Changeset 7042f45 for src/Descriptors

Timestamp:

Feb 26, 2010, 11:47:16 AM (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:

24a5e0

Parents:

cf1a07

Message:

Changed the type of AtomIds and MoleculeIds to an opaque type

Location:

src/Descriptors

Files:

• AtomDescriptor.cpp (modified) (3 diffs)
• AtomDescriptor_impl.hpp (modified) (2 diffs)
• AtomIdDescriptor.cpp (modified) (2 diffs)
• AtomIdDescriptor.hpp (modified) (1 diff)
• AtomIdDescriptor_impl.hpp (modified) (2 diffs)

src/Descriptors/AtomDescriptor.cpp

@@ -19 +19 @@
 using namespace std;
 
-typedef map<int,atom*> atoms_t;
-typedef atoms_t::iterator atoms_iter_t;
+typedef World::AtomSet::iterator atoms_iter_t;
 
 /************************ Forwarding object **************************************/
@@ -68 +67 @@
 }
 
-atoms_t& AtomDescriptor_impl::getAtoms(){
+World::AtomSet& AtomDescriptor_impl::getAtoms(){
   return World::get()->atoms;
 }
 
 atom* AtomDescriptor_impl::find() {
-  atoms_t atoms = getAtoms();
+  World::AtomSet atoms = getAtoms();
   atoms_iter_t res = find_if(atoms.begin(),atoms.end(),boost::bind(&AtomDescriptor_impl::predicate,this,_1));
   return (res!=atoms.end())?((*res).second):0;
@@ -80 +79 @@
 vector<atom*> AtomDescriptor_impl::findAll() {
   vector<atom*> res;
-  atoms_t atoms = getAtoms();
+  World::AtomSet atoms = getAtoms();
   atoms_iter_t iter;
   for(iter=atoms.begin();iter!=atoms.end();++iter) {

src/Descriptors/AtomDescriptor_impl.hpp

@@ -1 +1 @@
 #ifndef ATOMDESCRIPTOR_IMPL_HPP
 #define ATOMDESCRIPTOR_IMPL_HPP
+
+#include "Descriptors/AtomDescriptor.hpp"
 
 /************************ Declarations of implementation Objects ************************/
@@ -17 +19 @@
   virtual atom* find();
   virtual std::vector<atom*> findAll();
-  std::map<int,atom*>& getAtoms();
+  World::AtomSet& getAtoms();
 };
 

src/Descriptors/AtomIdDescriptor.cpp

@@ -14 +14 @@
 
 
-AtomIdDescriptor_impl::AtomIdDescriptor_impl(int _id) :
+AtomIdDescriptor_impl::AtomIdDescriptor_impl(atomId_t _id) :
   id(_id)
 {}
@@ -25 +25 @@
 }
 
-AtomDescriptor AtomById(int id){
+AtomDescriptor AtomById(atomId_t id){
   return AtomDescriptor(AtomDescriptor::impl_ptr(new AtomIdDescriptor_impl(id)));
 }
 
 atom *AtomIdDescriptor_impl::find(){
-  map<int,atom*> atoms = getAtoms();
-  map<int,atom*>::iterator res = atoms.find(id);
+  World::AtomSet atoms = getAtoms();
+  World::AtomSet::iterator res = atoms.find(id);
   return (res!=atoms.end())?((*res).second):0;
 }

src/Descriptors/AtomIdDescriptor.hpp

@@ -9 +9 @@
 #define ATOMIDDESCRIPTOR_HPP_
 
+#include "defs.hpp"
 #include "Descriptors/AtomDescriptor.hpp"
 
-AtomDescriptor AtomById(int id);
+AtomDescriptor AtomById(atomId_t id);
 
 #endif /* ATOMIDDESCRIPTOR_HPP_ */

src/Descriptors/AtomIdDescriptor_impl.hpp

@@ -7 +7 @@
 {
 public:
-  AtomIdDescriptor_impl(int _id);
+  AtomIdDescriptor_impl(atomId_t _id);
   virtual ~AtomIdDescriptor_impl();
 
@@ -16 +16 @@
   virtual std::vector<atom*> findAll();
 private:
-  int id;
+  atomId_t id;
 };