[9e1d01] | 1 | /*
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| 2 | * CopyAtoms_withBonds.hpp
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| 3 | *
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| 4 | * Created on: Mar 17, 2012
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | #ifndef COPYATOMS_WITHBONDS_HPP_
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| 9 | #define COPYATOMS_WITHBONDS_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 <map>
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| 18 |
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| 19 | #include "Atom/CopyAtoms/CopyAtoms_Simple.hpp"
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| 20 | #include "CodePatterns/Assert.hpp"
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| 21 |
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| 22 | class atom;
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| 23 |
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| 24 | /** This is an extented implementation of CopyAtoms_Simple that also copies the bonds.
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| 25 | *
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| 26 | */
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| 27 | class CopyAtoms_withBonds : public CopyAtoms_Simple
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| 28 | {
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| 29 | public:
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| 30 | /** Destructor.
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| 31 | *
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| 32 | */
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| 33 | virtual ~CopyAtoms_withBonds()
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| 34 | {}
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| 35 |
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| 36 | /** In this function we add to the copied atoms also the bonds.
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| 37 | *
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| 38 | * @param _atoms atoms to copy
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| 39 | */
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| 40 | virtual void operator()(const AtomVector &_atoms);
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| 41 |
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| 42 | private:
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| 43 | //!> type for lookup up man from original atoms to copied ones.
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| 44 | typedef std::map< const atom *, atom *> LookupMap_t;
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| 45 |
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| 46 | /** Internal helper to create a lookup map from original atoms to copies.
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| 47 | *
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| 48 | * This fills LookupMap.
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| 49 | *
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| 50 | * @param _atoms vector with original atoms
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| 51 | */
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| 52 | LookupMap_t createLookup(const AtomVector &_atoms)
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| 53 | {
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| 54 | LookupMap_t LookupMap;
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| 55 | AtomVector::const_iterator original_iter = _atoms.begin();
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| 56 | AtomVector::iterator copy_iter = CopiedAtoms.begin();
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| 57 | for (; original_iter != _atoms.end(); ++original_iter, ++copy_iter) {
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| 58 | ASSERT( copy_iter != CopiedAtoms.end(),
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| 59 | "CopyAtoms_withBonds::createLookup() - the number of copied atoms is insufficient.");
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| 60 | #ifndef NDEBUG
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| 61 | std::pair< LookupMap_t::iterator, bool> inserter =
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| 62 | #endif
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| 63 | LookupMap.insert( std::make_pair( *original_iter, *copy_iter ) );
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| 64 | ASSERT( (inserter.second) || (inserter.first->second == *copy_iter),
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| 65 | "CopyAtoms_withBonds::createLookup() - There is twice the same original atom for two distinct copies.");
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| 66 | }
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| 67 | ASSERT( copy_iter == CopiedAtoms.end(),
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| 68 | "CopyAtoms_withBonds::createLookup() - the number of copied atoms exceeds number of original ones.");
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| 69 | return LookupMap;
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| 70 | }
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| 71 | };
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| 72 |
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| 73 |
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| 74 | #endif /* COPYATOMS_WITHBONDS_HPP_ */
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