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
|
File size:
1.8 KB
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Rev | Line | |
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[f96874] | 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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