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        Add_FitFragmentPartialChargesAction
        Add_RotateAroundBondAction
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        Added_ParseSaveFragmentResults
        Adding_Graph_to_ChangeBondActions
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        Adding_StructOpt_integration_tests
        Automaking_mpqc_open
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        Candidate_v1.6.0
        Candidate_v1.6.1
        Candidate_v1.7.0
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        Enhance_userguide
        Enhanced_StructuralOptimization
        Enhanced_StructuralOptimization_continued
        Example_ManyWaysToTranslateAtom
        Exclude_Hydrogens_annealWithBondGraph
        FitPartialCharges_GlobalError
        Fix_ChargeSampling_PBC
        Fix_ChronosMutex
        Fix_FitPartialCharges
        Fix_FitPotential_needs_atomicnumbers
        Fix_ForceAnnealing
        Fix_IndependentFragmentGrids
        Fix_ParseParticles
        Fix_ParseParticles_split_forward_backward_Actions
        Fix_QtFragmentList_sorted_selection
        Fix_Restrictedkeyset_FragmentMolecule
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        Fix_Verbose_Codepatterns
        Fix_fitting_potentials
        Fixes
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        ForceAnnealing_with_BondGraph_continued_betteresults
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        Ubuntu_1604_changes
        stable
      
      
        
          | 
            Last change
 on this file since 0f5956 was             143263, checked in by Frederik Heber <heber@…>, 10 years ago           | 
        
        
          | 
             
Added getSelected..Ids() for both atoms and molecules. 
 
- added static function getKey() to _take in Helpers.
  
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          | 
            File size:
            1.3 KB
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| Rev | Line |   | 
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| [14de469] | 1 | /** \file helpers.hpp
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 | 2 |  *
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| [6ac7ee] | 3 |  * Declaration of some auxiliary functions for memory dis-/allocation and so on
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| [14de469] | 4 |  */
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 | 5 | 
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| [dd9d69] | 6 | #ifndef HELPERS_HELPERS_HPP_
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 | 7 | #define HELPERS_HELPERS_HPP_
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| [14de469] | 8 | 
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 | 9 | using namespace std;
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 | 10 | 
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| [f66195] | 11 | /*********************************************** includes ***********************************/
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 | 12 | 
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| [cd4ccc] | 13 | // include config.h
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 | 14 | #ifdef HAVE_CONFIG_H
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 | 15 | #include <config.h>
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 | 16 | #endif
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 | 17 | 
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| [255829] | 18 | #include <cstdlib>
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| [14de469] | 19 | 
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| [6d35e4] | 20 | /********************************************** helpful template functions *********************************/
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 | 21 | 
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| [c144ed2] | 22 | 
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| [255829] | 23 | inline void performCriticalExit()
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 | 24 | {
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 | 25 |   exit(255);
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 | 26 | }
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 | 27 | 
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| [f66195] | 28 | 
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| [6e97e5] | 29 | // this is to allow different modes of access for
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 | 30 | // maps and sets
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 | 31 | template<typename Res,typename T>
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 | 32 | struct _take{
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 | 33 |   Res get(T value) const;
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| [143263] | 34 |   T getKey(T value) const;
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| [6e97e5] | 35 | };
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 | 36 | 
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 | 37 | // if we have a set,vector etc we can directly access the result
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 | 38 | template<typename Res>
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 | 39 | struct _take<Res,Res>{
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 | 40 |   static inline Res get(Res value){
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 | 41 |     return value;
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 | 42 |   }
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| [143263] | 43 |   static inline Res getKey(Res value){
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 | 44 |     return value;
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 | 45 |   }
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| [6e97e5] | 46 | };
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 | 47 | 
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 | 48 | // if we have a map we have to access the second part of
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| [143263] | 49 | // the pair and offer getKey for access to first
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| [6e97e5] | 50 | template<typename Res,typename T1>
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 | 51 | struct _take<Res,std::pair<T1,Res> >{
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 | 52 |   static inline Res get(std::pair<T1,Res> value){
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 | 53 |     return value.second;
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 | 54 |   }
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| [143263] | 55 |   static inline T1 getKey(std::pair<T1,Res> value){
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 | 56 |     return value.first;
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 | 57 |   }
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| [6e97e5] | 58 | };
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 | 59 | 
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| [dd9d69] | 60 | #endif /* HELPERS_HELPERS_HPP_*/
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