FitPartialCharges_GlobalError
        PartialCharges_OrthogonalSummation
      
      
        
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            Last change
 on this file since 346b0c was             346b0c, checked in by Frederik Heber <heber@…>, 9 years ago           | 
        
        
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Extracted IndexedValue from IndexedVectors. 
 
- we may now sum up indexed values of arbitrary type, i.e. an arbitrary class
that fulfills a certain interface, and each instance connected to a specific
index (within index sets).
 - added detail::force where std::vector<double> is specialized for three
components.
 - IndexedVectors is now a specialization of IndexedValue for detail::force.
 - adapated usage signatures in AnalyseFragmentationResultsAction,
InterfaceVMGJob, and MPQCCommandJob.
 - slight changes in IndexedVectorsUnitTest because boost::assign is no longer
used for detail::force.
  
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 set to                 
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            File size:
            1.2 KB
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| 1 | /*
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| 2 |  * IndexedVectors.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 INDEXEDVECTORS_HPP_
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| 10 | #define INDEXEDVECTORS_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 "Fragmentation/Summation/SetValues/detail.hpp"
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| 18 | #include "Fragmentation/Summation/SetValues/IndexedValue.hpp"
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| 19 | #include "Fragmentation/Summation/ZeroInstance.hpp"
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| 20 | 
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| 21 | /** This struct is basically just a typedef for an IndexedValue with
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| 22 |  * detail::force as the code was refactored into this more general state
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| 23 |  * from the original IndexedVectors class.
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| 24 |  *
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| 25 |  * Also, we need to implement the ZeroInstance here, as nested template
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| 26 |  * declarations a la ZeroInstance< IndexedValue<detail::force> > are
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| 27 |  * ambiguous with ZeroInstance< detail::force >.
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| 28 |  */
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| 29 | class IndexedVectors : public IndexedValue<detail::force>
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| 30 | {
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| 31 | public:
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| 32 |   IndexedVectors(
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| 33 |     const typename IndexedValue<detail::force>::indices_t &_indices,
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| 34 |     const typename IndexedValue<detail::force>::values_t &_vectors) :
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| 35 |     IndexedValue<detail::force>(_indices, _vectors)
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| 36 |     {}
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| 37 | 
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| 38 |   IndexedVectors()
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| 39 |   {}
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| 40 | };
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| 41 | 
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| 42 | template<typename T> T ZeroInstance();
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| 43 | template<> IndexedVectors ZeroInstance< IndexedVectors >();
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| 44 | template<> detail::force ZeroInstance< detail::force >();
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| 45 | 
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| 46 | #endif /* INDEXEDVECTORS_HPP_ */
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