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 f7307f was f96874, checked in by Frederik Heber <heber@…>, 13 years ago |
AtomMask is now a set, inherited into own class.
- this is preparatory for multiple molecules fragmentation. Otherwise AtomMask
would always have size of total system.
- introduced template Mask class and added MoleculeMask for masking molecules.
|
-
Property mode
set to
100644
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File size:
1.8 KB
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1 | /*
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2 | * Mask.hpp
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3 | *
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4 | * Created on: Sep 7, 2012
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5 | * Author: heber
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6 | */
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7 |
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8 | #ifndef MASK_HPP_
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9 | #define MASK_HPP_
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10 |
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11 |
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12 | // include config.h
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13 | #ifdef HAVE_CONFIG_H
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14 | #include <config.h>
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15 | #endif
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16 |
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17 | #include <set>
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18 |
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19 | #include "CodePatterns/Assert.hpp"
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20 |
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21 | #include "types.hpp"
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22 |
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23 | /** A Mask_t is just a set of ids such that one can use the set as a filter
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24 | * for any type by looking them up in the map.
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25 | *
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26 | * The interface is such that we have a bitmask for every given id. Only we
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27 | * store only ids associated to true.
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28 | */
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29 | template <typename T>
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30 | struct Mask_t : public std::set<T>
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31 | {
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32 | /** Checks whether the bit for the given \a id is true.
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33 | *
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34 | * @param id id to check
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35 | * @return true - bit set, false - bit not set
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36 | */
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37 | bool isTrue(const T id) const {
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38 | const typename std::set<T>::const_iterator iter = std::set<T>::find(id);
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39 | return (iter != std::set<T>::end());
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40 | }
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41 |
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42 | /** Checks whether the bit for the given \a id is true.
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43 | *
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44 | * @param id id to check
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45 | * @return true - bit set, false - bit not set
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46 | */
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47 | bool isFalse(const T id) const {
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48 | return (!isTrue(id));
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49 | }
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50 |
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51 | /** Setter for the bit associated to \a id.
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52 | *
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53 | * @param id id to set to true
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54 | */
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55 | void setTrue(const T id)
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56 | {
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57 | insert(id);
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58 | }
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59 |
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60 | /** Unsetter for the bit associated to \a id.
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61 | *
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62 | * @param id id to set to false
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63 | */
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64 | void setFalse(const T id)
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65 | {
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66 | typename std::set<T>::iterator iter = std::set<T>::find(id);
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67 | if (iter != std::set<T>::end())
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68 | erase(iter);
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69 | }
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70 |
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71 | /** Use in printing the bit mask bit by bit.
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72 | *
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73 | * @param id bit to print
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74 | * @return "t" or "f" whether bit is set or not.
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75 | */
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76 | const char* printBit(const T id) const
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77 | {
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78 | const typename std::set<T>::const_iterator iter = std::set<T>::find(id);
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79 | return (iter != std::set<T>::end() ? "t" : "f");
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80 | }
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81 | };
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82 |
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83 |
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84 | #endif /* MASK_HPP_ */
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