Add_FitFragmentPartialChargesAction
        Fix_ChargeSampling_PBC
        Fix_FitPartialCharges
      
      
        
          | Last change
 on this file since 9cf1e2 was             bd8b57, checked in by Frederik Heber <heber@…>, 9 years ago | 
        
          | 
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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          | 
              
Property                 mode
 set to                 100644 | 
        
          | File size:
            1.2 KB | 
      
      
| Rev | Line |  | 
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| [7d92f1] | 1 | /* | 
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|  | 2 | * IndexedVectors.hpp | 
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|  | 3 | * | 
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| [bd8b57] | 4 | *  Created on: Jun 12, 2016 | 
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| [7d92f1] | 5 | *      Author: heber | 
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|  | 6 | */ | 
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|  | 7 |  | 
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| [bd8b57] | 8 |  | 
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| [7d92f1] | 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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| [bd8b57] | 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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| [7d92f1] | 20 |  | 
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| [bd8b57] | 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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| [7d92f1] | 24 | * | 
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| [bd8b57] | 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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| [7d92f1] | 28 | */ | 
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| [bd8b57] | 29 | class IndexedVectors : public IndexedValue<detail::force> | 
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| [7d92f1] | 30 | { | 
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|  | 31 | public: | 
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| [bd8b57] | 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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| [7d92f1] | 40 | }; | 
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|  | 41 |  | 
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| [beb16e] | 42 | template<typename T> T ZeroInstance(); | 
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| [bd8b57] | 43 | template<> IndexedVectors ZeroInstance< IndexedVectors >(); | 
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|  | 44 | template<> detail::force ZeroInstance< detail::force >(); | 
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| [7d92f1] | 45 |  | 
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|  | 46 | #endif /* INDEXEDVECTORS_HPP_ */ | 
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