Action_Thermostats
Add_AtomRandomPerturbation
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
Automaking_mpqc_open
AutomationFragmentation_failures
Candidate_v1.6.0
Candidate_v1.6.1
Candidate_v1.7.0
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_ChronosMutex
Fix_ForceAnnealing
Fix_ParseParticles
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
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 064b34 was d927ab, checked in by Frederik Heber <heber@…>, 14 years ago |
|
Renamed AtomByShape -> AtomsByShape and speedup due to LinkedCell usage.
- since each Shape implements Shape::getRadius() and ::getCenter(), we may use
the LinkedCell construct to obtain a smaller neighborhood faster.
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-
Property mode
set to
100644
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File size:
401 bytes
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| Rev | Line | |
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| [6d858c] | 1 | /*
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| 2 | * AtomShapeDescriptor.hpp
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| 3 | *
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| 4 | * Created on: Jul 22, 2010
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| 5 | * Author: crueger
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| 6 | */
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| 7 |
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| 8 | #ifndef ATOMSHAPEDESCRIPTOR_HPP_
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| 9 | #define ATOMSHAPEDESCRIPTOR_HPP_
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| 10 |
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| [56f73b] | 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 |
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| [e4fe8d] | 17 | #include "Helpers/defs.hpp"
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| [6d858c] | 18 | #include "Descriptors/AtomDescriptor.hpp"
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| 19 |
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| 20 | class Shape;
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| 21 |
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| [d927ab] | 22 | AtomDescriptor AtomsByShape(const Shape &shape);
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| [6d858c] | 23 |
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| 24 | #endif /* ATOMSHAPEDESCRIPTOR_HPP_ */
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