Action_Thermostats
Add_AtomRandomPerturbation
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
Automaking_mpqc_open
AutomationFragmentation_failures
Candidate_v1.6.0
Candidate_v1.6.1
ChangeBugEmailaddress
ChangingTestPorts
ChemicalSpaceEvaluator
Combining_Subpackages
Debian_Package_split
Debian_package_split_molecuildergui_only
Disabling_MemDebug
Docu_Python_wait
EmpiricalPotential_contain_HomologyGraph_documentation
Enable_parallel_make_install
Enhance_userguide
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
FitPartialCharges_GlobalError
Fix_ChronosMutex
Fix_StatusMsg
Fix_StepWorldTime_single_argument
Fix_Verbose_Codepatterns
ForceAnnealing_goodresults
ForceAnnealing_oldresults
ForceAnnealing_tocheck
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
GeometryObjects
Gui_displays_atomic_force_velocity
IndependentFragmentGrids_IntegrationTest
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
JobMarket_unresolvable_hostname_fix
ODR_violation_mpqc_open
PartialCharges_OrthogonalSummation
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
RotateToPrincipalAxisSystem_UndoRedo
StoppableMakroAction
Subpackage_levmar
Subpackage_vmg
ThirdParty_MPQC_rebuilt_buildsystem
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
Ubuntu_1604_changes
stable
Last change
on this file since 4464ef was df0c80, checked in by Frederik Heber <heber@…>, 9 years ago |
FIX: Filling actions did not use minimum distance for tesselated surface.
- added IsCloseEnoughSurface_FillPredicate which requires a minimum distance
to the tesselated surface (but does not care about the sign) and combines it
with an additonal IsInsideSurface_FillPredicate.
- this is now used in regular-grid, surface, and volume fill actions when
a non-zero minimum distance is given.
- TESTFIX: Test is now working.
|
-
Property mode
set to
100644
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File size:
1.7 KB
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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 | const double minimum_distance = 0.);
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44 | void addRandomInserter(
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45 | const double _RandAtomDisplacement,
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46 | const double _RandMoleculeDisplacement,
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47 | const bool _DoRotate);
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48 | void addVoidPredicate(
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49 | const double _mindistance);
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50 | bool operator()();
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51 |
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52 | /* The operator is just a getter for the constructed fillerFunction.
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53 | *
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54 | * \return allocated Filler (is not deleted here)
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55 | */
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56 | Filler* obtainFiller()
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57 | {
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58 | Filler *temp = fillerFunction;
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59 | fillerFunction = NULL;
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60 | return temp;
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61 | }
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62 |
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63 | protected:
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64 | molecule *filler;
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65 | FillPredicate * surface_predicate;
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66 | LinkedCell_deprecated * LC;
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67 | Tesselation * TesselStruct;
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68 | FillPredicate *voidnode_predicate;
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69 | FillPredicate *Andpredicate;
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70 | Mesh *mesh;
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71 | Inserter *inserter;
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72 | Filler *fillerFunction;
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73 | };
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74 |
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75 |
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76 | #endif /* BASEFILLERPREPARATOR_HPP_ */
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