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 b49568, checked in by Frederik Heber <heber@…>, 13 years ago |
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Added new descriptor AtomOfMolecule.
- also added new unit test function.
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-
Property mode
set to
100644
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File size:
397 bytes
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| 1 | /*
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| 2 | * AtomOfMoleculeDescriptor.hpp
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| 3 | *
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| 4 | * Created on: Dec 19, 2011
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | #ifndef ATOMOFMOLECULEDESCRIPTOR_HPP_
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| 9 | #define ATOMOFMOLECULEDESCRIPTOR_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 "types.hpp"
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| 18 | #include "Descriptors/AtomDescriptor.hpp"
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| 19 |
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| 20 | AtomDescriptor AtomOfMolecule(moleculeId_t id);
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| 21 |
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| 22 | #endif /* ATOMOFMOLECULEDESCRIPTOR_HPP_ */
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