Candidate_v1.7.0
stable
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Last change
on this file since cd79d0 was f5ea10, checked in by Frederik Heber <frederik.heber@…>, 7 years ago |
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Added Graph6Reader, extended BoostGraphCreator, added ChemicalSpaceEvaluatorAction.
- added visible generateAllInducedSubgraphs to Extractors.
- TESTS: due to new option "graph6" containing a digit we needed to modify
moltest_check.py to also scan for digits and not just letters.
- DOCU: Added evaluate-chemical-space to userguide.
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Property mode
set to
100644
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File size:
1.5 KB
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| [f5ea10] | 1 | /*
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| 2 | * ChemicalSpaceEvaluatorAction.def
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| 3 | *
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| 4 | * Created on: Sep 26, 2017
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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/DummyValidator.hpp"
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| 11 | #include "Parameters/Validators/STLVectorValidator.hpp"
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| 12 | #include "Parameters/Validators/Specific/ElementValidator.hpp"
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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 | #define paramtypes (std::string)(std::vector<const element*>)
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| 18 | #define paramtokens ("graph6")("elements")
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| 19 | #define paramdescriptions ("graph6 string representing a graph")("set of chemical elements for each node")
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| 20 | #define paramdefaults (NOPARAM_DEFAULT)(NOPARAM_DEFAULT)
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| 21 | #define paramreferences (graph_string)(graph_elements)
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| 22 | #define paramvalids \
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| 23 | (DummyValidator<std::string>()) \
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| 24 | (STLVectorValidator< std::vector<const element *> >(1,100, ElementValidator()))
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| 25 |
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| 26 | #undef statetypes
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| 27 | #undef statereferences
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| 28 |
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| 29 | // some defines for all the names, you may use ACTION, STATE and PARAMS
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| 30 | #define CATEGORY Graph
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| 31 | #define MENUNAME "graph"
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| 32 | #define MENUPOSITION 7
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| 33 | #define ACTIONNAME ChemicalSpaceEvaluator
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| 34 | #define TOKEN "evaluate-chemical-space"
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| 35 |
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| 36 |
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| 37 | // finally the information stored in the ActionTrait specialization
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| 38 | #define DESCRIPTION "construct all possible chemical molecules for a given graph6 string and gives their energy."
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| 39 | #undef SHORTFORM
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