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 343c5a, checked in by Frederik Heber <heber@…>, 10 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:
1.0 KB
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| 1 | /*
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| 2 | * CorrectBondDegreeAction.def
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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 | // all includes and forward declarations necessary for non-integral types below
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| 9 | #include <vector>
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| 10 | #include "types.hpp"
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| 11 |
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| 12 | struct BondInfo_t;
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| 13 |
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| 14 | // i.e. there is an integer with variable name Z that can be found in
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| 15 | // ValueStorage by the token "Z" -> first column: int, Z, "Z"
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| 16 | // "undefine" if no parameters are required, use (NOPARAM_DEFAULT) for each (undefined) default value
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| 17 | #undef paramtypes
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| 18 | #undef paramtokens
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| 19 | #undef paramdescriptions
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| 20 | #undef paramdefaults
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| 21 | #undef paramreferences
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| 22 | #undef paramvalids
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| 23 |
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| 24 | #define statetypes (std::vector<BondInfo_t>)
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| 25 | #define statereferences (bonds)
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| 26 |
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| 27 | // some defines for all the names, you may use ACTION, STATE and PARAMS
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| 28 | #define CATEGORY Graph
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| 29 | #define MENUNAME "graph"
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| 30 | #define MENUPOSITION 1
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| 31 | #define ACTIONNAME CorrectBondDegree
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| 32 | #define TOKEN "correct-bonddegree"
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| 33 |
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| 34 |
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| 35 | // finally the information stored in the ActionTrait specialization
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| 36 | #define DESCRIPTION "correct a present bond graph with respect to the valency of the involved atoms"
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| 37 | #undef SHORTFORM
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