Candidate_v1.7.1
stable
v1.7.1
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Last change
on this file was dce5a3, checked in by Frederik Heber <frederik.heber@…>, 6 weeks ago |
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Adds AddSelectedAtomsAsFragmentAction.
- this action allows calculating the energy of an entire
molecule without relying on BOSSANOVA/fragmentation.
This allows to compute small molecules which are not saturated
other well-captured by the fragmentation scheme.
- DOC: Adds entry in userguide.
- TEST: Adds regresssion test case.
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Property mode
set to
100644
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File size:
430 bytes
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| 1 | /*
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| 2 | * AddSelectedAtomsAsFragmentAction.hpp
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| 3 | *
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| 4 | * Created on: Nov 20, 2025
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | #ifndef ADDSELECTEDATOMSASFRAGMENTACTION_HPP_
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| 9 | #define ADDSELECTEDATOMSASFRAGMENTACTION_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 "AddSelectedAtomsAsFragmentAction.def"
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| 20 | #include "Action_impl_header.hpp"
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| 21 |
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| 22 | #endif /* ADDSELECTEDATOMSASFRAGMENTACTION_HPP_ */
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