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rename reset metacommands to use reset_atoms

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This commit is contained in:
Axel Kohlmeyer
2022-11-21 17:20:29 -05:00
parent 1cb927294f
commit 2b9d5c6c9a
13 changed files with 138 additions and 144 deletions
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8
unittest/commands/CMakeLists.txt
View File

@ -53,10 +53,10 @@ endif()
target_link_libraries(test_kim_commands PRIVATE lammps GTest::GMock)
add_test(NAME KimCommands COMMAND test_kim_commands)
add_executable(test_reset_ids test_reset_ids.cpp)
target_compile_definitions(test_reset_ids PRIVATE -DTEST_INPUT_FOLDER=${CMAKE_CURRENT_SOURCE_DIR})
target_link_libraries(test_reset_ids PRIVATE lammps GTest::GMock)
add_test(NAME ResetIDs COMMAND test_reset_ids)
add_executable(test_reset_atoms test_reset_atoms.cpp)
target_compile_definitions(test_reset_atoms PRIVATE -DTEST_INPUT_FOLDER=${CMAKE_CURRENT_SOURCE_DIR})
target_link_libraries(test_reset_atoms PRIVATE lammps GTest::GMock)
add_test(NAME ResetAtoms COMMAND test_reset_atoms)
if(PKG_MOLECULE)
add_executable(test_compute_global test_compute_global.cpp)

119
unittest/commands/test_reset_ids.cpp → unittest/commands/test_reset_atoms.cpp
View File

@ -37,11 +37,11 @@ namespace LAMMPS_NS {
#define STRINGIFY(val) XSTR(val)
#define XSTR(val) #val
class ResetAtomIDsTest : public LAMMPSTest {
class ResetAtomsIDTest : public LAMMPSTest {
protected:
void SetUp() override
{
testbinary = "ResetAtomIDsTest";
testbinary = "ResetAtomsIDTest";
LAMMPSTest::SetUp();
if (info->has_style("atom", "full")) {
BEGIN_HIDE_OUTPUT();
@ -52,7 +52,7 @@ protected:
}
};
TEST_F(ResetAtomIDsTest, MolIDAll)
TEST_F(ResetAtomsIDTest, MolIDAll)
{
if (lmp->atom->natoms == 0) GTEST_SKIP();
@ -90,7 +90,7 @@ TEST_F(ResetAtomIDsTest, MolIDAll)
// the original data file has two different molecule IDs
// for two residues of the same molecule/fragment.
BEGIN_HIDE_OUTPUT();
command("reset mol_ids all");
command("reset_atoms mol all");
END_HIDE_OUTPUT();
ASSERT_EQ(molid[GETIDX(1)], 1);
@ -124,7 +124,7 @@ TEST_F(ResetAtomIDsTest, MolIDAll)
ASSERT_EQ(molid[GETIDX(29)], 5);
}
TEST_F(ResetAtomIDsTest, DeletePlusAtomID)
TEST_F(ResetAtomsIDTest, DeletePlusAtomID)
{
if (lmp->atom->natoms == 0) GTEST_SKIP();
@ -135,7 +135,7 @@ TEST_F(ResetAtomIDsTest, DeletePlusAtomID)
command("group allwater molecule 3:6");
command("group twowater molecule 4:6:2");
command("delete_atoms group twowater compress no bond yes");
command("reset mol_ids all");
command("reset_atoms mol all");
END_HIDE_OUTPUT();
ASSERT_EQ(lmp->atom->natoms, 23);
ASSERT_EQ(lmp->atom->map_tag_max, 26);
@ -194,7 +194,7 @@ TEST_F(ResetAtomIDsTest, DeletePlusAtomID)
ASSERT_GE(GETIDX(26), 0);
BEGIN_HIDE_OUTPUT();
command("reset atom_ids");
command("reset_atoms id");
END_HIDE_OUTPUT();
ASSERT_EQ(lmp->atom->map_tag_max, 23);
@ -202,7 +202,7 @@ TEST_F(ResetAtomIDsTest, DeletePlusAtomID)
ASSERT_GE(GETIDX(i), 0);
