Action_Thermostats
Add_AtomRandomPerturbation
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
ChangeBugEmailaddress
ChangingTestPorts
ChemicalSpaceEvaluator
Docu_Python_wait
EmpiricalPotential_contain_HomologyGraph_documentation
Enhance_userguide
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
Fix_ChronosMutex
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
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
RotateToPrincipalAxisSystem_UndoRedo
StoppableMakroAction
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
Ubuntu_1604_changes
|
Last change
on this file since ac9dc8 was 9291d04, checked in by Frederik Heber <heber@…>, 12 years ago |
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Split saturation with hydrogen of treatment of hydrogen.
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set to
100644
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File size:
739 bytes
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| 1 | /*
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| 2 | * HydrogenSaturation_enum.hpp
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| 3 | *
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| 4 | * Created on: Oct 26, 2011
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | #ifndef HYDROGENSATURATION_ENUM_HPP_
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| 9 | #define HYDROGENSATURATION_ENUM_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 | enum HydrogenSaturation {
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| 17 | DontSaturate, //!< don't saturate and don't treat hydrogen special in any way
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| 18 | DoSaturate, //!< do saturate dangling bonds and hence also treat hydrogen special (neglect it)
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| 19 | };
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| 20 |
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| 21 | enum HydrogenTreatment {
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| 22 | ExcludeHydrogen, //!< exclude hydrogen from the bond graph, i.e. fragmentation treats hydrogen special
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| 23 | IncludeHydrogen, //!< include hydrogen from the bond graph, i.e. fragmentation treats hydrogen just as the rest
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| 24 | };
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| 25 |
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| 26 |
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| 27 | #endif /* HYDROGENSATURATION_ENUM_HPP_ */
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