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update existing tests. add new tests for reset image_flags

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This commit is contained in:
Axel Kohlmeyer
2022-11-18 00:31:24 -05:00
parent 0dd193d70d
commit 22c2cf5c3e
1 changed files with 158 additions and 38 deletions
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196
unittest/commands/test_reset_ids.cpp
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@ -17,6 +17,7 @@
#include "info.h"
#include "input.h"
#include "lammps.h"
#include "library.h"
#include "output.h"
#include "update.h"
#include "utils.h"
@ -36,11 +37,11 @@ namespace LAMMPS_NS {
#define STRINGIFY(val) XSTR(val)
#define XSTR(val) #val
class ResetIDsTest : public LAMMPSTest {
class ResetAtomIDsTest : public LAMMPSTest {
protected:
void SetUp() override
{
testbinary = "ResetIDsTest";
testbinary = "ResetAtomIDsTest";
LAMMPSTest::SetUp();
if (info->has_style("atom", "full")) {
BEGIN_HIDE_OUTPUT();
@ -51,7 +52,7 @@ protected:
}
};
TEST_F(ResetIDsTest, MolIDAll)
TEST_F(ResetAtomIDsTest, MolIDAll)
{
if (lmp->atom->natoms == 0) GTEST_SKIP();
@ -89,7 +90,7 @@ TEST_F(ResetIDsTest, 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 mol_ids all");
END_HIDE_OUTPUT();
ASSERT_EQ(molid[GETIDX(1)], 1);
@ -123,7 +124,7 @@ TEST_F(ResetIDsTest, MolIDAll)
ASSERT_EQ(molid[GETIDX(29)], 5);
}
TEST_F(ResetIDsTest, DeletePlusAtomID)
TEST_F(ResetAtomIDsTest, DeletePlusAtomID)
{
if (lmp->atom->natoms == 0) GTEST_SKIP();
@ -134,7 +135,7 @@ TEST_F(ResetIDsTest, 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 mol_ids all");
END_HIDE_OUTPUT();
ASSERT_EQ(lmp->atom->natoms, 23);
ASSERT_EQ(lmp->atom->map_tag_max, 26);
@ -193,7 +194,7 @@ TEST_F(ResetIDsTest, DeletePlusAtomID)
ASSERT_GE(GETIDX(26), 0);
BEGIN_HIDE_OUTPUT();
command("reset_atom_ids");
command("reset atom_ids");
END_HIDE_OUTPUT();
ASSERT_EQ(lmp->atom->map_tag_max, 23);
@ -201,7 +202,7 @@ TEST_F(ResetIDsTest, DeletePlusAtomID)
ASSERT_GE(GETIDX(i), 0);
}
TEST_F(ResetIDsTest, PartialOffset)
TEST_F(ResetAtomIDsTest, PartialOffset)
{
if (lmp->atom->natoms == 0) GTEST_SKIP();
@ -211,7 +212,7 @@ TEST_F(ResetIDsTest, 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 mol_ids allwater offset 4");
END_HIDE_OUTPUT();
ASSERT_EQ(lmp->atom->natoms, 29);
ASSERT_EQ(lmp->atom->map_tag_max, 29);
@ -247,7 +248,7 @@ TEST_F(ResetIDsTest, PartialOffset)
ASSERT_EQ(molid[GETIDX(29)], 8);
BEGIN_HIDE_OUTPUT();
command("reset_mol_ids nowater offset 0");
command("reset mol_ids nowater offset 0");
END_HIDE_OUTPUT();
ASSERT_EQ(molid[GETIDX(1)], 1);
@ -281,7 +282,7 @@ TEST_F(ResetIDsTest, PartialOffset)
ASSERT_EQ(molid[GETIDX(29)], 8);
}
TEST_F(ResetIDsTest, DeleteAdd)
TEST_F(ResetAtomIDsTest, DeleteAdd)
{
if (lmp->atom->natoms == 0) GTEST_SKIP();
