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 d1c5e2 was d1c5e2, checked in by Tillmann Crueger <crueger@…>, 16 years ago |
|
Improved Descriptor mechanism to allow calculations using descriptors.
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-
Property mode
set to
100644
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File size:
936 bytes
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| Rev | Line | |
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| [fc1b24] | 1 | /*
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| 2 | * AtomIdDescriptor.cpp
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| 3 | *
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| 4 | * Created on: Feb 5, 2010
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| 5 | * Author: crueger
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| 6 | */
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| 7 |
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| 8 | #include "AtomIdDescriptor.hpp"
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| 9 |
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| 10 | #include "atom.hpp"
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| 11 |
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| 12 | using namespace std;
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| 13 |
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| 14 | AtomIdDescriptor::AtomIdDescriptor(int _id) :
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| 15 | id(_id)
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| 16 | {}
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| 17 |
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| 18 | AtomIdDescriptor::~AtomIdDescriptor()
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| 19 | {}
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| 20 |
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| [d1c5e2] | 21 | bool AtomIdDescriptor::predicate(std::pair<int,atom*> atom) {
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| 22 | return atom.second->getId()==id;
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| 23 | }
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| 24 |
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| 25 | AtomDescriptor::desc_ptr AtomIdDescriptor::clone() const{
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| 26 | return desc_ptr(new AtomIdDescriptor(id));
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| 27 | }
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| 28 |
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| 29 | #if 0
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| 30 |
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| 31 | // so far the lookuptable for Atoms-by-id does not work, since atoms don't get an ID upon creation.
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| 32 | // instead of this we rely on walking through all atoms.
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| [fc1b24] | 33 |
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| 34 | atom *AtomIdDescriptor::find(){
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| 35 | map<int,atom*> atoms = getAtoms();
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| 36 | map<int,atom*>::iterator res = atoms.find(id);
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| 37 | return (res!=atoms.end())?((*res).second):0;
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| 38 | }
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| 39 |
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| 40 | vector<atom*> AtomIdDescriptor::findAll(){
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| 41 | atom *res = find();
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| 42 | return (res)?(vector<atom*>(1,res)):(vector<atom*>());
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| 43 | }
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| [d1c5e2] | 44 |
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| 45 | #endif
|
|---|
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