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 e41c48 was 952f38, checked in by Frederik Heber <heber@…>, 15 years ago |
|
created LibMolecuilderHelpers.
- is shared
- renamed log.[ch]pp -> Log.[ch]pp
- renamed verbose.[ch]pp -> Verbose.[ch]pp
- renamed info.[ch]pp -> Info.[ch]pp
- contains: Assert, MemDebug, Log, logger, errorlogger, Verbose, Info
- had to change includes practically everywhere.
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-
Property mode
set to
100644
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File size:
1.3 KB
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| Rev | Line | |
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| [818eda] | 1 | /*
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| 2 | * MoleculeSelectionDescriptor.cpp
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| 3 | *
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| 4 | * Created on: Jul 16, 2010
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| 5 | * Author: crueger
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| 6 | */
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| 7 |
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| 8 | #include "Descriptors/MoleculeSelectionDescriptor.hpp"
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| 9 | #include "Descriptors/MoleculeSelectionDescriptor_impl.hpp"
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| 10 |
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| [952f38] | 11 | #include "Helpers/helpers.hpp"
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| [818eda] | 12 |
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| 13 | MoleculeSelectionDescriptor_impl::MoleculeSelectionDescriptor_impl(){}
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| 14 |
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| 15 | MoleculeSelectionDescriptor_impl::~MoleculeSelectionDescriptor_impl(){}
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| 16 |
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| 17 | bool MoleculeSelectionDescriptor_impl::predicate(std::pair<moleculeId_t,molecule*> molecule){
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| 18 | return getSelectedMolecules().count(molecule.first);
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| 19 | }
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| 20 |
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| 21 | molecule* MoleculeSelectionDescriptor_impl::find(){
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| 22 | World::MoleculeSet &set = getSelectedMolecules();
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| 23 | World::MoleculeSet::internal_iterator begin = set.begin_internal();
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| 24 | return (begin!=set.end_internal())?(begin->second):0;
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| 25 | }
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| 26 |
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| 27 | std::vector<molecule*> MoleculeSelectionDescriptor_impl::findAll(){
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| 28 | std::vector<molecule*> res;
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| 29 | World::MoleculeSet &set = getSelectedMolecules();
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| 30 | transform(set.begin_internal(),
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| 31 | set.end_internal(),
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| 32 | back_inserter(res),
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| 33 | _take<molecule*,World::MoleculeSet::value_type>::get);
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| 34 | return res;
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| 35 | }
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| 36 |
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| 37 | World::MoleculeSet& MoleculeSelectionDescriptor_impl::getSelectedMolecules(){
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| 38 | return World::getInstance().selectedMolecules;
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| 39 | }
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| 40 |
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| 41 | MoleculeDescriptor MoleculesBySelection(){
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| 42 | return MoleculeDescriptor(MoleculeDescriptor::impl_ptr(new MoleculeSelectionDescriptor_impl()));
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| 43 | }
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