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