}
TEST_F(ResetAtomIDsTest, PartialOffset)
TEST_F(ResetAtomsIDTest, PartialOffset)
{
if (lmp->atom->natoms == 0) GTEST_SKIP();
@ -212,7 +212,7 @@ TEST_F(ResetAtomIDsTest, PartialOffset)
BEGIN_HIDE_OUTPUT();
command("group allwater molecule 3:6");
command("group nowater subtract all allwater");
command("reset mol_ids allwater offset 4");
command("reset_atoms mol allwater offset 4");
END_HIDE_OUTPUT();
ASSERT_EQ(lmp->atom->natoms, 29);
ASSERT_EQ(lmp->atom->map_tag_max, 29);
@ -248,7 +248,7 @@ TEST_F(ResetAtomIDsTest, PartialOffset)
ASSERT_EQ(molid[GETIDX(29)], 8);
BEGIN_HIDE_OUTPUT();
command("reset mol_ids nowater offset 0");
command("reset_atoms mol nowater offset 0");
END_HIDE_OUTPUT();
ASSERT_EQ(molid[GETIDX(1)], 1);
@ -282,7 +282,7 @@ TEST_F(ResetAtomIDsTest, PartialOffset)
ASSERT_EQ(molid[GETIDX(29)], 8);
}
TEST_F(ResetAtomIDsTest, DeleteAdd)
TEST_F(ResetAtomsIDTest, DeleteAdd)
{
if (lmp->atom->natoms == 0) GTEST_SKIP();
@ -294,7 +294,7 @@ TEST_F(ResetAtomIDsTest, DeleteAdd)
command("group twowater molecule 4:6:2");
command("group nowater subtract all allwater");
command("delete_atoms group twowater compress no bond yes mol yes");
command("reset mol_ids allwater");
command("reset_atoms mol allwater");
END_HIDE_OUTPUT();
ASSERT_EQ(lmp->atom->natoms, 23);
ASSERT_EQ(lmp->atom->map_tag_max, 26);
@ -353,7 +353,7 @@ TEST_F(ResetAtomIDsTest, DeleteAdd)
ASSERT_GE(GETIDX(26), 0);
BEGIN_HIDE_OUTPUT();
command("reset atom_ids sort yes");
command("reset_atoms id sort yes");
END_HIDE_OUTPUT();
ASSERT_EQ(lmp->atom->map_tag_max, 23);
@ -361,7 +361,7 @@ TEST_F(ResetAtomIDsTest, DeleteAdd)
ASSERT_GE(GETIDX(i), 0);
BEGIN_HIDE_OUTPUT();
command("reset mol_ids nowater offset 1");
command("reset_atoms mol nowater offset 1");
END_HIDE_OUTPUT();
ASSERT_EQ(molid[GETIDX(1)], 2);
@ -393,7 +393,7 @@ TEST_F(ResetAtomIDsTest, DeleteAdd)
command("create_atoms 2 single 1.0 0.0 0.0");
command("create_atoms 3 single 2.0 0.0 0.0");
command("create_atoms 4 single 3.0 0.0 0.0");
command("reset mol_ids all single yes");
command("reset_atoms mol all single yes");
END_HIDE_OUTPUT();
ASSERT_EQ(lmp->atom->natoms, 27);
ASSERT_EQ(lmp->atom->map_tag_max, 27);
@ -407,7 +407,7 @@ TEST_F(ResetAtomIDsTest, DeleteAdd)
ASSERT_EQ(molid[GETIDX(27)], 7);
BEGIN_HIDE_OUTPUT();
command("reset mol_ids all single no");
command("reset_atoms mol all single no");
END_HIDE_OUTPUT();
ASSERT_EQ(molid[GETIDX(21)], 3);
@ -419,7 +419,7 @@ TEST_F(ResetAtomIDsTest, DeleteAdd)
ASSERT_EQ(molid[GETIDX(27)], 0);
BEGIN_HIDE_OUTPUT();
command("reset mol_ids all compress no single yes");
command("reset_atoms mol all compress no single yes");
END_HIDE_OUTPUT();
ASSERT_EQ(molid[GETIDX(21)], 21);
@ -431,7 +431,7 @@ TEST_F(ResetAtomIDsTest, DeleteAdd)
ASSERT_EQ(molid[GETIDX(27)], 27);
}
TEST_F(ResetAtomIDsTest, TopologyData)
TEST_F(ResetAtomsIDTest, TopologyData)
{
if (lmp->atom->natoms == 0) GTEST_SKIP();
@ -526,7 +526,7 @@ TEST_F(ResetAtomIDsTest, TopologyData)