@ -293,7 +294,7 @@ TEST_F(ResetIDsTest, 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 mol_ids allwater");
END_HIDE_OUTPUT();
ASSERT_EQ(lmp->atom->natoms, 23);
ASSERT_EQ(lmp->atom->map_tag_max, 26);
@ -352,7 +353,7 @@ TEST_F(ResetIDsTest, DeleteAdd)
ASSERT_GE(GETIDX(26), 0);
BEGIN_HIDE_OUTPUT();
command("reset_atom_ids sort yes");
command("reset atom_ids sort yes");
END_HIDE_OUTPUT();
ASSERT_EQ(lmp->atom->map_tag_max, 23);
@ -360,7 +361,7 @@ TEST_F(ResetIDsTest, DeleteAdd)
ASSERT_GE(GETIDX(i), 0);
BEGIN_HIDE_OUTPUT();
command("reset_mol_ids nowater offset 1");
command("reset mol_ids nowater offset 1");
END_HIDE_OUTPUT();
ASSERT_EQ(molid[GETIDX(1)], 2);
@ -392,7 +393,7 @@ TEST_F(ResetIDsTest, 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 mol_ids all single yes");
END_HIDE_OUTPUT();
ASSERT_EQ(lmp->atom->natoms, 27);
ASSERT_EQ(lmp->atom->map_tag_max, 27);
@ -406,7 +407,7 @@ TEST_F(ResetIDsTest, DeleteAdd)
ASSERT_EQ(molid[GETIDX(27)], 7);
BEGIN_HIDE_OUTPUT();
command("reset_mol_ids all single no");
command("reset mol_ids all single no");
END_HIDE_OUTPUT();
ASSERT_EQ(molid[GETIDX(21)], 3);
@ -418,7 +419,7 @@ TEST_F(ResetIDsTest, DeleteAdd)
ASSERT_EQ(molid[GETIDX(27)], 0);
BEGIN_HIDE_OUTPUT();
command("reset_mol_ids all compress no single yes");
command("reset mol_ids all compress no single yes");
END_HIDE_OUTPUT();
ASSERT_EQ(molid[GETIDX(21)], 21);
@ -430,7 +431,7 @@ TEST_F(ResetIDsTest, DeleteAdd)
ASSERT_EQ(molid[GETIDX(27)], 27);
}
TEST_F(ResetIDsTest, TopologyData)
TEST_F(ResetAtomIDsTest, TopologyData)
{
if (lmp->atom->natoms == 0) GTEST_SKIP();
@ -525,7 +526,7 @@ TEST_F(ResetIDsTest, TopologyData)
ASSERT_EQ(angle_atom3[GETIDX(24)][0], 26);
BEGIN_HIDE_OUTPUT();
command("reset_atom_ids sort yes");
command("reset atom_ids sort yes");
END_HIDE_OUTPUT();
num_bond = lmp->atom->num_bond;
@ -618,42 +619,53 @@ TEST_F(ResetIDsTest, TopologyData)
ASSERT_EQ(angle_atom3[GETIDX(22)][0], 23);
}
TEST_F(ResetIDsTest, DeathTests)
TEST_F(ResetAtomIDsTest, DeathTests)
{
if (lmp->atom->natoms == 0) GTEST_SKIP();
TEST_FAILURE(".*ERROR: Illegal reset_mol_ids command.*", command("reset_mol_ids"););
TEST_FAILURE(".*ERROR: Illegal reset_mol_ids command.*",
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 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 on proc 0: Expected integer.*",
command("reset_mol_ids all compress yes single no offset xxx"););
TEST_FAILURE(".*ERROR: Illegal reset_mol_ids command.*", command("reset_mol_ids all offset"););
TEST_FAILURE(".*ERROR: Illegal reset_mol_ids command.*",
command("reset_mol_ids all compress"););
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"););
TEST_FAILURE(".*ERROR: Expected boolean parameter instead of 'xxx'.*",
command("reset_mol_ids all compress xxx"););
TEST_FAILURE(".*ERROR: Illegal reset_mol_ids command.*", command("reset_mol_ids all single"););
