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
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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