source: src/Fragmentation/Summation/SetValues/SamplingGrid_inline.hpp@ e2925fd

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 e2925fd was fbf143, checked in by Frederik Heber <heber@…>, 12 years ago

Placed Containers, Converter, and SetValues as subfolders into Summation.

  • also libMolecuilderFragmentationSummation is now a shared library, easing linkage to libMolecuilderJobs, and contains all of the three convenience libraries.
  • libMolecuilderFragmentationSetValues is now again convenience, as contained in ..Summation which in turn is shared.
  • KeySetsContainer right now is the link between lib..Summation and lib.. Fragmentation. Hence, we had to extract the module and change it into a shared library, as it is required by libMolecuilderJobs through ..Summation but also by ..Fragmentation that heavily relies on this container.
  • moved parseKeySetFile down into Fragmentation folder to KeySetsContainer, it is also contained in new shared library libMolecuilderFragmentation_ KeySetsContainer.
  • Property mode set to 100644
File size: 1.8 KB
Line 
1/*
2 * SamplingGrid_inline.hpp
3 *
4 * Created on: Jan 27, 2013
5 * Author: heber
6 */
7
8#ifndef SAMPLINGGRID_INLINE_HPP_
9#define SAMPLINGGRID_INLINE_HPP_
10
11// include config.h
12#ifdef HAVE_CONFIG_H
13#include <config.h>
14#endif
15
16#include "SamplingGrid.hpp"
17
18#ifdef HAVE_INLINE
19inline
20#endif
21const double SamplingGrid::getVolume() const
22{
23 double volume = 1.;
24 for (size_t i=0;i<3;++i)
25 volume *= end[i]-begin[i];
26 return volume;
27}
28
29#ifdef HAVE_INLINE
30inline
31#endif
32const double SamplingGrid::getWindowVolume() const
33{
34 double volume = 1.;
35 for (size_t i=0;i<3;++i)
36 volume *= end_window[i]-begin_window[i];
37 return volume;
38}
39
40
41#ifdef HAVE_INLINE
42inline
43#endif
44const size_t SamplingGrid::getTotalGridPoints() const
45{
46 return pow(getGridPointsPerAxis(),3);
47}
48
49#ifdef HAVE_INLINE
50inline
51#endif
52const size_t SamplingGrid::getGridPointsPerAxis() const
53{
54 return pow(2, level);
55}
56
57#ifdef HAVE_INLINE
58inline
59#endif
60const double SamplingGrid::getDeltaPerAxis(const size_t axis) const
61{
62 return getTotalLengthPerAxis(axis)/(double)getGridPointsPerAxis();
63}
64
65#ifdef HAVE_INLINE
66inline
67#endif
68const double SamplingGrid::getTotalLengthPerAxis(const size_t axis) const
69{
70 return (end[axis] - begin[axis]);
71}
72
73#ifdef HAVE_INLINE
74inline
75#endif
76const double SamplingGrid::getWindowLengthPerAxis(const size_t axis) const
77{
78 return (end_window[axis] - begin_window[axis]);
79}
80
81#ifdef HAVE_INLINE
82inline
83#endif
84const size_t SamplingGrid::getWindowGridPoints() const
85{
86 return getWindowGridPointsPerAxis(0)
87 *getWindowGridPointsPerAxis(1)
88 *getWindowGridPointsPerAxis(2);
89}
90
91
92#ifdef HAVE_INLINE
93inline
94#endif
95void SamplingGrid::setDomainSize(
96 const double _begin[3],
97 const double _end[3])
98{
99 for (size_t index=0;index<3;++index) {
100 begin[index] = _begin[index];
101 end[index] = _end[index];
102 }
103}
104
105
106#endif /* SAMPLINGGRID_INLINE_HPP_ */
Note: See TracBrowser for help on using the repository browser.