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 c66537 was 8f4df1, checked in by Frederik Heber <heber@…>, 15 years ago |
Merge branch 'AtomicPositionEncapsulation' into stable
Conflicts:
src/Actions/AtomAction/ChangeElementAction.cpp
src/Actions/WorldAction/RemoveSphereOfAtomsAction.cpp
src/Makefile.am
src/UIElements/TextUI/TextDialog.cpp
src/analysis_correlation.hpp
src/atom.cpp
src/atom_atominfo.hpp
src/bond.cpp
src/boundary.cpp
src/molecule_geometry.cpp
src/tesselation.cpp
src/tesselationhelpers.cpp
src/triangleintersectionlist.cpp
src/unittests/Makefile.am
- fixed #includes due to moves to Helpers and LinearAlgebra
- moved VectorInterface.* and vector_ops.* to LinearAlgebra
- no more direct access of atom::node, remapped to set/getPosition()
- no more direct access to atom::type, remapped to set/getType() (also in atom due to
derivation and atominfo::AtomicElement is private not protected).
|
-
Property mode
set to
100644
|
File size:
1.9 KB
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Rev | Line | |
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[5a5c47] | 1 | /*
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| 2 | * AtomSet.hpp
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| 3 | *
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| 4 | * Created on: Jul 30, 2010
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| 5 | * Author: crueger
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| 6 | */
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| 7 |
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| 8 | #ifndef ATOMSET_HPP_
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| 9 | #define ATOMSET_HPP_
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| 10 |
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| 11 |
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| 12 | #include <functional>
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| 13 | #include <algorithm>
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| 14 | #include <boost/foreach.hpp>
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| 15 | #include <limits>
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| 16 |
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| 17 | /**
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| 18 | * A simple mixin to give any STL conforming structure fast Vector abilities
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| 19 | *
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| 20 | * TODO: make this work for maps
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| 21 | */
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| 22 |
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| 23 | #include "atom.hpp"
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| 24 | #include <list>
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| 25 |
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| 26 | // this tests, whether we actually have a Vector
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| 27 | template <class V>
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| 28 | struct is_atom{};
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| 29 |
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| 30 | template <>
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| 31 | struct is_atom<atom*>{
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| 32 | typedef void wrong_type;
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| 33 | };
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| 34 |
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| 35 | template <class Set>
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| 36 | class AtomSetMixin : public Set
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| 37 | {
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| 38 | // when our set carries something besides a atom* this will produce an error
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| 39 | typedef typename is_atom<typename Set::value_type>::wrong_type check_for_atom;
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| 40 | public:
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| 41 | // typedefs for STL conforming structure
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| 42 | typedef typename Set::iterator iterator;
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| 43 | typedef typename Set::const_iterator const_iterator;
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| 44 |
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| 45 | AtomSetMixin() :
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| 46 | Set()
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| 47 | {}
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| 48 |
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| 49 | AtomSetMixin(const Set& src) :
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| 50 | Set(src)
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| 51 | {}
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| 52 | virtual ~AtomSetMixin(){}
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| 53 |
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| 54 | /**
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| 55 | * translate all Atoms within this set by a specified amount
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| 56 | */
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[a33ea5] | 57 | void translate(const Vector &translater);
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| 58 |
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| 59 | template<class Function>
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| 60 | void transformNodes(Function f);
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| 61 |
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| 62 | private:
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| 63 | template<class Function>
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| 64 | struct workOnNodePointer {
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| 65 | workOnNodePointer(Function &_f) : f(_f){}
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| 66 | void operator()(atom *atom){
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[8f4df1] | 67 | atom->setPosition(f(atom->getPosition()));
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[5a5c47] | 68 | }
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[a33ea5] | 69 | Function &f;
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| 70 | };
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[5a5c47] | 71 | };
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| 72 |
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[a33ea5] | 73 | template<class Set>
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| 74 | inline void AtomSetMixin<Set>::translate(const Vector &translater){
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| 75 | BOOST_FOREACH(atom *atom,*this){
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[8f4df1] | 76 | *(atom) += translater;
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[a33ea5] | 77 | }
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| 78 | }
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| 79 |
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| 80 | template<class Set>
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| 81 | template<class Function>
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| 82 | inline void AtomSetMixin<Set>::transformNodes(Function f){
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| 83 | std::for_each(this->begin(),
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| 84 | this->end(),
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| 85 | AtomSetMixin::workOnNodePointer<Function>(f));
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| 86 | }
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| 87 |
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[5a5c47] | 88 | // allows simpler definition of AtomSets
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| 89 | #define ATOMSET(container_type) AtomSetMixin<container_type<atom*> >
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| 90 |
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| 91 | #endif /* ATOMSET_HPP_ */
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