api/nblib/tests/simstate.cpp

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  35 /*! \internal \file
  36  * \brief
  37  * This implements SimulationState tests
  38  *
  39  * \author Victor Holanda <victor.holanda@cscs.ch>
  40  * \author Joe Jordan <ejjordan@kth.se>
  41  * \author Prashanth Kanduri <kanduri@cscs.ch>
  42  * \author Sebastian Keller <keller@cscs.ch>
  43  */
  44 #include <vector>
  45
  46 #include "nblib/box.h"
  47 #include "nblib/exception.h"
  48 #include "nblib/simulationstate.h"
  49 #include "nblib/simulationstateimpl.h"
  50 #include "nblib/tests/testhelpers.h"
  51 #include "nblib/tests/testsystems.h"
  52 #include "nblib/topology.h"
  53
  54 #include "testutils/testasserts.h"
  55
  56 namespace nblib
  57 {
  58 namespace test
  59 {
  60 namespace
  61 {
  62
  63 //! Utility function to compare 2 std::vectors of gmx::RVec used to compare cartesians
  64 void compareValues(const std::vector<Vec3>& ref, const std::vector<Vec3>& test)
  65 {
  66     for (size_t i = 0; i < ref.size(); i++)
  67     {
  68         for (int j = 0; j < dimSize; j++)
  69         {
  70             EXPECT_EQ(ref[i][j], test.at(i)[j]);
  71         }
  72     }
  73 }
  74
  75 TEST(NBlibTest, CanConstructSimulationState)
  76 {
  77     ArgonSimulationStateBuilder argonSimulationStateBuilder(fftypes::GROMOS43A1);
  78     EXPECT_NO_THROW(argonSimulationStateBuilder.setupSimulationState());
  79 }
  80
  81 TEST(NBlibTest, SimulationStateThrowsCoordinateNAN)
  82 {
  83     ArgonSimulationStateBuilder argonSimulationStateBuilder(fftypes::GROMOS43A1);
  84     argonSimulationStateBuilder.setCoordinate(2, 0, NAN);
  85     EXPECT_THROW(argonSimulationStateBuilder.setupSimulationState(), InputException);
  86 }
  87
  88 TEST(NBlibTest, SimulationStateThrowsCoordinateINF)
  89 {
  90     ArgonSimulationStateBuilder argonSimulationStateBuilder(fftypes::GROMOS43A1);
  91     argonSimulationStateBuilder.setCoordinate(2, 0, INFINITY);
  92     EXPECT_THROW(argonSimulationStateBuilder.setupSimulationState(), InputException);
  93 }
  94
  95 TEST(NBlibTest, SimulationStateThrowsVelocityNAN)
  96 {
  97     ArgonSimulationStateBuilder argonSimulationStateBuilder(fftypes::GROMOS43A1);
  98     argonSimulationStateBuilder.setVelocity(2, 0, NAN);
  99     EXPECT_THROW(argonSimulationStateBuilder.setupSimulationState(), InputException);
 100 }
 101
 102 TEST(NBlibTest, SimulationStateThrowsVelocityINF)
 103 {
 104     ArgonSimulationStateBuilder argonSimulationStateBuilder(fftypes::GROMOS43A1);
 105     argonSimulationStateBuilder.setVelocity(2, 0, INFINITY);
 106     EXPECT_THROW(argonSimulationStateBuilder.setupSimulationState(), InputException);
 107 }
 108
 109 TEST(NBlibTest, SimulationStateCanMove)
 110 {
 111     ArgonSimulationStateBuilder argonSimulationStateBuilder(fftypes::GROMOS43A1);
 112     SimulationState             simState = argonSimulationStateBuilder.setupSimulationState();
 113     EXPECT_NO_THROW(SimulationState movedSimState = std::move(simState));
 114 }
 115
 116 TEST(NBlibTest, SimulationStateCanAssign)
 117 {
 118     ArgonSimulationStateBuilder argonSimulationStateBuilder(fftypes::GROMOS43A1);
 119     SimulationState             simState = argonSimulationStateBuilder.setupSimulationState();
 120     EXPECT_NO_THROW(const SimulationState& gmx_unused AssignedSimState = simState);
 121 }
 122
 123 TEST(NBlibTest, SimulationStateHasBox)
 124 {
 125     ArgonSimulationStateBuilder argonSimulationStateBuilder(fftypes::GROMOS43A1);
 126     SimulationState             simState = argonSimulationStateBuilder.setupSimulationState();
 127     const Box&                  testBox  = simState.box();
 128     const Box&                  refBox   = argonSimulationStateBuilder.box();
 129     // GTEST does not like the comparison operator in a different namespace
 130     const bool compare = (refBox == testBox);
 131     EXPECT_TRUE(compare);
 132 }
 133
 134 TEST(NBlibTest, SimulationStateHasCorrectCoordinates)
 135 {
 136     ArgonSimulationStateBuilder argonSimulationStateBuilder(fftypes::GROMOS43A1);
 137     SimulationState             simState = argonSimulationStateBuilder.setupSimulationState();
 138     std::vector<Vec3>           test     = simState.coordinates();
 139     std::vector<Vec3>           ref      = argonSimulationStateBuilder.coordinates();
 140     compareValues(ref, test);
 141 }
 142
 143 TEST(NBlibTest, SimulationStateHasCorrectVelocities)
 144 {
 145     ArgonSimulationStateBuilder argonSimulationStateBuilder(fftypes::GROMOS43A1);
 146     SimulationState             simState = argonSimulationStateBuilder.setupSimulationState();
 147     std::vector<Vec3>           test     = simState.velocities();
 148     std::vector<Vec3>           ref      = argonSimulationStateBuilder.velocities();
 149     compareValues(ref, test);
 150 }
 151
 152 } // namespace
 153 } // namespace test
 154 } // namespace nblib