diff --git a/unittest/formats/test_dump_custom.cpp b/unittest/formats/test_dump_custom.cpp index e4787acd7f..7e441d7555 100644 --- a/unittest/formats/test_dump_custom.cpp +++ b/unittest/formats/test_dump_custom.cpp @@ -27,9 +27,10 @@ class DumpCustomTest : public MeltTest { TEST_F(DumpCustomTest, run1) { auto dump_file = "dump_custom_run1.melt"; + auto fields = "id type proc procp1 mass x y z ix iy iz xs ys zs xu yu zu xsu ysu zsu vx vy vz fx fy fz"; if (!verbose) ::testing::internal::CaptureStdout(); - command(fmt::format("dump id all custom 1 {} id type x y vx fx", dump_file)); + command(fmt::format("dump id all custom 1 {} {}", dump_file, fields)); command("dump_modify id units yes"); command("run 1"); if (!verbose) ::testing::internal::GetCapturedStdout(); @@ -40,7 +41,99 @@ TEST_F(DumpCustomTest, run1) ASSERT_EQ(lines.size(), 84); ASSERT_STREQ(lines[6].c_str(), "ITEM: BOX BOUNDS pp pp pp"); ASSERT_EQ(utils::split_words(lines[7]).size(), 2); - ASSERT_STREQ(lines[10].c_str(), "ITEM: ATOMS id type x y vx fx"); + ASSERT_STREQ(lines[10].c_str(), fmt::format("ITEM: ATOMS {}", fields).c_str()); + ASSERT_EQ(utils::split_words(lines[11]).size(), 26); + delete_file(dump_file); +} + +TEST_F(DumpCustomTest, thresh_run0) +{ + auto dump_file = "dump_custom_thresh_run0.melt"; + auto fields = "id type x y z"; + + if (!verbose) ::testing::internal::CaptureStdout(); + command(fmt::format("dump id all custom 1 {} {}", dump_file, fields)); + command("dump_modify id units yes thresh x < 1 thresh y < 1 thresh z < 1"); + command("run 0"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + + ASSERT_FILE_EXISTS(dump_file); + auto lines = read_lines(dump_file); + ASSERT_EQ(lines.size(), 15); + ASSERT_STREQ(lines[6].c_str(), "ITEM: BOX BOUNDS pp pp pp"); + ASSERT_EQ(utils::split_words(lines[7]).size(), 2); + ASSERT_STREQ(lines[10].c_str(), fmt::format("ITEM: ATOMS {}", fields).c_str()); + ASSERT_EQ(utils::split_words(lines[11]).size(), 5); + delete_file(dump_file); +} + +TEST_F(DumpCustomTest, compute_run0) +{ + auto dump_file = "dump_custom_compute_run0.melt"; + auto fields = "id type x y z c_comp[1] c_comp[2] c_comp[3]"; + + if (!verbose) ::testing::internal::CaptureStdout(); + command("compute comp all property/atom x y z"); + command(fmt::format("dump id all custom 1 {} {}", dump_file, fields)); + command("dump_modify id units yes"); + command("run 0"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + + ASSERT_FILE_EXISTS(dump_file); + auto lines = read_lines(dump_file); + ASSERT_EQ(lines.size(), 43); + ASSERT_STREQ(lines[6].c_str(), "ITEM: BOX BOUNDS pp pp pp"); + ASSERT_EQ(utils::split_words(lines[7]).size(), 2); + ASSERT_STREQ(lines[10].c_str(), fmt::format("ITEM: ATOMS {}", fields).c_str()); + ASSERT_EQ(utils::split_words(lines[11]).size(), 8); + delete_file(dump_file); +} + +TEST_F(DumpCustomTest, fix_run0) +{ + auto dump_file = "dump_custom_compute_run0.melt"; + auto fields = "id x y z f_numdiff[1] f_numdiff[2] f_numdiff[3]"; + + if (!verbose) ::testing::internal::CaptureStdout(); + command("fix numdiff all numdiff 1 0.0001"); + command(fmt::format("dump id all custom 1 {} {}", dump_file, fields)); + command("dump_modify id units yes"); + command("run 0"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + + ASSERT_FILE_EXISTS(dump_file); + auto lines = read_lines(dump_file); + ASSERT_EQ(lines.size(), 43); + ASSERT_STREQ(lines[6].c_str(), "ITEM: BOX BOUNDS pp pp pp"); + ASSERT_EQ(utils::split_words(lines[7]).size(), 2); + ASSERT_STREQ(lines[10].c_str(), fmt::format("ITEM: ATOMS {}", fields).c_str()); + ASSERT_EQ(utils::split_words(lines[11]).size(), 7); + delete_file(dump_file); +} + +TEST_F(DumpCustomTest, custom_run0) +{ + auto dump_file = "dump_custom_custom_run0.melt"; + auto fields = "id x y z i_flag1 d_flag2"; + + if (!verbose) ::testing::internal::CaptureStdout(); + command("fix prop all property/atom i_flag1 d_flag2"); + command("compute 1 all property/atom i_flag1 d_flag2"); + command(fmt::format("dump id all custom 1 {} {}", dump_file, fields)); + command("dump_modify id units