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 9cd807 was bf3817, checked in by Frederik Heber <heber@…>, 15 years ago |
Added ifdef HAVE_CONFIG and config.h include to each and every cpp file.
- is now topmost in front of MemDebug.hpp (and any other).
|
-
Property mode
set to
100644
|
File size:
1.3 KB
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Rev | Line | |
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[48dcbd] | 1 | /*
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| 2 | * AtomSelectionDescriptor.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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[bf3817] | 8 | // include config.h
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| 9 | #ifdef HAVE_CONFIG_H
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| 10 | #include <config.h>
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| 11 | #endif
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| 12 |
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[bbbad5] | 13 | #include "Helpers/MemDebug.hpp"
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| 14 |
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[48dcbd] | 15 | #include "Descriptors/AtomSelectionDescriptor.hpp"
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| 16 | #include "Descriptors/AtomSelectionDescriptor_impl.hpp"
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| 17 |
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[952f38] | 18 | #include "Helpers/helpers.hpp"
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[48dcbd] | 19 |
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| 20 | AtomSelectionDescriptor_impl::AtomSelectionDescriptor_impl(){}
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| 21 |
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| 22 | AtomSelectionDescriptor_impl::~AtomSelectionDescriptor_impl(){}
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| 23 |
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| 24 | bool AtomSelectionDescriptor_impl::predicate(std::pair<atomId_t,atom*> atom){
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| 25 | return getSelectedAtoms().count(atom.first);
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| 26 | }
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| 27 |
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| 28 | atom* AtomSelectionDescriptor_impl::find(){
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| 29 | World::AtomSet &set = getSelectedAtoms();
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| 30 | World::AtomSet::internal_iterator begin = set.begin_internal();
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| 31 | return (begin!=set.end_internal())?(begin->second):0;
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| 32 | }
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| 33 |
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| 34 | std::vector<atom*> AtomSelectionDescriptor_impl::findAll(){
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| 35 | std::vector<atom*> res;
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| 36 | World::AtomSet &set = getSelectedAtoms();
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| 37 | transform(set.begin_internal(),
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| 38 | set.end_internal(),
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| 39 | back_inserter(res),
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| 40 | _take<atom*,World::AtomSet::value_type>::get);
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| 41 | return res;
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| 42 | }
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| 43 |
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| 44 | World::AtomSet& AtomSelectionDescriptor_impl::getSelectedAtoms(){
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| 45 | return World::getInstance().selectedAtoms;
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| 46 | }
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| 47 |
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| 48 | AtomDescriptor AtomsBySelection(){
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| 49 | return AtomDescriptor(AtomDescriptor::impl_ptr(new AtomSelectionDescriptor_impl()));
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| 50 | }
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