Candidate_v1.7.0
stable
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Last change
on this file since 91c409 was 5fa1e86, checked in by Frederik Heber <frederik.heber@…>, 5 years ago |
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Added BondifyAction.
- this allows to add non-hydrogen bonds and is complementary to saturate
bonds where hydrogens are added.
- we generate all possible candidate sets taken from non-hydrogen atoms in
vicinity with hydrogens and pick one at random.
- DOCU: added to userguide.
- TEST: added regression test case.
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-
Property mode
set to
100644
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File size:
329 bytes
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| [5fa1e86] | 1 | /*
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| 2 | * BondifyAction.hpp
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| 3 | *
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| 4 | * Created on: Oct 07, 2020
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | #ifndef BONDIFYACTION_HPP
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| 9 | #define BONDIFYACTION_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 "BondifyAction.def"
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| 20 | #include "Action_impl_header.hpp"
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| 21 |
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| 22 | #endif // BONDIFYACTION_HPP
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