command("reset mol_ids all compress xxx"););
TEST_FAILURE(".*ERROR: Illegal reset mol_ids single command: missing argument.*",
command("reset mol_ids all single"););
TEST_FAILURE(".*ERROR: Expected boolean parameter instead of 'xxx'.*",
command("reset_mol_ids all single xxx"););
command("reset mol_ids 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"););
}
class ResetMolIDsTest : public LAMMPSTest {
protected:
void SetUp() override
{
testbinary = "ResetIDsTest";
testbinary = "ResetAtomIDsTest";
LAMMPSTest::SetUp();
}
};
TEST_F(ResetMolIDsTest, FailBeforeBox)
{
TEST_FAILURE(".*ERROR: Reset_mol_ids command before simulation box is.*",
command("reset_mol_ids all"););
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_F(ResetMolIDsTest, FailMissingId)
@ -663,7 +675,9 @@ TEST_F(ResetMolIDsTest, FailMissingId)
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 mol_ids unless.*", command("reset mol_ids all"););
TEST_FAILURE(".*ERROR: Cannot use reset image_flags unless.*",
command("reset image_flags all"););
}
TEST_F(ResetMolIDsTest, FailOnlyMolecular)
@ -673,8 +687,114 @@ TEST_F(ResetMolIDsTest, FailOnlyMolecular)
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 mol_ids.*", command("reset mol_ids all"););
}
class ResetImageFlagsTest : public LAMMPSTest {
protected:
void SetUp() override
{
testbinary = "ResetAtomIDsTest";
LAMMPSTest::SetUp();
if (info->has_style("atom", "full")) {
BEGIN_HIDE_OUTPUT();
command("variable input_dir index \"" STRINGIFY(TEST_INPUT_FOLDER) "\"");
command("include \"${input_dir}/in.fourmol\"");
command("create_atoms 1 single 1.0 1.0 1.0");
command("create_atoms 1 single 2.0 1.0 1.0");
command("create_atoms 1 single 1.0 2.0 1.0");
command("set atom 1*7 image 1 1 -1");
command("set atom 8*9 image 2 -1 0");
command("set atom 8*9 image 2 -1 0");
command("set atom 10 image 2 0 0");
command("set atom 11*12 image 2 0 -1");
command("set atom 13*15 image 1 0 0");
command("set atom 16*17 image 0 1 1");
command("set atom 18*19 image 0 1 0");
command("set atom 20 image 0 2 0");
command("set atom 21*23 image 20 -1 0");
command("set atom 27*28 image 1 0 0");
command("set atom 29 image 1 2 0");
command("set atom 31 image -2 0 1");
command("set atom 32 image 0 20 0");
END_HIDE_OUTPUT();
}
}
};
TEST_F(ResetImageFlagsTest, ResetImageFlags)
{
if (lmp->atom->natoms == 0) GTEST_SKIP();
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));
EXPECT_EQ(lmp->atom->image[GETIDX(3)], lammps_encode_image_flags(1, 1, -1));
EXPECT_EQ(lmp->atom->image[GETIDX(4)], lammps_encode_image_flags(1, 1, -1));
EXPECT_EQ(lmp->atom->image[GETIDX(5)], lammps_encode_image_flags(1, 1, -1));
EXPECT_EQ(lmp->atom->image[GETIDX(6)], lammps_encode_image_flags(1, 1, -1));
EXPECT_EQ(lmp->atom->image[GETIDX(7)], lammps_encode_image_flags(1, 1, -1));
