stable
v1.7.0
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Last change
on this file was 999eaf, checked in by Frederik Heber <frederik.heber@…>, 5 years ago |
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Added EvaluateStabilityAction to estimate a molecule's stability.
- removes every bond and checks the energies of the products against the
educt equipped with enough hydrogen molecules to compensate for the
cut bond times its degree.
- outputs a CSV file with entries per bond.
- extended HomologyGraph to allow direct use of AtomIdSet, i.e. atomic
ids coming from a selection in the World or from the molecule.
- DOCU: Added subsection on this action to section homology.
- 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 | * EvaluateStabilityAction.def
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| 3 | *
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| 4 | * Created on: Apr 18, 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 <boost/filesystem/path.hpp>
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| 10 |
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| 11 | // i.e. there is an integer with variable name Z that can be found in
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| 12 | // ValueStorage by the token "Z" -> first column: int, Z, "Z"
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| 13 | // "undefine" if no parameters are required, use (NOPARAM_DEFAULT) for each (undefined) default value
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| 14 | #define paramtypes (boost::filesystem::path)
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| 15 | #define paramtokens ("evaluate-stability")
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| 16 | #define paramdescriptions ("name of the output csv file")
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| 17 | #define paramdefaults (PARAM_DEFAULT("BondFragment_Stability.csv"))
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| 18 | #define paramreferences (outputFilename)
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| 19 | #define paramvalids \
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| 20 | (DummyValidator< boost::filesystem::path >())
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| 21 |
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| 22 | #undef statetypes
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| 23 | #undef statereferences
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| 24 |
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| 25 | // some defines for all the names, you may use ACTION, STATE and PARAMS
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| 26 | #define CATEGORY Fragmentation
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| 27 | #define MENUNAME "fragmentation"
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| 28 | #define MENUPOSITION 13
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| 29 | #define ACTIONNAME EvaluateStability
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| 30 | #define TOKEN "evaluate-stability"
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| 31 |
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| 32 |
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| 33 | // finally the information stored in the ActionTrait specialization
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| 34 | #define DESCRIPTION "evaluates the stability of the currently selected molecule by removing each bond and evaluating the energy of the products through the homology container."
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| 35 | #undef SHORTFORM
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