source: src/Fragmentation/Summation/SetValues/SamplingGridProperties.hpp@ 336da8

Action_Thermostats Add_AtomRandomPerturbation Add_FitFragmentPartialChargesAction Add_RotateAroundBondAction Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.5.4 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 EmpiricalPotential_contain_HomologyGraph_documentation Enable_parallel_make_install Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph FitPartialCharges_GlobalError Fix_ChargeSampling_PBC Fix_ChronosMutex Fix_FitPartialCharges Fix_FitPotential_needs_atomicnumbers Fix_ForceAnnealing Fix_IndependentFragmentGrids Fix_ParseParticles Fix_ParseParticles_split_forward_backward_Actions 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 IndependentFragmentGrids_IndividualZeroInstances IndependentFragmentGrids_IntegrationTest IndependentFragmentGrids_Sole_NN_Calculation 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_CodePatterns Subpackage_JobMarket Subpackage_LinearAlgebra Subpackage_levmar Subpackage_mpqc_open Subpackage_vmg ThirdParty_MPQC_rebuilt_buildsystem TrajectoryDependenant_MaxOrder TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps Ubuntu_1604_changes stable
Last change on this file since 336da8 was 5b1e5e, checked in by Frederik Heber <heber@…>, 8 years ago

FIX: Replaced 3 by NDIM in SamplingGrid which avoids some confusion with numeric grid levels.

  • Property mode set to 100644
File size: 4.5 KB
Line 
1/*
2 * SamplingGridProperties.hpp
3 *
4 * Created on: 25.07.2012
5 * Author: heber
6 */
7
8#ifndef SAMPLINGGRIDPROPERTIES_HPP_
9#define SAMPLINGGRIDPROPERTIES_HPP_
10
11// include config.h
12#ifdef HAVE_CONFIG_H
13#include <config.h>
14#endif
15
16#include "boost/serialization/export.hpp"
17#include "boost/serialization/array.hpp"
18
19#include "LinearAlgebra/defs.hpp"
20
21#include "Fragmentation/Summation/ZeroInstance.hpp"
22
23/** This class stores a sample function on a three-dimensional grid.
24 *
25 */
26class SamplingGridProperties {
27public:
28 /** Constructor for class SamplingGridProperties.
29 *
30 * \param _begin offset of grid
31 * \param _end edge length per axis
32 * \param _level number of gridpoints as \f$2^{\mathrm{level}}\f$ per unit(!) length
33 */
34 SamplingGridProperties(
35 const double _begin[NDIM],
36 const double _end[NDIM],
37 const int _level);
38
39 /** Copy constructor for class SamplingGridProperties.
40 *
41 * \param _props instance to copy from
42 */
43 SamplingGridProperties(const SamplingGridProperties &_props);
44
45 /** Default constructor.
46 */
47 SamplingGridProperties();
48
49 virtual ~SamplingGridProperties();
50
51 /** Checks whether another instance is compatible with this one.
52 *
53 * \note Compatibility implies only that both grids have same grid spacing.
54 *
55 * \param _props other properties to check against
56 * \return true - are compatible, false - else
57 */
58 bool isCompatible(const SamplingGridProperties &_props) const
59 {
60 return level == _props.level;
61 }
62
63 /** Assignment operator.
64 *
65 * \param other other instance to assign ourselves to
66 */
67 SamplingGridProperties& operator=(const SamplingGridProperties& other);
68
69 /** Equality operator for class SamplingGridProperties.
70 *
71 * \param _props other object to compare to
72 */
73 bool operator==(const SamplingGridProperties &_props) const;
74
75 /** Inequality operator for class SamplingGridProperties.
76 *
77 * \param _props other object to compare to
78 */
79 bool operator!=(const SamplingGridProperties &_props) const
80 {
81 return (!(*this == _props));
82 }
83
84 /** Returns the volume of the domain for this sampled function.
85 *
86 * @return volume
87 */
88 const double getVolume() const;
89
90 /** Returns the total number of gridpoints of the discrete mesh covering the volume.
91 *
92 * @return number of gridpoints sampled_values should have
93 */
94 const size_t getTotalGridPoints() const;
95
96 /** Returns the number of grid points per axis.
97 *
98 * @return number of grid points per unit length
99 */
100 const size_t getGridPointsPerAxis() const;
101
102 /** Returns the length of the domain for the given \a axis.
103 *
104 * \param axis axis for which to get step length
105 * \return domain length for the given axis, i.e. end - begin
106 */
107 const double getTotalLengthPerAxis(const size_t axis) const;
108
109 /** Returns the real step length from one discrete grid point to the next.
110 *
111 * \param axis axis for which to get step length
112 * \return step length for the given axis, as domain length over getGridPointsPerAxis()
113 */
114 const double getDeltaPerAxis(const size_t axis) const;
115
116 /** Helper function to get point at grid point for given \a axis and less than value.
117 *
118 * @param value value to find nearest grid point to
119 * @param axis axis of the value
120 * @return nearest lower grid point
121 */
122 double getNearestLowerGridPoint(
123 const double value, const size_t axis) const;
124
125 /** Helper function to get point at grid point for given \a axis and greater than value.
126 *
127 * @param value value to find nearest grid point to
128 * @param axis axis of the value
129 * @return nearest lower grid point
130 */
131 double getNearestHigherGridPoint(
132 const double value, const size_t axis) const;
133
134public:
135 //!> offset of grid
136 double begin[NDIM];
137 //!> size of grid, i.e. edge length per axis of domain
138 double end[NDIM];
139 //!> level, i.e. \f$2^{\mathrm{level}}\f$ grid points per axis per unit(!) length
140 int level;
141
142private:
143
144 friend class boost::serialization::access;
145 // serialization
146 template <typename Archive>
147 void serialize(Archive& ar, const unsigned int version)
148 {
149 int i;
150 for (i=0; i<NDIM; ++i)
151 ar & begin[i];
152 for (i=0; i<NDIM; ++i)
153 ar & end[i];
154 ar & level;
155 }
156
157};
158
159template<> SamplingGridProperties ZeroInstance<SamplingGridProperties>();
160
161// we need to give this class a unique key for serialization
162// its is only serialized through its base class FragmentJob
163BOOST_CLASS_EXPORT_KEY(SamplingGridProperties)
164
165// define inline functions
166#include "SamplingGridProperties_inline.hpp"
167
168#endif /* SAMPLINGGRIDPROPERTIES_HPP_ */
Note: See TracBrowser for help on using the repository browser.