src/corrtype.h

   1 #ifndef CORRTYPE_H
   2 #define CORRTYPE_H
   3
   4 #include <iostream>
   5 #include <vector>
   6 #include <cfloat>
   7
   8 #include <gromacs/trajectoryanalysis.h>
   9 // #include <gromacs/trajectoryanalysis/topologyinformation.h>
  10
  11 #include "/home/titov_ai/Develop/gromacs-original/src/gromacs/trajectoryanalysis/topologyinformation.h"
  12
  13 #include "gtest/gtest.h"
  14
  15 #include "newfit.h"
  16
  17 using namespace gmx;
  18
  19 using gmx::RVec;
  20
  21
  22 class correlationType {
  23
  24     public:
  25
  26         // деструктор класса
  27         ~correlationType();
  28
  29         // конструктор класса для инициализации
  30         correlationType();
  31
  32         correlationType(std::vector< RVec > ref, int wnd, int taau, int tau_st, float crlUp, float effRad, int mod, std::string out, std::vector< int > indx, std::vector< std::vector < std::vector < unsigned int > > > sels, std::vector< std::string > rsNames);
  33
  34         void setDefaults(std::vector< RVec > ref, int wnd, int taau, int tau_st, float crlUp, float effRad, int mod, std::string out, std::vector< int > indx, std::vector< std::vector < std::vector < unsigned int > > > sels, std::vector< std::string > rsNames);
  35
  36         void update(int frame, std::vector< RVec > curFrame);
  37
  38         void printData();
  39
  40     private:
  41
  42         FRIEND_TEST(corrTests, corrTests_setDefaults);
  43         FRIEND_TEST(corrTests, corrTests_update);
  44         FRIEND_TEST(corrTests, corrTests_trajectoryPartition);
  45         FRIEND_TEST(corrTests, corrTests_correlationEval);
  46         FRIEND_TEST(corrTests, corrTests_graphCalculations);
  47         FRIEND_TEST(corrTests, corrTests_graphBackBoneEvaluation);
  48
  49         std::vector< std::vector< std::vector< double > > >                                     matrixes;
  50         std::vector< std::vector< RVec > >                                                      trajectory;
  51         std::vector< std::vector< RVec > >                                                      frankensteinTrajectory;
  52         std::vector< std::vector< std::vector< RVec > > >                                       fitTrajectory;
  53         std::vector< RVec >                                                                     reference;
  54         int                                                                                     window      = 1000;         // selectable
  55         int                                                                                     tau         = window / 2;   // selectable
  56         int                                                                                     tauStep     = window / 10;  // selectable
  57         float                                                                                   crlUpBorder = 0.5;          // selectable
  58         float                                                                                   effRadius   = 1.5;          // selectable
  59         int                                                                                     mode        = 0;            // selectable
  60         std::string                                                                             outputName  = "";           // selectable
  61         std::vector< int >                                                                      index;
  62         std::vector< std::string >                                                              resNames;
  63         std::vector< std::vector < std::vector < unsigned int > > >                             selections;
  64         int                                                                                     count       = 0;
  65
  66         std::vector< std::vector< std::pair< double, int > > >                                  graph;
  67         std::vector< std::vector< unsigned int > >                                              subGraphPoints;
  68         std::vector< std::vector< std::pair< unsigned int, unsigned int > > >                   subGraphRbr;
  69         std::vector< std::vector< std::vector< std::pair< unsigned int, unsigned int > > > >    subGraphRouts;
  70
  71         void trajectoryPartition();
  72
  73         void readWriteCorrelations(int rwMode);
  74
  75         void correlationEval();
  76
  77         void graphCalculations(unsigned int tauStart, unsigned int tauEnd);
  78
  79         static bool myComparisonFunction (const std::pair< int, double > i, const std::pair< int, double > j);
  80
  81         void graphBackBoneEvaluation();
  82
  83         void printOutputData();
  84 };
  85
  86 #endif // CORRTYPE_H