Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
ChemicalSpaceEvaluator
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Exclude_Hydrogens_annealWithBondGraph
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_contraction-expansion
Gui_displays_atomic_force_velocity
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
PythonUI_with_named_parameters
StoppableMakroAction
TremoloParser_IncreasedPrecision
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Last change
on this file since 775f3f was d927ab, checked in by Frederik Heber <heber@…>, 13 years ago |
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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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| 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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| 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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| 17 | #include "Helpers/defs.hpp"
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| 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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| 22 | AtomDescriptor AtomsByShape(const Shape &shape);
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| 23 |
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| 24 | #endif /* ATOMSHAPEDESCRIPTOR_HPP_ */
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