Candidate_v1.7.0
stable
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Last change
on this file since 91c409 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:
385 bytes
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| 1 | /*
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| 2 | * EvaluateStabilityAction.hpp
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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 | #ifndef EVALUATESTABILITYACTION_HPP_
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| 9 | #define EVALUATESTABILITYACTION_HPP_
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| 10 |
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| 11 | // include config.h
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| 12 | #ifdef HAVE_CONFIG_H
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| 13 | #include <config.h>
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| 14 | #endif
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| 15 |
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| 16 |
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| 17 | #include "Actions/Action.hpp"
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| 18 |
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| 19 | #include "EvaluateStabilityAction.def"
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| 20 | #include "Action_impl_header.hpp"
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| 21 |
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| 22 | #endif /* EVALUATESTABILITYACTION_HPP_ */
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