src/spacetimecorrtests.cpp

   1 #include <vector>
   2 #include <cfloat>
   3 #include <iostream>
   4
   5 #include "gtest/gtest.h"
   6 #include <gromacs/trajectoryanalysis.h>
   7 // #include <gromacs/trajectoryanalysis/topologyinformation.h>
   8 #include "/home/titov_ai/Develop/gromacs-original/src/gromacs/trajectoryanalysis/topologyinformation.h"
   9
  10 #include "newfit.h"
  11 #include "corrtype.h"
  12
  13 TEST( corrTests, corrTests_trajectoryPartition )
  14 {
  15     correlationType testCorrs;
  16     std::vector< RVec >                                         testReference;
  17     testReference.resize(0);
  18     std::vector< std::vector < std::vector < unsigned int > > > testSels;
  19     testSels.resize(0);
  20     std::vector< int >                                          testIndex;
  21     testIndex.resize(0);
  22     RVec                                                        a; a[0] = 1; a[1] = 2; a[2] = 3;
  23
  24     testSels.resize(1);
  25     testSels[0].resize(1);
  26     testSels[0][0].resize(0);
  27     for (unsigned int i = 0; i < 100; i++) {
  28         testReference.push_back(a);
  29         testSels[0][0].push_back(i);
  30         testIndex.push_back(i);
  31     }
  32     testCorrs.reference = testReference;
  33     testCorrs.selections = testSels;
  34     testCorrs.index = testIndex;
  35
  36     testCorrs.trajectoryPartition();
  37     // по аналогии проверить различные варианты дробления молекулы
  38 }
  39
  40 TEST( corrTests, corrTests_setDefaults )
  41 {
  42     std::vector< std::string >                                  testResNms;
  43     testResNms.resize(0);
  44     std::vector< RVec >                                         testReference;
  45     testReference.resize(0);
  46     std::vector< std::vector < std::vector < unsigned int > > > testSels;
  47     testSels.resize(0);
  48     std::vector< int >                                          testIndex;
  49     testIndex.resize(0);
  50
  51     int                                                         testTau_jump            = 100;
  52     int                                                         testWindow              = 1000;
  53     int                                                         testTau                 = 500;
  54     float                                                       testCrl_border          = 0.5;
  55     float                                                       testEff_rad             = 1.5;
  56     std::string                                                 testOutPutName          = "testString";
  57     RVec                                                        a; a[0] = 1; a[1] = 2; a[2] = 3;
  58     correlationType                                             testCorrs;
  59
  60
  61     testSels.resize(1);
  62     testSels[0].resize(1);
  63     testSels[0][0].resize(0);
  64     for (unsigned int i = 0; i < 100; i++) {
  65         testReference.push_back(a);
  66         testResNms.push_back(std::to_string(i));
  67         testSels[0][0].push_back(i);
  68         testIndex.push_back(i);
  69     }
  70
  71     testCorrs.setDefaults(testReference, testWindow, testTau, testTau_jump, testCrl_border, testEff_rad, 0, testOutPutName, testIndex, testSels, testResNms);
  72
  73     ASSERT_EQ(testCorrs.window, testWindow);
  74     ASSERT_EQ(testCorrs.tau, testTau);
  75     ASSERT_EQ(testCorrs.tauStep, testTau_jump);
  76     ASSERT_EQ(testCorrs.crlUpBorder, testCrl_border);
  77     ASSERT_EQ(testCorrs.effRadius, testEff_rad);
  78     ASSERT_EQ(testCorrs.mode, 0);
  79     ASSERT_EQ(testCorrs.outputName, testOutPutName);
  80     for (unsigned int i = 0; i < 100; i++) {
  81         ASSERT_EQ(testCorrs.reference[i][0], testReference[i][0]);
  82         ASSERT_EQ(testCorrs.reference[i][1], testReference[i][1]);
  83         ASSERT_EQ(testCorrs.reference[i][2], testReference[i][2]);
  84         ASSERT_EQ(testCorrs.index[i], testIndex[i]);
  85         ASSERT_EQ(testCorrs.selections[0][0][i], testSels[0][0][i]);
  86         ASSERT_EQ(testCorrs.resNames[i], testResNms[i]);
  87     }
  88 }
  89
  90 TEST( corrTests, corrTests_correlationEval )
  91 {
  92     std::vector< std::vector< RVec > > testTraj;
  93     testTraj.resize(0);
  94     RVec testA;
  95     for (unsigned int i0 = 0; i0 < 1000; i0++) {
  96         testTraj.resize(testTraj.size() + 1);
  97         for (unsigned int i1 = 0; i1 < 10; i1++) {
  98             testA[0] = std::sin(i0 * 2 * M_PI / 1000);
  99             testA[1] = std::sin(i0 * 2 * M_PI / 1000);
 100             testA[2] = std::sin(i0 * 2 * M_PI / 1000);
 101             testTraj.back().push_back(testA);
 102         }
 103     }
 104     // вычисление корреляционных матриц на основе траектории
 105 }
 106
 107 TEST( corrTests, corrTests_graphCalculations )
 108 {
 109     std::vector< std::vector< std::vector< double > > >                                     matrixes;
 110     std::vector< std::vector< std::pair< double, int > > >                                  graph;
 111     std::vector< std::vector< unsigned int > >                                              subGraphPoints;
 112     std::vector< std::vector< std::pair< unsigned int, unsigned int > > >                   subGraphRbr;
 113     std::vector< int >                                                                      index;
 114     std::vector< RVec >                                                                     reference;
 115
 116
 117
 118     // создание графа на основе посчитанных матриц
 119 }
 120
 121 TEST( corrTests, corrTests_graphBackBoneEvaluation )
 122 {
 123     std::vector< int >                                                                      index;
 124     std::vector< std::vector< std::pair< double, int > > >                                  graph;
 125     std::vector< std::vector< unsigned int > >                                              subGraphPoints;
 126     std::vector< std::vector< std::pair< unsigned int, unsigned int > > >                   subGraphRbr;
 127     std::vector< std::vector< std::vector< std::pair< unsigned int, unsigned int > > > >    subGraphRouts;
 128
 129
 130
 131
 132     // выделение остовного(?) графа на базе полного графа
 133 }
 134
 135 TEST( corrTests, corrTests_update )
 136 {
 137     // инициализация
 138     // траектория
 139     // основная работа программы целиком
 140 }
 141
 142 int main(int argc, char *argv[]) {
 143     ::testing::InitGoogleTest( &argc, argv );
 144     return RUN_ALL_TESTS();
 145 }