Add_FitFragmentPartialChargesAction
Fix_ChargeSampling_PBC
Fix_FitPartialCharges
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| [f5d635] | 1 | /*
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| 2 | * PartialChargesMap.hpp
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| 3 | *
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| 4 | * Created on: Jun 12, 2016
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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 PARTIALCHARGESMAP_HPP_
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| 10 | #define PARTIALCHARGESMAP_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 <boost/fusion/container/map.hpp>
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| 18 | #include <boost/mpl/list.hpp>
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| 19 |
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| 20 | #include "Fragmentation/Summation/Containers/PartialChargesFused.hpp"
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| 21 |
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| 22 | class IndexedPartialCharges;
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| 23 |
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| 24 | /** This boost::fusion map defines key-value or rather key-type pairs with
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| 25 | * which we associate all forces data members in MPQCData and their type.
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| 26 | *
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| 27 | * This lets us resolves any ambiguitites of types in MPQCData, e.g.
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| 28 | * to know vector<double> is forces or energy_eigenvalues.
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| 29 | *
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| 30 | */
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| 31 | typedef boost::fusion::map<
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| 32 | boost::fusion::pair<PartialChargesFused::partial_charges_t, IndexedPartialCharges >
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| 33 | > PartialChargesMap_t;
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| 34 |
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| 35 | typedef boost::mpl::list<
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| 36 | PartialChargesFused::partial_charges_t
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| 37 | > PartialChargesVector_t;
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| 38 |
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| 39 | #endif /* PARTIALCHARGESMAP_HPP_ */
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