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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 void PrintTo(const GromacsFileType &ftp, std::ostream *os)
70 *os << "'" << ftp2ext(ftp) << "'";
76 class StructureIORoundtripTest : public gmx::test::StringTestBase,
77 public ::testing::WithParamInterface<GromacsFileType>
80 StructureIORoundtripTest()
82 generateReferenceTopology();
83 generateReferenceCoordinates();
88 fileManager_.getTemporaryFilePath(getFileSuffix("ref"));
90 fileManager_.getTemporaryFilePath(getFileSuffix("test"));
92 ~StructureIORoundtripTest()
94 if (testTop_ != nullptr)
104 void writeReferenceFile()
106 write_sto_conf(referenceFilename_.c_str(), *refTop_->name,
107 &refTop_->atoms, as_rvec_array(refX_.data()), nullptr, -1,
111 void readReferenceFileTps()
115 read_tps_conf(referenceFilename_.c_str(), testTop_,
116 &ePBC, &testX_, nullptr, testBox_, FALSE);
119 void testTopologies()
121 // TODO: Compare the topologies.
124 void writeTestFileAndTest()
126 write_sto_conf(testFilename_.c_str(), *testTop_->name,
127 &testTop_->atoms, testX_, nullptr, -1, testBox_);
128 testFilesEqual(referenceFilename_, testFilename_);
132 std::string getFileSuffix(const char *type)
134 return std::string(type) + "." + ftp2ext(GetParam());
137 void generateReferenceTopology()
140 open_symtab(&refTop_->symtab);
141 if (GetParam() == efESP)
143 // Titles cannot be read from an .esp file...
144 refTop_->name = put_symtab(&refTop_->symtab, "");
148 refTop_->name = put_symtab(&refTop_->symtab, "Test title");
150 const int atomCount = 10;
151 init_t_atoms(&refTop_->atoms, atomCount, FALSE);
152 for (int i = 0; i < atomCount; ++i)
158 refTop_->atoms.atomname[i] = put_symtab(&refTop_->symtab, name);
159 refTop_->atoms.atom[i].resind = i/3;
164 resname[1] = 'A' + i/3;
166 t_atoms_set_resinfo(&refTop_->atoms, i, &refTop_->symtab,
167 resname, i/3 + 1, ' ', 0, ' ');
170 refTop_->atoms.nres = 4;
171 close_symtab(&refTop_->symtab);
174 void generateReferenceCoordinates()
180 const int atomCount = refTop_->atoms.nr;
181 refX_.reserve(atomCount);
182 for (int i = 0; i < atomCount; ++i)
184 refX_.emplace_back(i%4, i/4, (i/2)%3);
188 gmx::test::TestFileManager fileManager_;
189 std::string referenceFilename_;
190 std::string testFilename_;
192 std::vector<gmx::RVec> refX_;
194 t_topology *testTop_;
199 TEST_P(StructureIORoundtripTest, ReadWriteTpsConf)
201 writeReferenceFile();
202 readReferenceFileTps();
204 writeTestFileAndTest();
207 INSTANTIATE_TEST_CASE_P(WithDifferentFormats,
208 StructureIORoundtripTest,
209 ::testing::Values(efGRO, efG96, efPDB, efESP));