Candidate_v1.7.0
stable
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Last change
on this file since 55c494 was 55c494, checked in by Frederik Heber <frederik.heber@…>, 4 years ago |
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Added GeneratePotentialsAction.
- this generates all potential combinations for a given fragment.
- exposed PotentialFactory::getDefaultInstance() for constant instance
to be able to gather more information about the potential such as
the binding model.
- DOCU: Added documentation.
- TEST: Added regression test case.
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Property mode
set to
100644
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File size:
1.3 KB
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| 1 | /*
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| 2 | * GeneratePotentialsAction.def
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| 3 | *
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| 4 | * Created on: May 13, 2021
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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 "Parameters/Validators/STLVectorValidator.hpp"
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| 10 | #include "Parameters/Validators/Specific/ElementValidator.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 (std::vector<const element *>)
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| 16 | #define paramtokens ("fragment-charges")
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| 17 | #define paramdescriptions ("charges specifying the fragment")
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| 18 | #define paramdefaults (NOPARAM_DEFAULT)
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| 19 | #define paramreferences (fragment)
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| 20 | #define paramvalids \
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| 21 | (STLVectorValidator< std::vector<const element *> >(0,99, ElementValidator()))
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| 22 |
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| 23 | #undef statetypes
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| 24 | #undef statereferences
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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 Potential
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| 28 | #define MENUNAME "potential"
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| 29 | #define MENUPOSITION 13
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| 30 | #define ACTIONNAME GeneratePotentials
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| 31 | #define TOKEN "generate-potentials"
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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 "instantiates all matching TREMOLO potentials for a specified fragment"
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| 36 | #undef SHORTFORM
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