source: src/Filling/Preparators/BaseFillerPreparator.hpp@ 4464ef

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
File size: 1.7 KB
Line 
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
16class atom;
17class Filler;
18class FillPredicate;
19class Inserter;
20class LinkedCell_deprecated;
21class Mesh;
22class molecule;
23class 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 */
34class BaseFillerPreparator
35{
36public:
37 BaseFillerPreparator(molecule *_filler);
38 virtual ~BaseFillerPreparator();
39
40 void addSurfacePredicate(
41 const double _radius,
42 std::vector<atom *> &_atoms,
43 const double minimum_distance = 0.);
44 void addRandomInserter(
45 const double _RandAtomDisplacement,
46 const double _RandMoleculeDisplacement,
47 const bool _DoRotate);
48 void addVoidPredicate(
49 const double _mindistance);
50 bool operator()();
51
52 /* The operator is just a getter for the constructed fillerFunction.
53 *
54 * \return allocated Filler (is not deleted here)
55 */
56 Filler* obtainFiller()
57 {
58 Filler *temp = fillerFunction;
59 fillerFunction = NULL;
60 return temp;
61 }
62
63protected:
64 molecule *filler;
65 FillPredicate * surface_predicate;
66 LinkedCell_deprecated * LC;
67 Tesselation * TesselStruct;
68 FillPredicate *voidnode_predicate;
69 FillPredicate *Andpredicate;
70 Mesh *mesh;
71 Inserter *inserter;
72 Filler *fillerFunction;
73};
74
75
76#endif /* BASEFILLERPREPARATOR_HPP_ */
Note: See TracBrowser for help on using the repository browser.