AutomationFragmentation_failures
Candidate_v1.6.1
Candidate_v1.7.0
Candidate_v1.7.1
ChemicalSpaceEvaluator
Exclude_Hydrogens_annealWithBondGraph
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_contraction-expansion
Gui_displays_atomic_force_velocity
PythonUI_with_named_parameters
StoppableMakroAction
TremoloParser_IncreasedPrecision
stable
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| 1 | /*
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| 2 | * BondVectors_impl.hpp
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| 3 | *
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| 4 | * Created on: Jun 13, 2017
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 |
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| 9 | #ifndef DYNAMICS_BONDVECTORS_IMPL_HPP_
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| 10 | #define DYNAMICS_BONDVECTORS_IMPL_HPP_
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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 "BondVectors.hpp"
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| 18 |
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| 19 | #include <algorithm>
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| 20 |
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| 21 | #include "Atom/atom.hpp"
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| 22 |
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| 23 | template <class T>
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| 24 | void BondVectors::setFromAtomRange(
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| 25 | typename T::iterator _start,
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| 26 | typename T::iterator _end,
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| 27 | const size_t &_step)
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| 28 | {
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| 29 | container.clear();
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| 30 | for (typename T::iterator iter = _start; iter != _end; ++iter) {
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| 31 | const atom &walker = **iter;
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| 32 | const BondList &ListOfBonds = walker.getListOfBondsAtStep(_step);
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| 33 | container.insert(container.end(), ListOfBonds.begin(), ListOfBonds.end());
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| 34 | }
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| 35 | // sort and make unique
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| 36 | std::sort(container.begin(), container.end());
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| 37 | container.erase(std::unique(container.begin(), container.end()), container.end());
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| 38 | }
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| 39 |
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| 40 |
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| 41 | #endif /* DYNAMICS_BONDVECTORS_IMPL_HPP_ */
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