source: src/Box_BoundaryConditions.hpp@ 8453b3

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 8453b3 was 97f9b9, checked in by Frederik Heber <heber@…>, 13 years ago

SetBoundaryConditionsAction requires vector<string> instead of string for parameter newconditions.

  • we also added new setters to Box and Box_BoundaryConditions to enable it.
  • TESTFIX: Boundary conditions now have to be supplied as e.g. Wrap Wrap Wrap and not "Wrap,Wrap,Wrap" on the command line.
  • stream operator for Box_BoundaryConditions now also splits by "," and by " ", enhanced unit test function inputTest() on this.
  • Property mode set to 100644
File size: 2.3 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;
25
26namespace BoundaryConditions {
27
28 //!> typedef for enumeration of boundary conditions
29 typedef enum{
30 Wrap,
31 Bounce,
32 Ignore,
33 MAX_BoundaryCondition_t
34 } BoundaryCondition_t;
35
36 //!> typedef for vector containing boundary conditions
37 typedef std::vector<BoundaryCondition_t> Conditions_t;
38
39 /** This class is a convenience wrapper for the vector of BoundaryCondition_t.
40 *
41 * Here, we place functions for easily printing the boundary conditions,
42 * converting from string to enum, and so on.
43 */
44 class BCContainer : public Conditions_t
45 {
46 //!> grant unit test access to private members
47 friend class ::Box_BoundaryConditionsTest;
48 public:
49
50 BCContainer();
51 ~BCContainer();
52
53 // getter and setter
54 const Conditions_t & get() const;
55 const BoundaryCondition_t get(size_t index) const;
56 void set(const Conditions_t &_conditions);
57 void set(const std::vector< std::string > &_conditions);
58 void set(size_t index, const BoundaryCondition_t _condition);
59 void set(size_t index, const std::string &_conditions);
60
61 // converter
62 const std::string & getName(const BoundaryCondition_t &condition) const;
63 const BoundaryCondition_t &getEnum(const std::string &condition) const;
64
65
66 private:
67 //!> typedef for the internal enum to string map
68 typedef std::map<BoundaryCondition_t, std::string> EnumToStringMap;
69 //!> instance of the enum to string conversion bimap
70 EnumToStringMap ConverterBiMap;
71
72 //!> typedef for the internal string to enum map
73 typedef std::map<std::string, BoundaryCondition_t> StringToEnumMap;
74 //!> instance of the string to enum conversion bimap
75 StringToEnumMap ReConverterBiMap;
76 };
77
78} /* namespace BoundaryConditions */
79
80std::ostream &operator<<(std::ostream &out, const BoundaryConditions::BCContainer &t);
81
82std::istream &operator>>(std::istream &in, BoundaryConditions::BCContainer &t);
83
84
85#endif /* BOX_BOUNDARYCONDITIONS_HPP_ */
Note: See TracBrowser for help on using the repository browser.