Action_Thermostats
Add_AtomRandomPerturbation
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.0
Candidate_v1.6.1
ChangeBugEmailaddress
ChangingTestPorts
ChemicalSpaceEvaluator
Debian_Package_split
Debian_package_split_molecuildergui_only
Disabling_MemDebug
Docu_Python_wait
EmpiricalPotential_contain_HomologyGraph_documentation
Enhance_userguide
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
FitPartialCharges_GlobalError
Fix_ChronosMutex
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_IntegrationTest
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
JobMarket_unresolvable_hostname_fix
PartialCharges_OrthogonalSummation
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
RotateToPrincipalAxisSystem_UndoRedo
StoppableMakroAction
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
Ubuntu_1604_changes
stable
|
Last change
on this file since c79d7a was c1948c, checked in by Frederik Heber <heber@…>, 9 years ago |
|
Added getDiscreteWindowIndices() and getDiscreteWindowLengthPerAxis() to SamplingGrid.
|
-
Property mode
set to
100644
|
|
File size:
1.5 KB
|
| Rev | Line | |
|---|
| [620517] | 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
|
|---|
| 19 | inline
|
|---|
| 20 | #endif
|
|---|
| 21 | const double SamplingGrid::getWindowVolume() const
|
|---|
| 22 | {
|
|---|
| 23 | double volume = 1.;
|
|---|
| [5b1e5e] | 24 | for (size_t i=0;i<NDIM;++i)
|
|---|
| [620517] | 25 | volume *= end_window[i]-begin_window[i];
|
|---|
| 26 | return volume;
|
|---|
| 27 | }
|
|---|
| 28 |
|
|---|
| 29 | #ifdef HAVE_INLINE
|
|---|
| 30 | inline
|
|---|
| 31 | #endif
|
|---|
| 32 | const double SamplingGrid::getWindowLengthPerAxis(const size_t axis) const
|
|---|
| 33 | {
|
|---|
| 34 | return (end_window[axis] - begin_window[axis]);
|
|---|
| 35 | }
|
|---|
| 36 |
|
|---|
| [c1948c] | 37 | #ifdef HAVE_INLINE
|
|---|
| 38 | inline
|
|---|
| 39 | #endif
|
|---|
| 40 | const size_t SamplingGrid::getDiscreteWindowLengthPerAxis(const size_t axis) const
|
|---|
| 41 | {
|
|---|
| 42 | const double round_offset =
|
|---|
| 43 | (std::numeric_limits<size_t>::round_style == std::round_toward_zero) ?
|
|---|
| 44 | 0.5 : 0.; // need offset to get to round_toward_nearest behavior
|
|---|
| 45 | const double length =
|
|---|
| 46 | (double)getGridPointsPerAxis()*getWindowLengthPerAxis(axis)/getTotalLengthPerAxis(axis)+round_offset;
|
|---|
| 47 | return length;
|
|---|
| 48 | }
|
|---|
| 49 |
|
|---|
| [620517] | 50 | #ifdef HAVE_INLINE
|
|---|
| 51 | inline
|
|---|
| 52 | #endif
|
|---|
| 53 | const size_t SamplingGrid::getWindowGridPoints() const
|
|---|
| 54 | {
|
|---|
| 55 | return getWindowGridPointsPerAxis(0)
|
|---|
| 56 | *getWindowGridPointsPerAxis(1)
|
|---|
| 57 | *getWindowGridPointsPerAxis(2);
|
|---|
| 58 | }
|
|---|
| 59 |
|
|---|
| 60 | #ifdef HAVE_INLINE
|
|---|
| 61 | inline
|
|---|
| 62 | #endif
|
|---|
| 63 | void SamplingGrid::setDomainSize(
|
|---|
| [5b1e5e] | 64 | const double _begin[NDIM],
|
|---|
| 65 | const double _end[NDIM])
|
|---|
| [620517] | 66 | {
|
|---|
| [5b1e5e] | 67 | for (size_t index=0;index<NDIM;++index) {
|
|---|
| [620517] | 68 | begin[index] = _begin[index];
|
|---|
| 69 | end[index] = _end[index];
|
|---|
| 70 | }
|
|---|
| 71 | }
|
|---|
| 72 |
|
|---|
| 73 | #endif /* SAMPLINGGRID_INLINE_HPP_ */
|
|---|
Note:
See
TracBrowser
for help on using the repository browser.
