Action_Thermostats
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
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
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Last change
on this file since 3c9ac3 was bccbe9, checked in by Frederik Heber <frederik.heber@…>, 8 years ago |
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Extracted extraction (subset of) nodes from BoostGraph into BreadthFirstSearchGatherer.
- also added helper namespace BoostGraphHelpers.
- we now treat the vertex indices and vertex names properly. Before that they
had to coincide. Now, the name is the atomic id associated with the node
and the index is the boost::graph internal index.
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Property mode
set to
100644
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File size:
1.2 KB
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| 1 | /*
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| 2 | * StretchBondAction.def
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| 3 | *
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| 4 | * Created on: Sep 26, 2012
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | // all includes and forward declarations necessary for non-integral types below
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| 9 |
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| 10 | #include "Parameters/Validators/RangeValidator.hpp"
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| 11 |
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| 12 | // i.e. there is an integer with variable name Z that can be found in
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| 13 | // ValueStorage by the token "Z" -> first column: int, Z, "Z"
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| 14 | // "undefine" if no parameters are required, use (NOPARAM_DEFAULT) for each (undefined) default value
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| 15 | #define paramtypes (double)
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| 16 | #define paramtokens ("stretch-bond")
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| 17 | #define paramdescriptions ("new bond distance")
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| 18 | #define paramdefaults (NOPARAM_DEFAULT)
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| 19 | #define paramreferences (bonddistance)
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| 20 | #define paramvalids \
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| 21 | (RangeValidator< double >(0., 10.))
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| 22 |
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| 23 | #define statetypes (std::vector<Vector>)(std::vector< BoostGraphHelpers::Nodeset_t >)(const molecule *)
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| 24 | #define statereferences (Shift)(bondside_sets)(mol)
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| 25 |
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| 26 | // some defines for all the names, you may use ACTION, STATE and PARAMS
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| 27 | #define CATEGORY Molecule
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| 28 | #define MENUNAME "molecule"
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| 29 | #define MENUPOSITION 10
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| 30 | #define ACTIONNAME StretchBond
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| 31 | #define TOKEN "stretch-bond"
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| 32 |
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| 33 |
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| 34 | // finally the information stored in the ActionTrait specialization
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| 35 | #define DESCRIPTION "stretch a specific given bond while keeping the rest of the molecule invariant "
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| 36 | #undef SHORTFORM
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