src/gromacs/coordinateio/tests/setatoms.cpp

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  35 /*!\internal
  36  * \file
  37  * \brief
  38  * Tests for gmx::SetAtoms
  39  *
  40  * \author Paul Bauer <paul.bauer.q@gmail.com>
  41  * \ingroup module_coordinateio
  42  */
  43
  44
  45 #include "gmxpre.h"
  46
  47 #include <utility>
  48
  49 #include "gromacs/coordinateio/outputadapters/setatoms.h"
  50 #include "gromacs/trajectory/trajectoryframe.h"
  51 #include "gromacs/trajectoryanalysis/topologyinformation.h"
  52
  53 #include "gromacs/coordinateio/tests/coordinate_test.h"
  54 #include "testutils/testfilemanager.h"
  55
  56 namespace gmx
  57 {
  58
  59 namespace test
  60 {
  61
  62 /*!\brief
  63  * Test fixture to prepare a setatoms object to pass data through.
  64  */
  65 class SetAtomsTest : public gmx::test::CommandLineTestBase
  66 {
  67     public:
  68         //! Prepare test fixture topology to have atoms available.
  69         SetAtomsTest()
  70         {
  71             topology_.fillFromInputFile(TestFileManager::getInputFilePath("lysozyme.pdb"));
  72         }
  73
  74         /*! \brief
  75          * Get access to the method for changing atom information.
  76          *
  77          * \param[in] type Type to use for setting up method.
  78          * \param[in] haveAtomsAvailable Decide if method shouöd have atoms stored or not.
  79          */
  80         SetAtoms *setAtoms(ChangeAtomsType type, bool haveAtomsAvailable)
  81         {
  82             if (!setAtoms_)
  83             {
  84                 if (haveAtomsAvailable)
  85                 {
  86                     setAtoms_ = std::make_unique<SetAtoms>(type, topology_.copyAtoms());
  87                 }
  88                 else
  89                 {
  90                     setAtoms_ = std::make_unique<SetAtoms>(type,  nullptr);
  91                 }
  92             }
  93             return setAtoms_.get();
  94         }
  95         //! Get access to a t_atoms struct to use in the dummy t_trxframe.
  96         t_atoms *getAtomsCopy()
  97         {
  98             return const_cast<t_atoms *>(topology_.atoms());
  99         }
 100
 101     private:
 102         //! Object to use for tests
 103         SetAtomsPointer     setAtoms_;
 104         //! Local topology to get atoms from
 105         TopologyInformation topology_;
 106 };
 107
 108 TEST_F(SetAtomsTest, RemovesExistingAtoms)
 109 {
 110     t_trxframe frame;
 111     clear_trxframe(&frame, true);
 112
 113     frame.bAtoms = true;
 114     frame.atoms  = getAtomsCopy();
 115
 116     EXPECT_NE(frame.atoms, nullptr);
 117
 118     SetAtoms *method = setAtoms(ChangeAtomsType::Never, true);
 119     EXPECT_NO_THROW(method->processFrame(0, &frame));
 120
 121     EXPECT_FALSE(frame.bAtoms);
 122     EXPECT_EQ(frame.atoms, nullptr);
 123 }
 124
 125 TEST_F(SetAtomsTest, AddsNewAtoms)
 126 {
 127     t_trxframe frame;
 128     clear_trxframe(&frame, true);
 129
 130     frame.bAtoms = false;
 131     frame.atoms  = nullptr;
 132
 133     SetAtoms *method = setAtoms(ChangeAtomsType::AlwaysFromStructure, true);
 134     EXPECT_NO_THROW(method->processFrame(0, &frame));
 135
 136     EXPECT_TRUE(frame.bAtoms);
 137     EXPECT_NE(frame.atoms, nullptr);
 138 }
 139
 140 TEST_F(SetAtomsTest, ThrowsOnRequiredAtomsNotAvailable)
 141 {
 142     t_trxframe frame;
 143     clear_trxframe(&frame, true);
 144
 145     frame.bAtoms = false;
 146     frame.atoms  = nullptr;
 147
 148     SetAtoms *method = setAtoms(ChangeAtomsType::Always, false);
 149     EXPECT_THROW(method->processFrame(0, &frame), InconsistentInputError);
 150 }
 151
 152 TEST_F(SetAtomsTest, WillUseOldAtomsWhenNoNewAvailable)
 153 {
 154     t_trxframe frame;
 155     clear_trxframe(&frame, true);
 156
 157     frame.bAtoms = true;
 158     frame.atoms  = getAtomsCopy();
 159
 160     EXPECT_NE(frame.atoms, nullptr);
 161
 162     SetAtoms *method = setAtoms(ChangeAtomsType::Always, false);
 163     EXPECT_NO_THROW(method->processFrame(0, &frame));
 164 }
 165
 166 TEST_F(SetAtomsTest, ThrowsWhenUserAtomReplacementNotPossible)
 167 {
 168     t_trxframe frame;
 169     clear_trxframe(&frame, true);
 170
 171     frame.bAtoms = true;
 172     frame.atoms  = getAtomsCopy();
 173
 174     EXPECT_NE(frame.atoms, nullptr);
 175
 176     SetAtoms *method = setAtoms(ChangeAtomsType::AlwaysFromStructure, false);
 177     EXPECT_THROW(method->processFrame(0, &frame), InconsistentInputError);
 178 }
 179
 180 } // namespace test
 181
 182 } // namespace gmx