ASSERT_EQ(angle_atom3[GETIDX(24)][0], 26);
BEGIN_HIDE_OUTPUT();
command("reset atom_ids sort yes");
command("reset_atoms id sort yes");
END_HIDE_OUTPUT();
num_bond = lmp->atom->num_bond;
@ -619,82 +619,85 @@ TEST_F(ResetAtomIDsTest, TopologyData)
ASSERT_EQ(angle_atom3[GETIDX(22)][0], 23);
}
TEST_F(ResetAtomIDsTest, DeathTests)
TEST_F(ResetAtomsIDTest, DeathTests)
{
if (lmp->atom->natoms == 0) GTEST_SKIP();
TEST_FAILURE(".*ERROR: Illegal reset mol_ids command.*", command("reset mol_ids"););
TEST_FAILURE(".*ERROR: Unknown reset mol_ids keyword: 1.*",
command("reset mol_ids all offset 1 1"););
TEST_FAILURE(".*ERROR: Illegal reset mol_ids command.*",
command("reset mol_ids all offset -2"););
TEST_FAILURE(".*ERROR on proc 0: Expected integer.*", command("reset mol_ids all offset xxx"););
TEST_FAILURE(".*ERROR: Illegal reset_atoms mol command.*", command("reset_atoms mol"););
TEST_FAILURE(".*ERROR: Unknown reset_atoms mol keyword: 1.*",
command("reset_atoms mol all offset 1 1"););
TEST_FAILURE(".*ERROR: Illegal reset_atoms mol offset: -2.*",
command("reset_atoms mol all offset -2"););
TEST_FAILURE(".*ERROR on proc 0: Expected integer.*",
command("reset mol_ids all compress yes single no offset xxx"););
TEST_FAILURE(".*ERROR: Illegal reset mol_ids offset command: missing argument.*",
command("reset mol_ids all offset"););
TEST_FAILURE(".*ERROR: Illegal reset mol_ids compress command: missing argument.*",
command("reset mol_ids all compress"););
command("reset_atoms mol all offset xxx"););
TEST_FAILURE(".*ERROR on proc 0: Expected integer.*",
command("reset_atoms mol all compress yes single no offset xxx"););
TEST_FAILURE(".*ERROR: Illegal reset_atoms mol offset command: missing argument.*",
command("reset_atoms mol all offset"););
TEST_FAILURE(".*ERROR: Illegal reset_atoms mol compress command: missing argument.*",
command("reset_atoms mol all compress"););
TEST_FAILURE(".*ERROR: Expected boolean parameter instead of 'xxx'.*",
command("reset mol_ids all compress xxx"););
TEST_FAILURE(".*ERROR: Illegal reset mol_ids single command: missing argument.*",
command("reset mol_ids all single"););
command("reset_atoms mol all compress xxx"););
TEST_FAILURE(".*ERROR: Illegal reset_atoms mol single command: missing argument.*",
command("reset_atoms mol all single"););
TEST_FAILURE(".*ERROR: Expected boolean parameter instead of 'xxx'.*",
command("reset mol_ids all single xxx"););
command("reset_atoms mol all single xxx"););
TEST_FAILURE(".*ERROR: Illegal reset image_flags command: missing argument.*",
command("reset image_flags"););
TEST_FAILURE(".*ERROR: Unknown reset image_flags keyword: xxx.*",
command("reset image_flags all xxx"););
TEST_FAILURE(".*ERROR: Could not find reset image_flags group xxx.*",
command("reset image_flags xxx"););
TEST_FAILURE(".*ERROR: Illegal reset_atoms image command: missing argument.*",
command("reset_atoms image"););
TEST_FAILURE(".*ERROR: Unknown reset_atoms image keyword: xxx.*",
