source: src/Box_BoundaryConditions.hpp@ fae462

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
Last change on this file since fae462 was de2031, checked in by Frederik Heber <heber@…>, 13 years ago

BoundaryConditionValidator implemented

  • Property mode set to 100644
File size: 2.4 KB
Line 
1/*
2 * Box_BoundaryConditions.hpp
3 *
4 * Created on: Jan 2, 2012
5 * Author: heber
6 */
7
8#ifndef BOX_BOUNDARYCONDITIONS_HPP_
9#define BOX_BOUNDARYCONDITIONS_HPP_
10
11// include config.h
12#ifdef HAVE_CONFIG_H
13#include <config.h>
14#endif
15
16#include <boost/array.hpp>
17#include <iosfwd>
18#include <map>
19#include <vector>
20#include <string>
21
22#include "LinearAlgebra/defs.hpp"
23
24class Box_BoundaryConditionsTest;
25class BoundaryConditionValidator;
26
27namespace BoundaryConditions {
28
29 //!> typedef for enumeration of boundary conditions
30 typedef enum{
31 Wrap,
32 Bounce,
33 Ignore,
34 MAX_BoundaryCondition_t
35 } BoundaryCondition_t;
36
37 //!> typedef for vector containing boundary conditions
38 typedef std::vector<BoundaryCondition_t> Conditions_t;
39
40 /** This class is a convenience wrapper for the vector of BoundaryCondition_t.
41 *
42 * Here, we place functions for easily printing the boundary conditions,
43 * converting from string to enum, and so on.
44 */
45 class BCContainer : public Conditions_t
46 {
47 //!> grant unit test access to private members
48 friend class ::Box_BoundaryConditionsTest;
49 friend class ::BoundaryConditionValidator;
50 public:
51
52 BCContainer();
53 ~BCContainer();
54
55 // getter and setter
56 const Conditions_t & get() const;
57 const BoundaryCondition_t get(size_t index) const;
58 void set(const Conditions_t &_conditions);
59 void set(const std::vector< std::string > &_conditions);
60 void set(size_t index, const BoundaryCondition_t _condition);
61 void set(size_t index, const std::string &_conditions);
62
63 // converter
64 const std::string & getName(const BoundaryCondition_t &condition) const;
65 const BoundaryCondition_t &getEnum(const std::string &condition) const;
66
67
68 private:
69 //!> typedef for the internal enum to string map
70 typedef std::map<BoundaryCondition_t, std::string> EnumToStringMap;
71 //!> instance of the enum to string conversion bimap
72 EnumToStringMap ConverterBiMap;
73
74 //!> typedef for the internal string to enum map
75 typedef std::map<std::string, BoundaryCondition_t> StringToEnumMap;
76 //!> instance of the string to enum conversion bimap
77 StringToEnumMap ReConverterBiMap;
78 };
79
80} /* namespace BoundaryConditions */
81
82std::ostream &operator<<(std::ostream &out, const BoundaryConditions::BCContainer &t);
83
84std::istream &operator>>(std::istream &in, BoundaryConditions::BCContainer &t);
85
86
87#endif /* BOX_BOUNDARYCONDITIONS_HPP_ */
Note: See TracBrowser for help on using the repository browser.