parent.

Message:

Merge branch 'StructureRefactoring' of jupiter:molecuilder into StructureRefactoring

File:

• src/Formula.hpp (modified) (4 diffs)

src/Formula.hpp

@@ -16 +16 @@
 
 #include "types.hpp"
+#include "helpers.hpp"
 
 class element;
@@ -22 +23 @@
 {
 public:
-  typedef element*                                      key_type;
+  typedef const element*                                key_type;
   typedef unsigned int                                  mapped_type;
   typedef std::pair<key_type, mapped_type>              value_type;
@@ -65 +66 @@
 
   unsigned int getElementCount() const;
-  bool hasElement(const element*)       const;
+  bool hasElement(key_type)             const;
   bool hasElement(atomicNumber_t)       const;
   bool hasElement(const std::string&)   const;
 
-  void operator+=(const element*);
+  void operator+=(key_type);
   void operator+=(atomicNumber_t);
   void operator+=(const std::string&);
 
-  void operator-=(const element*);
+  void operator-=(key_type);
   void operator-=(atomicNumber_t);
   void operator-=(const std::string&);
 
-  void addElements(const element*,unsigned int);
+  void addElements(key_type,unsigned int);
   void addElements(atomicNumber_t,unsigned int);
   void addElements(const std::string&,unsigned int);
 
+  void addFormula(const Formula&,unsigned int);
+
+  enumeration<key_type> enumerateElements() const;
+
   // only const versions, because someone might try to increment a previously
   // not set element
-  const unsigned int operator[](const element*) const;
+  const unsigned int operator[](key_type) const;
   const unsigned int operator[](atomicNumber_t) const;
   const unsigned int operator[](std::string)    const;
@@ -98 +103 @@
 
 private:
+  void parseFromString(std::string::const_iterator&,std::string::const_iterator&,char) throw(ParseError);
+  int parseMaybeNumber(std::string::const_iterator &it,std::string::const_iterator &end) throw(ParseError);
   // this contains all counts of elements in the formula
   // the size of the actual structure might be used in comparisons