command("reset_atoms image all xxx"););
TEST_FAILURE(".*ERROR: Could not find reset_atoms image group xxx.*",
command("reset_atoms image xxx"););
}
class ResetMolIDsTest : public LAMMPSTest {
class ResetAtomsMolTest : public LAMMPSTest {
protected:
void SetUp() override
{
testbinary = "ResetAtomIDsTest";
testbinary = "ResetAtomsMolTest";
LAMMPSTest::SetUp();
}
};
TEST_F(ResetMolIDsTest, FailBeforeBox)
TEST_F(ResetAtomsMolTest, FailBeforeBox)
{
TEST_FAILURE(".*ERROR: Reset mol_ids command before simulation box is.*",
command("reset mol_ids all"););
TEST_FAILURE(".*ERROR: Reset image_flags command before simulation box is.*",
command("reset image_flags all"););
TEST_FAILURE(".*ERROR: Reset_atoms id command before simulation box is.*",
command("reset_atoms id"););
TEST_FAILURE(".*ERROR: Reset_atoms mol command before simulation box is.*",
command("reset_atoms mol all"););
TEST_FAILURE(".*ERROR: Reset_atoms image command before simulation box is.*",
command("reset_atoms image all"););
}
TEST_F(ResetMolIDsTest, FailMissingId)
TEST_F(ResetAtomsMolTest, FailMissingId)
{
BEGIN_HIDE_OUTPUT();
command("atom_modify id no");
command("region box block 0 1 0 1 0 1");
command("create_box 1 box");
END_HIDE_OUTPUT();
TEST_FAILURE(".*ERROR: Cannot use reset mol_ids unless.*", command("reset mol_ids all"););
TEST_FAILURE(".*ERROR: Cannot use reset image_flags unless.*",
command("reset image_flags all"););
TEST_FAILURE(".*ERROR: Cannot use reset_atoms mol unless.*", command("reset_atoms mol all"););
TEST_FAILURE(".*ERROR: Cannot use reset_atoms image unless.*",
command("reset_atoms image all"););
}
TEST_F(ResetMolIDsTest, FailOnlyMolecular)
TEST_F(ResetAtomsMolTest, FailOnlyMolecular)
{
BEGIN_HIDE_OUTPUT();
command("clear");
command("region box block 0 1 0 1 0 1");
command("create_box 1 box");
END_HIDE_OUTPUT();
TEST_FAILURE(".*ERROR: Can only use reset mol_ids.*", command("reset mol_ids all"););
TEST_FAILURE(".*ERROR: Can only use reset_atoms mol.*", command("reset_atoms mol all"););
}
class ResetImageFlagsTest : public LAMMPSTest {
class ResetAtomsImageTest : public LAMMPSTest {
protected:
void SetUp() override
{
testbinary = "ResetAtomIDsTest";
testbinary = "ResetAtomsImageTest";
LAMMPSTest::SetUp();
if (info->has_style("atom", "full")) {
BEGIN_HIDE_OUTPUT();
@ -722,7 +725,7 @@ protected:
}
};
TEST_F(ResetImageFlagsTest, ResetImageFlags)
TEST_F(ResetAtomsImageTest, ResetAtomsImage)
{
if (lmp->atom->natoms == 0) GTEST_SKIP();
EXPECT_EQ(lmp->atom->image[GETIDX(1)], lammps_encode_image_flags(1, 1, -1));
@ -759,7 +762,7 @@ TEST_F(ResetImageFlagsTest, ResetImageFlags)
EXPECT_EQ(lmp->atom->image[GETIDX(32)], lammps_encode_image_flags(0, 20, 0));
BEGIN_HIDE_OUTPUT();
command("group subset id 5:32");
command("reset image_flags subset");
command("reset_atoms image subset");
END_HIDE_OUTPUT();
EXPECT_EQ(lmp->atom->image[GETIDX(1)], lammps_encode_image_flags(1, 1, -1));
EXPECT_EQ(lmp->atom->image[GETIDX(2)], lammps_encode_image_flags(1, 1, -1));