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
        Candidate_v1.7.0
        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
      
      
      
| Rev | Line |  | 
|---|
| [cae614] | 1 | /* | 
|---|
|  | 2 | * BaseFillerPrepator.hpp | 
|---|
|  | 3 | * | 
|---|
|  | 4 | *  Created on: Sep 2, 2014 | 
|---|
|  | 5 | *      Author: heber | 
|---|
|  | 6 | */ | 
|---|
|  | 7 |  | 
|---|
|  | 8 | #ifndef BASEFILLERPREPARATOR_HPP_ | 
|---|
|  | 9 | #define BASEFILLERPREPARATOR_HPP_ | 
|---|
|  | 10 |  | 
|---|
|  | 11 | // include config.h | 
|---|
|  | 12 | #ifdef HAVE_CONFIG_H | 
|---|
|  | 13 | #include <config.h> | 
|---|
|  | 14 | #endif | 
|---|
|  | 15 |  | 
|---|
|  | 16 | class atom; | 
|---|
|  | 17 | class Filler; | 
|---|
|  | 18 | class FillPredicate; | 
|---|
|  | 19 | class Inserter; | 
|---|
|  | 20 | class LinkedCell_deprecated; | 
|---|
|  | 21 | class Mesh; | 
|---|
|  | 22 | class molecule; | 
|---|
|  | 23 | class Tesselation; | 
|---|
|  | 24 |  | 
|---|
|  | 25 | #include <vector> | 
|---|
|  | 26 |  | 
|---|
|  | 27 | /** BaseFillerPrepator is the base class for all specific filler preparators. | 
|---|
|  | 28 | * | 
|---|
|  | 29 | * Specific preparators combine all the various aspects of filling into a specific | 
|---|
|  | 30 | * package for easy and convenient calling for returning a filler function. | 
|---|
|  | 31 | * | 
|---|
|  | 32 | * It defines both the interface and implements some common functions. | 
|---|
|  | 33 | */ | 
|---|
|  | 34 | class BaseFillerPreparator | 
|---|
|  | 35 | { | 
|---|
|  | 36 | public: | 
|---|
|  | 37 | BaseFillerPreparator(molecule *_filler); | 
|---|
|  | 38 | virtual ~BaseFillerPreparator(); | 
|---|
|  | 39 |  | 
|---|
|  | 40 | void addSurfacePredicate( | 
|---|
|  | 41 | const double _radius, | 
|---|
|  | 42 | std::vector<atom *> &_atoms); | 
|---|
|  | 43 | void addRandomInserter( | 
|---|
|  | 44 | const double _RandAtomDisplacement, | 
|---|
|  | 45 | const double _RandMoleculeDisplacement, | 
|---|
|  | 46 | const bool _DoRotate); | 
|---|
|  | 47 | void addVoidPredicate( | 
|---|
|  | 48 | const double _mindistance); | 
|---|
|  | 49 | bool operator()(); | 
|---|
|  | 50 |  | 
|---|
|  | 51 | /* The operator is just a getter for the constructed fillerFunction. | 
|---|
|  | 52 | * | 
|---|
|  | 53 | * \return allocated Filler (is not deleted here) | 
|---|
|  | 54 | */ | 
|---|
|  | 55 | Filler* obtainFiller() | 
|---|
|  | 56 | { | 
|---|
|  | 57 | Filler *temp = fillerFunction; | 
|---|
|  | 58 | fillerFunction = NULL; | 
|---|
|  | 59 | return temp; | 
|---|
|  | 60 | } | 
|---|
|  | 61 |  | 
|---|
|  | 62 | protected: | 
|---|
|  | 63 | molecule *filler; | 
|---|
|  | 64 | FillPredicate * surface_predicate; | 
|---|
|  | 65 | LinkedCell_deprecated * LC; | 
|---|
|  | 66 | Tesselation * TesselStruct; | 
|---|
|  | 67 | FillPredicate *voidnode_predicate; | 
|---|
|  | 68 | FillPredicate *Andpredicate; | 
|---|
|  | 69 | Mesh *mesh; | 
|---|
|  | 70 | Inserter *inserter; | 
|---|
|  | 71 | Filler *fillerFunction; | 
|---|
|  | 72 | }; | 
|---|
|  | 73 |  | 
|---|
|  | 74 |  | 
|---|
|  | 75 | #endif /* BASEFILLERPREPARATOR_HPP_ */ | 
|---|
       
      
  Note:
 See   
TracBrowser
 for help on using the repository browser.