source: src/Descriptors/AtomDescriptor.cpp@ fc1b24

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
Last change on this file since fc1b24 was fc1b24, checked in by Tillmann Crueger <crueger@…>, 15 years ago

Added descriptors that allow multiple kinds of access to atoms
  • Property mode set to 100644
File size: 999 bytes
Line 
1/*
2 * AtomDescriptor.cpp
3 *
4 * Created on: Feb 5, 2010
5 * Author: crueger
6 */
7
8#include "AtomDescriptor.hpp"
9
10#include "World.hpp"
11
12#include <boost/bind.hpp>
13
14using namespace std;
15
16typedef map<int,atom*> atoms_t;
17typedef atoms_t::iterator atoms_iter_t;
18
19AtomDescriptor::AtomDescriptor()
20{
21}
22
23AtomDescriptor::~AtomDescriptor()
24{
25}
26
27
28atoms_t& AtomDescriptor::getAtoms(){
29 return World::get()->atoms;
30}
31
32AtomPredicateDescriptor::AtomPredicateDescriptor()
33{
34}
35
36AtomPredicateDescriptor::~AtomPredicateDescriptor()
37{
38}
39
40atom* AtomPredicateDescriptor::find() {
41 atoms_t atoms = getAtoms();
42 atoms_iter_t res = find_if(atoms.begin(),atoms.end(),boost::bind(&AtomPredicateDescriptor::predicate,this,_1));
43 return (res!=atoms.end())?((*res).second):0;
44}
45
46vector<atom*> AtomPredicateDescriptor::findAll() {
47 vector<atom*> res;
48 atoms_t atoms = getAtoms();
49 atoms_iter_t iter;
50 for(iter=atoms.begin();iter!=atoms.end();++iter) {
51 if(predicate(*iter))
52 res.push_back((*iter).second);
53 }
54}
Note: See TracBrowser for help on using the repository browser.