source: src/Descriptors/MoleculeOfAtomSelectionDescriptor_impl.hpp@ ea7a50

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 ea7a50 was ea7a50, checked in by Frederik Heber <heber@…>, 13 years ago

Rewrote some of the descriptors such that they access World's AtomSet and MoleculeSet directly.
  • Property mode set to 100644
File size: 836 bytes
RevLine 
[c42e60]1/*
2 * MoleculeOfAtomSelectionDescriptor_impl.hpp
3 *
4 * Created on: Jul 16, 2010
5 * Author: crueger
6 */
7
8#ifndef MOLECULEOFATOMSELECTIONDESCRIPTOR_IMPL_HPP_
9#define MOLECULEOFATOMSELECTIONDESCRIPTOR_IMPL_HPP_
10
[56f73b]11// include config.h
12#ifdef HAVE_CONFIG_H
13#include <config.h>
14#endif
15
16
[c42e60]17#include "Descriptors/MoleculeDescriptor_impl.hpp"
18
19class MoleculeOfAtomSelectionDescriptor_impl : public MoleculeDescriptor_impl{
20public:
21 MoleculeOfAtomSelectionDescriptor_impl();
22 virtual ~MoleculeOfAtomSelectionDescriptor_impl();
23 bool predicate(std::pair<moleculeId_t,molecule*> molecule);
24protected:
25 // need to overide more than the standard methods to make this fast
26 virtual molecule* find();
27 virtual std::vector<molecule*> findAll();
[ea7a50]28
29 World::AtomSet& getSelectedAtoms();
[c42e60]30};
31
32#endif /* MOLECULEOFATOMSELECTIONDESCRIPTOR_IMPL_HPP_ */
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