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 796aa6 was a33ea5, checked in by Tillmann Crueger <crueger@…>, 14 years ago |
Added a method to the AtomSetMixin that allows mapping arbitrary functions to the position of all atoms
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Property mode
set to
100644
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File size:
1.9 KB
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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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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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67 | if(atom->node)
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68 | *atom->node = f(*atom->node);
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69 | }
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70 | Function &f;
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71 | };
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72 | };
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73 |
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74 | template<class Set>
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75 | inline void AtomSetMixin<Set>::translate(const Vector &translater){
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76 | BOOST_FOREACH(atom *atom,*this){
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77 | if(atom->node){
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78 | *(atom->node) += translater;
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79 | }
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80 | }
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81 | }
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82 |
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83 | template<class Set>
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84 | template<class Function>
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85 | inline void AtomSetMixin<Set>::transformNodes(Function f){
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86 | std::for_each(this->begin(),
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87 | this->end(),
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88 | AtomSetMixin::workOnNodePointer<Function>(f));
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89 | }
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90 |
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91 | // allows simpler definition of AtomSets
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92 | #define ATOMSET(container_type) AtomSetMixin<container_type<atom*> >
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93 |
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94 | #endif /* ATOMSET_HPP_ */
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