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
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1 | /*
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2 | * SamplingGridProperties.hpp
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3 | *
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4 | * Created on: 25.07.2012
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5 | * Author: heber
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6 | */
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7 |
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8 | #ifndef SAMPLINGGRIDPROPERTIES_HPP_
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9 | #define SAMPLINGGRIDPROPERTIES_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 | #include "boost/serialization/export.hpp"
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17 | #include "boost/serialization/array.hpp"
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18 |
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19 | /** This class stores a sample function on a three-dimensional grid.
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20 | *
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21 | */
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22 | class SamplingGridProperties {
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23 | public:
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24 | /** Constructor for class SamplingGridProperties.
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25 | *
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26 | * \param _begin offset of grid
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27 | * \param _size edge length of cubic(!) domain
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28 | * \param _level number of gridpoints as \f$2^{\text{level}}\f$
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29 | */
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30 | SamplingGridProperties(
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31 | const double _begin[3],
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32 | const double _size,
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33 | const int _level);
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34 |
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35 | /** Copy constructor for class SamplingGridProperties.
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36 | *
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37 | * \param _props instance to copy from
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38 | */
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39 | SamplingGridProperties(const SamplingGridProperties &_props);
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40 |
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41 | /** Default constructor.
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42 | */
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43 | SamplingGridProperties();
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44 |
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45 | virtual ~SamplingGridProperties();
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46 |
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47 | public:
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48 | //!> offset of grid
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49 | double begin[3];
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50 | //!> size of grid, i.e. edge length of cubic(!) domain
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51 | double size;
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52 | //!> level, i.e. \f$2^{\text{level}}\f$ grid points per axis
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53 | int level;
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54 |
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55 | private:
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56 |
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57 | friend class boost::serialization::access;
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58 | // serialization
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59 | template <typename Archive>
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60 | void serialize(Archive& ar, const unsigned int version)
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61 | {
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62 | int i;
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63 | for (i=0; i<3; ++i)
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64 | ar & begin[i];
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65 | ar & size;
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66 | ar & level;
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67 | }
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68 |
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69 | };
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70 |
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71 | // we need to give this class a unique key for serialization
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72 | // its is only serialized through its base class FragmentJob
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73 | BOOST_CLASS_EXPORT_KEY(SamplingGridProperties)
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74 |
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75 | #endif /* SAMPLINGGRIDPROPERTIES_HPP_ */
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