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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/topology/atoms.h"
56 #include "gromacs/topology/symtab.h"
57 #include "gromacs/topology/topology.h"
58 #include "gromacs/utility/cstringutil.h"
59 #include "gromacs/utility/smalloc.h"
61 #include "testutils/stringtest.h"
62 #include "testutils/testfilemanager.h"
64 // TODO: These should really appear somewhere centralized.
66 * Google Test formatter for GromacsFileType values.
68 static void PrintTo(const GromacsFileType& ftp, std::ostream* os)
70 *os << "'" << ftp2ext(ftp) << "'";
76 class StructureIORoundtripTest :
77 public gmx::test::StringTestBase,
78 public ::testing::WithParamInterface<GromacsFileType>
81 StructureIORoundtripTest()
83 generateReferenceTopology();
84 generateReferenceCoordinates();
88 referenceFilename_ = fileManager_.getTemporaryFilePath(getFileSuffix("ref"));
89 testFilename_ = fileManager_.getTemporaryFilePath(getFileSuffix("test"));
91 ~StructureIORoundtripTest() override
93 if (testTop_ != nullptr)
103 void writeReferenceFile()
105 write_sto_conf(referenceFilename_.c_str(), *refTop_->name, &refTop_->atoms,
106 as_rvec_array(refX_.data()), nullptr, -1, refBox_);
109 void readReferenceFileTps()
113 read_tps_conf(referenceFilename_.c_str(), testTop_, &ePBC, &testX_, nullptr, testBox_, FALSE);
116 void testTopologies()
118 // TODO: Compare the topologies.
121 void writeTestFileAndTest()
123 write_sto_conf(testFilename_.c_str(), *testTop_->name, &testTop_->atoms, testX_, nullptr,
125 testFilesEqual(referenceFilename_, testFilename_);
129 std::string getFileSuffix(const char* type)
131 return std::string(type) + "." + ftp2ext(GetParam());
134 void generateReferenceTopology()
137 open_symtab(&refTop_->symtab);
138 if (GetParam() == efESP)
140 // Titles cannot be read from an .esp file...
141 refTop_->name = put_symtab(&refTop_->symtab, "");
145 refTop_->name = put_symtab(&refTop_->symtab, "Test title");
147 const int atomCount = 10;
148 init_t_atoms(&refTop_->atoms, atomCount, FALSE);
149 for (int i = 0; i < atomCount; ++i)
153 name[1] = 'A' + i % 3;
155 refTop_->atoms.atomname[i] = put_symtab(&refTop_->symtab, name);
156 refTop_->atoms.atom[i].resind = i / 3;
161 resname[1] = 'A' + i / 3;
163 t_atoms_set_resinfo(&refTop_->atoms, i, &refTop_->symtab, resname, i / 3 + 1, ' ', 0, ' ');
166 refTop_->atoms.nres = 4;
167 close_symtab(&refTop_->symtab);
170 void generateReferenceCoordinates()
176 const int atomCount = refTop_->atoms.nr;
177 refX_.reserve(atomCount);
178 for (int i = 0; i < atomCount; ++i)
180 refX_.emplace_back(i % 4, i / 4, (i / 2) % 3);
184 gmx::test::TestFileManager fileManager_;
185 std::string referenceFilename_;
186 std::string testFilename_;
188 std::vector<gmx::RVec> refX_;
190 t_topology* testTop_;
195 TEST_P(StructureIORoundtripTest, ReadWriteTpsConf)
197 writeReferenceFile();
198 readReferenceFileTps();
200 writeTestFileAndTest();
203 INSTANTIATE_TEST_CASE_P(WithDifferentFormats,
204 StructureIORoundtripTest,
205 ::testing::Values(efGRO, efG96, efPDB, efESP));