yes"); + command("run 0"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + + ASSERT_FILE_EXISTS(dump_file); + auto lines = read_lines(dump_file); + ASSERT_EQ(lines.size(), 43); + ASSERT_STREQ(lines[6].c_str(), "ITEM: BOX BOUNDS pp pp pp"); + ASSERT_EQ(utils::split_words(lines[7]).size(), 2); + ASSERT_STREQ(lines[10].c_str(), fmt::format("ITEM: ATOMS {}", fields).c_str()); ASSERT_EQ(utils::split_words(lines[11]).size(), 6); delete_file(dump_file); } @@ -50,12 +143,13 @@ TEST_F(DumpCustomTest, binary_run1) auto text_file = "dump_custom_text_run1.melt"; auto binary_file = "dump_custom_binary_run1.melt.bin"; auto converted_file = fmt::format("{}.txt", binary_file); + auto fields = "id type proc x y z ix iy iz xs ys zs xu yu zu xsu ysu zsu vx vy vz fx fy fz"; if(!BINARY2TXT_BINARY) GTEST_SKIP(); if (!verbose) ::testing::internal::CaptureStdout(); - command(fmt::format("dump id0 all custom 1 {} id type x y vx fx", text_file)); - command(fmt::format("dump id1 all custom 1 {} id type x y vx fx", binary_file)); + command(fmt::format("dump id0 all custom 1 {} {}", text_file, fields)); + command(fmt::format("dump id1 all custom 1 {} {}", binary_file, fields)); command("dump_modify id0 units yes"); command("dump_modify id1 units yes"); command("run 1"); @@ -79,10 +173,12 @@ TEST_F(DumpCustomTest, binary_run1) TEST_F(DumpCustomTest, triclinic_run1) { auto dump_file = "dump_custom_tri_run1.melt"; + auto fields = "id type proc x y z ix iy iz xs ys zs xu yu zu xsu ysu zsu vx vy vz fx fy fz"; + if (!verbose) ::testing::internal::CaptureStdout(); command("change_box all triclinic"); - command(fmt::format("dump id all custom 1 {} id type x y vx fx", dump_file)); + command(fmt::format("dump id all custom 1 {} {}", dump_file, fields)); command("dump_modify id units yes"); command("run 1"); if (!verbose) ::testing::internal::GetCapturedStdout(); @@ -102,12 +198,14 @@ TEST_F(DumpCustomTest, binary_triclinic_run1) auto text_file = "dump_custom_tri_text_run1.melt"; auto binary_file = "dump_custom_tri_binary_run1.melt.bin"; auto converted_file = fmt::format("{}.txt", binary_file); + auto fields = "id type proc x y z xs ys zs xsu ysu zsu vx vy vz fx fy fz"; if(!BINARY2TXT_BINARY) GTEST_SKIP(); if (!verbose) ::testing::internal::CaptureStdout(); - command(fmt::format("dump id0 all custom 1 {} id type x y vx fx", text_file)); - command(fmt::format("dump id1 all custom 1 {} id type x y vx fx", binary_file)); + command("change_box all triclinic"); + command(fmt::format("dump id0 all custom 1 {} {}", text_file, fields)); + command(fmt::format("dump id1 all custom 1 {} {}", binary_file, fields)); command("dump_modify id0 units yes"); command("dump_modify id1 units yes"); command("run 1"); @@ -128,6 +226,29 @@ TEST_F(DumpCustomTest, binary_triclinic_run1) delete_file(converted_file); } +TEST_F(DumpCustomTest, with_variable_run1) +{ + auto dump_file = "dump_custom_with_variable_run1.melt"; + + if (!verbose) ::testing::internal::CaptureStdout(); + command("compute 1 all property/atom proc"); + command("variable p atom (c_1%10)+1"); + command(fmt::format("dump id all custom 1 {} id type x y z v_p", dump_file)); + command("dump_modify id units yes"); + command("run 1"); + if (!verbose) ::testing::internal::GetCapturedStdout(); + + + ASSERT_FILE_EXISTS(dump_file); + auto lines = read_lines(dump_file); + ASSERT_EQ(lines.size(), 84); + ASSERT_STREQ(lines[6].c_str(), "ITEM: BOX BOUNDS pp pp pp"); + ASSERT_EQ(utils::split_words(lines[7]).size(), 2); + ASSERT_STREQ(lines[10].c_str(), "ITEM: ATOMS id type x y z v_p"); + ASSERT_EQ(utils::split_words(lines[11]).size(), 6); + delete_file(dump_file); +} + int main(int argc, char **argv) { diff --git a/unittest/testing/systems/melt.h b/unittest/testing/systems/melt.h index 084e81cf74..9410b6ea77 100644 --- a/unittest/testing/systems/melt.h +++ b/unittest/testing/systems/melt.h @@ -20,6 +20,7 @@ protected: virtual void InitSystem() override { command("units lj"); command("atom_style atomic"); + command("atom_modify map yes"); command("lattice fcc 0.8442"); command("region box block 0 2 0 2 0 2");