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37 * Tests for reading/writing different structure file formats.
39 * \author Teemu Murtola <teemu.murtola@gmail.com>
40 * \ingroup module_fileio
44 #include "gromacs/fileio/confio.h"
50 #include <gtest/gtest.h>
52 #include "gromacs/fileio/filetypes.h"
53 #include "gromacs/math/vec.h"
54 #include "gromacs/math/vectypes.h"
55 #include "gromacs/pbcutil/pbc.h"
56 #include "gromacs/topology/atoms.h"
57 #include "gromacs/topology/symtab.h"
58 #include "gromacs/topology/topology.h"
59 #include "gromacs/utility/cstringutil.h"
60 #include "gromacs/utility/smalloc.h"
62 #include "testutils/stringtest.h"
63 #include "testutils/testfilemanager.h"
65 // TODO: These should really appear somewhere centralized.
67 * Google Test formatter for GromacsFileType values.
69 static void PrintTo(const GromacsFileType& ftp, std::ostream* os)
71 *os << "'" << ftp2ext(ftp) << "'";
77 class StructureIORoundtripTest :
78 public gmx::test::StringTestBase,
79 public ::testing::WithParamInterface<GromacsFileType>
82 StructureIORoundtripTest()
84 generateReferenceTopology();
85 generateReferenceCoordinates();
89 referenceFilename_ = fileManager_.getTemporaryFilePath(getFileSuffix("ref"));
90 testFilename_ = fileManager_.getTemporaryFilePath(getFileSuffix("test"));
92 ~StructureIORoundtripTest() override
94 if (testTop_ != nullptr)
104 void writeReferenceFile()
106 write_sto_conf(referenceFilename_.c_str(),
109 as_rvec_array(refX_.data()),
115 void readReferenceFileTps()
118 PbcType pbcType = PbcType::Unset;
119 read_tps_conf(referenceFilename_.c_str(), testTop_, &pbcType, &testX_, nullptr, testBox_, FALSE);
122 void testTopologies()
124 // TODO: Compare the topologies.
127 void writeTestFileAndTest()
130 testFilename_.c_str(), *testTop_->name, &testTop_->atoms, testX_, nullptr, PbcType::Unset, testBox_);
131 testFilesEqual(referenceFilename_, testFilename_);
135 std::string getFileSuffix(const char* type)
137 return std::string(type) + "." + ftp2ext(GetParam());
140 void generateReferenceTopology()
143 open_symtab(&refTop_->symtab);
144 if (GetParam() == efESP)
146 // Titles cannot be read from an .esp file...
147 refTop_->name = put_symtab(&refTop_->symtab, "");
151 refTop_->name = put_symtab(&refTop_->symtab, "Test title");
153 const int atomCount = 10;
154 init_t_atoms(&refTop_->atoms, atomCount, FALSE);
155 for (int i = 0; i < atomCount; ++i)
159 name[1] = 'A' + i % 3;
161 refTop_->atoms.atomname[i] = put_symtab(&refTop_->symtab, name);
162 refTop_->atoms.atom[i].resind = i / 3;
167 resname[1] = 'A' + i / 3;
169 t_atoms_set_resinfo(&refTop_->atoms, i, &refTop_->symtab, resname, i / 3 + 1, ' ', 0, ' ');
172 refTop_->atoms.nres = 4;
173 close_symtab(&refTop_->symtab);
176 void generateReferenceCoordinates()
182 const int atomCount = refTop_->atoms.nr;
183 refX_.reserve(atomCount);
184 for (int i = 0; i < atomCount; ++i)
186 refX_.emplace_back(i % 4, i / 4, (i / 2) % 3);
190 gmx::test::TestFileManager fileManager_;
191 std::string referenceFilename_;
192 std::string testFilename_;
194 std::vector<gmx::RVec> refX_;
196 t_topology* testTop_;
201 TEST_P(StructureIORoundtripTest, ReadWriteTpsConf)
203 writeReferenceFile();
204 readReferenceFileTps();
206 writeTestFileAndTest();
209 INSTANTIATE_TEST_CASE_P(WithDifferentFormats,
210 StructureIORoundtripTest,
211 ::testing::Values(efGRO, efG96, efPDB, efESP));