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Add optional TIME to binary dump atom format

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This commit is contained in:
Richard Berger
2020-08-13 11:48:29 -04:00
parent 6d80435b51
commit f9697bd9f5
4 changed files with 122 additions and 1 deletions
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95
unittest/formats/test_dump_atom.cpp
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@ -267,6 +267,25 @@ TEST_F(DumpAtomTest, with_units_run0)
delete_file("dump_with_units_run0.melt");
}
TEST_F(DumpAtomTest, with_time_run0)
{
if (!verbose) ::testing::internal::CaptureStdout();
command("dump id all atom 1 dump_with_time_run0.melt");
command("dump_modify id scale no time yes");
command("run 0");
if (!verbose) ::testing::internal::GetCapturedStdout();
ASSERT_FILE_EXISTS("dump_with_time_run0.melt");
auto lines = read_lines("dump_with_time_run0.melt");
ASSERT_EQ(lines.size(), 43);
ASSERT_STREQ(lines[0].c_str(), "ITEM: TIME");
ASSERT_STREQ(lines[10].c_str(), "ITEM: ATOMS id type x y z");
ASSERT_EQ(utils::split_words(lines[11]).size(), 5);
delete_file("dump_with_time_run0.melt");
}
TEST_F(DumpAtomTest, with_units_run1)
{
if (!verbose) ::testing::internal::CaptureStdout();
@ -342,6 +361,61 @@ TEST_F(DumpAtomTest, binary_triclinic_with_units_run0)
delete_file("dump_binary_tri_with_units_run0.melt.bin.txt");
}
TEST_F(DumpAtomTest, binary_with_time_run0)
{
if(!BINARY2TXT_BINARY) GTEST_SKIP();
if (!verbose) ::testing::internal::CaptureStdout();
command("dump id0 all atom 1 dump_text_with_time_run0.melt");
command("dump id1 all atom 1 dump_binary_with_time_run0.melt.bin");
command("dump_modify id0 scale no time yes");
command("dump_modify id1 scale no time yes");
command("run 0");
if (!verbose) ::testing::internal::GetCapturedStdout();
ASSERT_FILE_EXISTS("dump_text_with_time_run0.melt");
ASSERT_FILE_EXISTS("dump_binary_with_time_run0.melt.bin");
if (!verbose) ::testing::internal::CaptureStdout();
std::string cmdline = fmt::format("{} dump_binary_with_time_run0.melt.bin", BINARY2TXT_BINARY);
system(cmdline.c_str());
if (!verbose) ::testing::internal::GetCapturedStdout();
ASSERT_FILE_EXISTS("dump_binary_with_time_run0.melt.bin.txt");
ASSERT_FILE_EQUAL("dump_text_with_time_run0.melt", "dump_binary_with_time_run0.melt.bin.txt");
delete_file("dump_text_with_time_run0.melt");
delete_file("dump_binary_with_time_run0.melt.bin");
delete_file("dump_binary_with_time_run0.melt.bin.txt");
}
TEST_F(DumpAtomTest, binary_triclinic_with_time_run0)
{
if(!BINARY2TXT_BINARY) GTEST_SKIP();
if (!verbose) ::testing::internal::CaptureStdout();
command("change_box all triclinic");
command("dump id0 all atom 1 dump_text_tri_with_time_run0.melt");
command("dump id1 all atom 1 dump_binary_tri_with_time_run0.melt.bin");
command("dump_modify id0 scale no time yes");
command("dump_modify id1 scale no time yes");
command("run 0");
if (!verbose) ::testing::internal::GetCapturedStdout();
ASSERT_FILE_EXISTS("dump_text_tri_with_time_run0.melt");
ASSERT_FILE_EXISTS("dump_binary_tri_with_time_run0.melt.bin");
if (!verbose) ::testing::internal::CaptureStdout();
std::string cmdline = fmt::format("{} dump_binary_tri_with_time_run0.melt.bin", BINARY2TXT_BINARY);
system(cmdline.c_str());
if (!verbose) ::testing::internal::GetCapturedStdout();
ASSERT_FILE_EXISTS("dump_binary_tri_with_time_run0.melt.bin.txt");
ASSERT_FILE_EQUAL("dump_text_tri_with_time_run0.melt", "dump_binary_tri_with_time_run0.melt.bin.txt");
delete_file("dump_text_tri_with_time_run0.melt");
delete_file("dump_binary_tri_with_time_run0.melt.bin");
delete_file("dump_binary_tri_with_time_run0.melt.bin.txt");
}
TEST_F(DumpAtomTest, no_buffer_with_scale_and_image_run0)
{
if (!verbose) ::testing::internal::CaptureStdout();
@ -401,6 +475,27 @@ TEST_F(DumpAtomTest, tricilinic_with_units_run0)
delete_file("dump_triclinic_with_units_run0.melt");
}
TEST_F(DumpAtomTest, tricilinic_with_time_run0)
{
if (!verbose) ::testing::internal::CaptureStdout();
command("change_box all triclinic");
command("dump id all atom 1 dump_triclinic_with_time_run0.melt");
command("dump_modify id time yes");
command("run 0");
if (!verbose) ::testing::internal::GetCapturedStdout();
ASSERT_FILE_EXISTS("dump_triclinic_with_time_run0.melt");
auto lines = read_lines("dump_triclinic_with_time_run0.melt");
ASSERT_STREQ(lines[0].c_str(), "ITEM: TIME");
ASSERT_STREQ(lines[6].c_str(), "ITEM: BOX BOUNDS xy xz yz pp pp pp");
ASSERT_EQ(utils::split_words(lines[7]).size(), 3);
ASSERT_EQ(lines.size(), 43);
delete_file("dump_triclinic_with_time_run0.melt");
}
TEST_F(DumpAtomTest, triclinic_with_image_run0)
{
if (!verbose) ::testing::internal::CaptureStdout();