source: src/Fragmentation/AtomMask.hpp@ 445ce6

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Last change on this file since 445ce6 was 2a0eb0, checked in by Frederik Heber <heber@…>, 13 years ago

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.
  • Property mode set to 100644
File size: 624 bytes
Line 
1/*
2 * AtomMask.hpp
3 *
4 * Created on: Sep 7, 2012
5 * Author: heber
6 */
7
8#ifndef ATOMMASK_HPP_
9#define ATOMMASK_HPP_
10
11
12// include config.h
13#ifdef HAVE_CONFIG_H
14#include <config.h>
15#endif
16
17#include "Fragmentation/Mask.hpp"
18#include "types.hpp"
19
20#include <vector>
21
22/** AtomMask is a filter for a atomic ids. The bit is either true or false.
23 *
24 */
25struct AtomMask_t : public Mask_t<atomId_t>
26{
27 typedef std::vector<atomId_t> atoms_t;
28 AtomMask_t(const atoms_t &atoms) {
29 for (atoms_t::const_iterator iter = atoms.begin();
30 iter != atoms.end(); ++iter)
31 setTrue(*iter);
32 }
33
34};
35
36#endif /* ATOMMASK_HPP_ */
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