Action_Thermostats
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
Candidate_v1.7.0
ChemicalSpaceEvaluator
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Exclude_Hydrogens_annealWithBondGraph
Fix_Verbose_Codepatterns
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
Gui_displays_atomic_force_velocity
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
PythonUI_with_named_parameters
Recreated_GuiChecks
StoppableMakroAction
TremoloParser_IncreasedPrecision
stable
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Last change
on this file since 3c9ac3 was 343c5a, checked in by Frederik Heber <heber@…>, 11 years ago |
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Added CorrectBondDegreeAction and fixed Calculation tests.
- pdb files do have bond graph but not the right degrees.
- there also lies some ambiguity in here as double bonds depend on the chosen
matching.
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-
Property mode
set to
100644
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File size:
385 bytes
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| 1 | /*
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| 2 | * CorrectBondDegreeAction.hpp
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| 3 | *
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| 4 | * Created on: Jul 31, 2014
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | #ifndef CORRECTBONDDEGREEACTION_HPP_
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| 9 | #define CORRECTBONDDEGREEACTION_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 "Actions/Action.hpp"
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| 18 |
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| 19 | #include "CorrectBondDegreeAction.def"
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| 20 | #include "Action_impl_header.hpp"
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| 21 |
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| 22 | #endif /* CORRECTBONDDEGREEACTION_HPP_ */
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