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
        Candidate_v1.7.0
        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
      
      
      
| Rev | Line |  | 
|---|
| [0286bc] | 1 | /* | 
|---|
|  | 2 | * Values.hpp | 
|---|
|  | 3 | * | 
|---|
|  | 4 | *  Created on: Jun 7, 2010 | 
|---|
|  | 5 | *      Author: heber | 
|---|
|  | 6 | */ | 
|---|
|  | 7 |  | 
|---|
|  | 8 | #ifndef VALUES_HPP_ | 
|---|
|  | 9 | #define VALUES_HPP_ | 
|---|
|  | 10 |  | 
|---|
| [56f73b] | 11 | // include config.h | 
|---|
|  | 12 | #ifdef HAVE_CONFIG_H | 
|---|
|  | 13 | #include <config.h> | 
|---|
|  | 14 | #endif | 
|---|
|  | 15 |  | 
|---|
| [06aedc] | 16 | #include "LinearAlgebra/defs.hpp" | 
|---|
| [56f73b] | 17 |  | 
|---|
| [528b3e] | 18 | class Box; | 
|---|
|  | 19 | class BoxVector; | 
|---|
| [7d9416] | 20 | class RealSpaceMatrix; | 
|---|
| [528b3e] | 21 | class Vector; | 
|---|
|  | 22 |  | 
|---|
|  | 23 | /** This is just a temporary container for values parsed from the command line. | 
|---|
|  | 24 | * I.e. this is only used within CommandLineParser, where VectorType and alikes | 
|---|
|  | 25 | * are registered as VectorValue and lateron inside the CommandLineQuery placed | 
|---|
|  | 26 | * into the real vector. | 
|---|
|  | 27 | */ | 
|---|
| [0286bc] | 28 | struct VectorValue | 
|---|
|  | 29 | { | 
|---|
| [528b3e] | 30 | double vector[NDIM]; | 
|---|
|  | 31 |  | 
|---|
|  | 32 | Vector toVector() const; | 
|---|
|  | 33 | BoxVector toBoxVector(Box &_box) const; | 
|---|
| [0286bc] | 34 | }; | 
|---|
|  | 35 |  | 
|---|
| [528b3e] | 36 | /** This is just a temporary container for values parsed from the command line. | 
|---|
|  | 37 | * I.e. this is only used within CommandLineParser, where BoxType is registered | 
|---|
|  | 38 | * as BoxValue and lateron inside the CommandLineQuery placed into the real Box. | 
|---|
|  | 39 | */ | 
|---|
| [7d9416] | 40 | struct RealSpaceMatrixValue | 
|---|
| [0286bc] | 41 | { | 
|---|
| [528b3e] | 42 | double matrix[(NDIM*(NDIM+1))/2]; | 
|---|
|  | 43 |  | 
|---|
| [7d9416] | 44 | RealSpaceMatrix toRealSpaceMatrix() const; | 
|---|
| [0286bc] | 45 | }; | 
|---|
|  | 46 |  | 
|---|
|  | 47 |  | 
|---|
|  | 48 | #endif /* VALUES_HPP_ */ | 
|---|
       
      
  Note:
 See   
TracBrowser
 for help on using the repository browser.