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
Candidate_v1.7.0
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 f7f995 was 57f743, checked in by Frederik Heber <heber@…>, 14 years ago |
|
FIX: AtomIdDescriptor was not using internal_iterator but full ObservedIterator.
- this causes messy update()-cascades because on destruction of the iterator
during the find, which is e.g. used by AtomIdSet::const_iterator(!), an
Observer signal was triggered.
- NOTE: In Descriptors we may _always_ use internal iterators, as this never
does any harm to the World with respect to insertion/removal of atoms or
molecules.
- this [closed #182].
|
-
Property mode
set to
100644
|
|
File size:
1.2 KB
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| 1 | /*
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| 2 | * Project: MoleCuilder
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| 3 | * Description: creates and alters molecular systems
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| 4 | * Copyright (C) 2010-2012 University of Bonn. All rights reserved.
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| 5 | * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
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| 6 | */
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| 7 |
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| 8 | /*
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| 9 | * AtomIdDescriptor.cpp
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| 10 | *
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| 11 | * Created on: Feb 5, 2010
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| 12 | * Author: crueger
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| 13 | */
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| 14 |
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| 15 | // include config.h
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| 16 | #ifdef HAVE_CONFIG_H
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| 17 | #include <config.h>
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| 18 | #endif
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| 19 |
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| 20 | #include "CodePatterns/MemDebug.hpp"
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| 21 |
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| 22 | #include "AtomIdDescriptor.hpp"
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| 23 | #include "AtomIdDescriptor_impl.hpp"
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| 24 |
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| 25 | #include "Atom/atom.hpp"
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| 26 | #include "CodePatterns/Observer/ObservedContainer_impl.hpp"
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| 27 |
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| 28 | using namespace std;
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| 29 |
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| 30 |
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| 31 | AtomIdDescriptor_impl::AtomIdDescriptor_impl(atomId_t _id) :
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| 32 | id(_id)
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| 33 | {}
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| 34 |
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| 35 | AtomIdDescriptor_impl::~AtomIdDescriptor_impl()
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| 36 | {}
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| 37 |
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| 38 | bool AtomIdDescriptor_impl::predicate(std::pair<atomId_t,atom*> atom) {
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| 39 | return atom.first==id;
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| 40 | }
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| 41 |
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| 42 | AtomDescriptor AtomById(atomId_t id){
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| 43 | return AtomDescriptor(AtomDescriptor::impl_ptr(new AtomIdDescriptor_impl(id)));
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| 44 | }
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| 45 |
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| 46 | atom *AtomIdDescriptor_impl::find(){
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| 47 | World::AtomSet &atoms = getAtoms();
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| 48 | World::AtomSet::const_iterator res = atoms.find(id);
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| 49 | return (res!=atoms.end())?((*res).second):0;
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| 50 | }
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| 51 |
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| 52 | vector<atom*> AtomIdDescriptor_impl::findAll(){
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| 53 | atom *res = find();
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| 54 | return (res)?(vector<atom*>(1,res)):(vector<atom*>());
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| 55 | }
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