Action_Thermostats
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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
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Recreated_GuiChecks
RotateToPrincipalAxisSystem_UndoRedo
StoppableMakroAction
Subpackage_CodePatterns
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ThirdParty_MPQC_rebuilt_buildsystem
TrajectoryDependenant_MaxOrder
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
Ubuntu_1604_changes
stable
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Last change
on this file since 336da8 was c1948c, checked in by Frederik Heber <heber@…>, 8 years ago |
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Added getDiscreteWindowIndices() and getDiscreteWindowLengthPerAxis() to SamplingGrid.
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-
Property mode
set to
100644
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File size:
1.5 KB
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| 1 | /*
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| 2 | * SamplingGrid_inline.hpp
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| 3 | *
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| 4 | * Created on: Jan 27, 2013
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | #ifndef SAMPLINGGRID_INLINE_HPP_
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| 9 | #define SAMPLINGGRID_INLINE_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 "SamplingGrid.hpp"
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| 17 |
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| 18 | #ifdef HAVE_INLINE
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| 19 | inline
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| 20 | #endif
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| 21 | const double SamplingGrid::getWindowVolume() const
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| 22 | {
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| 23 | double volume = 1.;
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| 24 | for (size_t i=0;i<NDIM;++i)
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| 25 | volume *= end_window[i]-begin_window[i];
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| 26 | return volume;
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| 27 | }
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| 28 |
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| 29 | #ifdef HAVE_INLINE
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| 30 | inline
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| 31 | #endif
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| 32 | const double SamplingGrid::getWindowLengthPerAxis(const size_t axis) const
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| 33 | {
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| 34 | return (end_window[axis] - begin_window[axis]);
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| 35 | }
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| 36 |
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| 37 | #ifdef HAVE_INLINE
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| 38 | inline
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| 39 | #endif
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| 40 | const size_t SamplingGrid::getDiscreteWindowLengthPerAxis(const size_t axis) const
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| 41 | {
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| 42 | const double round_offset =
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| 43 | (std::numeric_limits<size_t>::round_style == std::round_toward_zero) ?
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| 44 | 0.5 : 0.; // need offset to get to round_toward_nearest behavior
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| 45 | const double length =
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| 46 | (double)getGridPointsPerAxis()*getWindowLengthPerAxis(axis)/getTotalLengthPerAxis(axis)+round_offset;
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| 47 | return length;
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| 48 | }
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| 49 |
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| 50 | #ifdef HAVE_INLINE
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| 51 | inline
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| 52 | #endif
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| 53 | const size_t SamplingGrid::getWindowGridPoints() const
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| 54 | {
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| 55 | return getWindowGridPointsPerAxis(0)
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| 56 | *getWindowGridPointsPerAxis(1)
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| 57 | *getWindowGridPointsPerAxis(2);
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| 58 | }
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| 59 |
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| 60 | #ifdef HAVE_INLINE
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| 61 | inline
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| 62 | #endif
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| 63 | void SamplingGrid::setDomainSize(
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| 64 | const double _begin[NDIM],
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| 65 | const double _end[NDIM])
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| 66 | {
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| 67 | for (size_t index=0;index<NDIM;++index) {
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| 68 | begin[index] = _begin[index];
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| 69 | end[index] = _end[index];
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| 70 | }
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| 71 | }
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| 72 |
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| 73 | #endif /* SAMPLINGGRID_INLINE_HPP_ */
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