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