Add_FitFragmentPartialChargesAction
        Fix_ChargeSampling_PBC
        Fix_FitPartialCharges
      
      
        
          | 
            Last change
 on this file since bd8b57 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.
  
           | 
        
        
          
            
              - 
Property                 mode
 set to                 
100644
               
             
           | 
        
        
          | 
            File size:
            1.2 KB
           | 
        
      
      
| Rev | Line |   | 
|---|
| [7d92f1] | 1 | /*
 | 
|---|
 | 2 |  * IndexedVectors.hpp
 | 
|---|
 | 3 |  *
 | 
|---|
| [bd8b57] | 4 |  *  Created on: Jun 12, 2016
 | 
|---|
| [7d92f1] | 5 |  *      Author: heber
 | 
|---|
 | 6 |  */
 | 
|---|
 | 7 | 
 | 
|---|
| [bd8b57] | 8 | 
 | 
|---|
| [7d92f1] | 9 | #ifndef INDEXEDVECTORS_HPP_
 | 
|---|
 | 10 | #define INDEXEDVECTORS_HPP_
 | 
|---|
 | 11 | 
 | 
|---|
 | 12 | // include config.h
 | 
|---|
 | 13 | #ifdef HAVE_CONFIG_H
 | 
|---|
 | 14 | #include <config.h>
 | 
|---|
 | 15 | #endif
 | 
|---|
 | 16 | 
 | 
|---|
| [bd8b57] | 17 | #include "Fragmentation/Summation/SetValues/detail.hpp"
 | 
|---|
 | 18 | #include "Fragmentation/Summation/SetValues/IndexedValue.hpp"
 | 
|---|
 | 19 | #include "Fragmentation/Summation/ZeroInstance.hpp"
 | 
|---|
| [7d92f1] | 20 | 
 | 
|---|
| [bd8b57] | 21 | /** This struct is basically just a typedef for an IndexedValue with
 | 
|---|
 | 22 |  * detail::force as the code was refactored into this more general state
 | 
|---|
 | 23 |  * from the original IndexedVectors class.
 | 
|---|
| [7d92f1] | 24 |  *
 | 
|---|
| [bd8b57] | 25 |  * Also, we need to implement the ZeroInstance here, as nested template
 | 
|---|
 | 26 |  * declarations a la ZeroInstance< IndexedValue<detail::force> > are
 | 
|---|
 | 27 |  * ambiguous with ZeroInstance< detail::force >.
 | 
|---|
| [7d92f1] | 28 |  */
 | 
|---|
| [bd8b57] | 29 | class IndexedVectors : public IndexedValue<detail::force>
 | 
|---|
| [7d92f1] | 30 | {
 | 
|---|
 | 31 | public:
 | 
|---|
| [bd8b57] | 32 |   IndexedVectors(
 | 
|---|
 | 33 |     const typename IndexedValue<detail::force>::indices_t &_indices,
 | 
|---|
 | 34 |     const typename IndexedValue<detail::force>::values_t &_vectors) :
 | 
|---|
 | 35 |     IndexedValue<detail::force>(_indices, _vectors)
 | 
|---|
 | 36 |     {}
 | 
|---|
 | 37 | 
 | 
|---|
 | 38 |   IndexedVectors()
 | 
|---|
 | 39 |   {}
 | 
|---|
| [7d92f1] | 40 | };
 | 
|---|
 | 41 | 
 | 
|---|
| [beb16e] | 42 | template<typename T> T ZeroInstance();
 | 
|---|
| [bd8b57] | 43 | template<> IndexedVectors ZeroInstance< IndexedVectors >();
 | 
|---|
 | 44 | template<> detail::force ZeroInstance< detail::force >();
 | 
|---|
| [7d92f1] | 45 | 
 | 
|---|
 | 46 | #endif /* INDEXEDVECTORS_HPP_ */
 | 
|---|
       
      
  Note:
 See   
TracBrowser
 for help on using the repository browser.