Candidate_v1.6.1
ChemicalSpaceEvaluator
TremoloParser_IncreasedPrecision
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Last change
on this file since fba720 was 2a0eb0, checked in by Frederik Heber <heber@…>, 12 years ago |
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FragmentationAction now works on selected atoms, split into molecules.
- i.e. we still call Fragmentation on a specific molecule but
fragmentMolecule() receives a vector of ids to use in its AtomMask. This is
however not yet implemented.
- TESTFIX: added --select-molecules-atoms to all fragmentation calls.
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-
Property mode
set to
100644
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File size:
624 bytes
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| 1 | /*
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| 2 | * AtomMask.hpp
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| 3 | *
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| 4 | * Created on: Sep 7, 2012
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | #ifndef ATOMMASK_HPP_
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| 9 | #define ATOMMASK_HPP_
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| 10 |
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| 11 |
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| 12 | // include config.h
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| 13 | #ifdef HAVE_CONFIG_H
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| 14 | #include <config.h>
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| 15 | #endif
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| 16 |
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| 17 | #include "Fragmentation/Mask.hpp"
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| 18 | #include "types.hpp"
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| 19 |
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| 20 | #include <vector>
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| 21 |
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| 22 | /** AtomMask is a filter for a atomic ids. The bit is either true or false.
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| 23 | *
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| 24 | */
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| 25 | struct AtomMask_t : public Mask_t<atomId_t>
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| 26 | {
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| 27 | typedef std::vector<atomId_t> atoms_t;
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| 28 | AtomMask_t(const atoms_t &atoms) {
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| 29 | for (atoms_t::const_iterator iter = atoms.begin();
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| 30 | iter != atoms.end(); ++iter)
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| 31 | setTrue(*iter);
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| 32 | }
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| 33 |
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| 34 | };
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| 35 |
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| 36 | #endif /* ATOMMASK_HPP_ */
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