Changeset 426f2a

Timestamp:

Aug 5, 2010, 2:45:59 PM (15 years ago)

Author:

Tillmann Crueger <crueger@…>

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:

00abfc

Parents:

d36ffb

git-author:

Tillmann Crueger <crueger@…> (08/05/10 14:24:41)

git-committer:

Tillmann Crueger <crueger@…> (08/05/10 14:45:59)

Message:

Added a method to enumerate formulas

Location:

src

Files:

• Formula.cpp (modified) (1 diff)
• Formula.hpp (modified) (4 diffs)

src/Formula.cpp

@@ -230 +230 @@
 }
 
+enumeration<Formula::key_type> Formula::enumerateElements() const{
+  enumeration<key_type> res(1);
+  for(Formula::const_iterator iter=begin();iter!=end();++iter){
+    res.add(iter->first);
+  }
+  return res;
+}
+
 const unsigned int Formula::operator[](const element *element) const{
   ASSERT(element,"Invalid pointer in access of Formula");

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);
@@ -83 +84 @@
   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;