EXPECT_EQ(lmp->atom->image[GETIDX(8)], lammps_encode_image_flags(2, -1, 0));
EXPECT_EQ(lmp->atom->image[GETIDX(9)], lammps_encode_image_flags(2, -1, 0));
EXPECT_EQ(lmp->atom->image[GETIDX(10)], lammps_encode_image_flags(2, 0, 0));
EXPECT_EQ(lmp->atom->image[GETIDX(11)], lammps_encode_image_flags(2, 0, -1));
EXPECT_EQ(lmp->atom->image[GETIDX(12)], lammps_encode_image_flags(2, 0, -1));
EXPECT_EQ(lmp->atom->image[GETIDX(13)], lammps_encode_image_flags(1, 0, 0));
EXPECT_EQ(lmp->atom->image[GETIDX(14)], lammps_encode_image_flags(1, 0, 0));
EXPECT_EQ(lmp->atom->image[GETIDX(15)], lammps_encode_image_flags(1, 0, 0));
EXPECT_EQ(lmp->atom->image[GETIDX(16)], lammps_encode_image_flags(0, 1, 1));
EXPECT_EQ(lmp->atom->image[GETIDX(17)], lammps_encode_image_flags(0, 1, 1));
EXPECT_EQ(lmp->atom->image[GETIDX(18)], lammps_encode_image_flags(0, 1, 0));
EXPECT_EQ(lmp->atom->image[GETIDX(19)], lammps_encode_image_flags(0, 1, 0));
EXPECT_EQ(lmp->atom->image[GETIDX(20)], lammps_encode_image_flags(0, 2, 0));
EXPECT_EQ(lmp->atom->image[GETIDX(21)], lammps_encode_image_flags(20, -1, 0));
EXPECT_EQ(lmp->atom->image[GETIDX(22)], lammps_encode_image_flags(20, -1, 0));
EXPECT_EQ(lmp->atom->image[GETIDX(23)], lammps_encode_image_flags(20, -1, 0));
EXPECT_EQ(lmp->atom->image[GETIDX(24)], lammps_encode_image_flags(0, 0, 0));
EXPECT_EQ(lmp->atom->image[GETIDX(25)], lammps_encode_image_flags(0, 0, 0));
EXPECT_EQ(lmp->atom->image[GETIDX(26)], lammps_encode_image_flags(0, 0, 0));
EXPECT_EQ(lmp->atom->image[GETIDX(27)], lammps_encode_image_flags(1, 0, 0));
EXPECT_EQ(lmp->atom->image[GETIDX(28)], lammps_encode_image_flags(1, 0, 0));
EXPECT_EQ(lmp->atom->image[GETIDX(29)], lammps_encode_image_flags(1, 2, 0));
EXPECT_EQ(lmp->atom->image[GETIDX(30)], lammps_encode_image_flags(0, 0, 0));
EXPECT_EQ(lmp->atom->image[GETIDX(31)], lammps_encode_image_flags(-2, 0, 1));
EXPECT_EQ(lmp->atom->image[GETIDX(32)], lammps_encode_image_flags(0, 20, 0));
BEGIN_HIDE_OUTPUT();
command("reset image_flags all");
END_HIDE_OUTPUT();
EXPECT_EQ(lmp->atom->image[GETIDX(1)], lammps_encode_image_flags(0, 1, -1));
EXPECT_EQ(lmp->atom->image[GETIDX(2)], lammps_encode_image_flags(0, 1, -1));
EXPECT_EQ(lmp->atom->image[GETIDX(3)], lammps_encode_image_flags(0, 1, -1));
EXPECT_EQ(lmp->atom->image[GETIDX(4)], lammps_encode_image_flags(0, 1, -1));
EXPECT_EQ(lmp->atom->image[GETIDX(5)], lammps_encode_image_flags(0, 1, -1));
EXPECT_EQ(lmp->atom->image[GETIDX(6)], lammps_encode_image_flags(0, 1, -1));
EXPECT_EQ(lmp->atom->image[GETIDX(7)], lammps_encode_image_flags(0, 1, -1));
EXPECT_EQ(lmp->atom->image[GETIDX(8)], lammps_encode_image_flags(1, -1, 0));
EXPECT_EQ(lmp->atom->image[GETIDX(9)], lammps_encode_image_flags(1, -1, 0));
EXPECT_EQ(lmp->atom->image[GETIDX(10)], lammps_encode_image_flags(1, 0, 0));
EXPECT_EQ(lmp->atom->image[GETIDX(11)], lammps_encode_image_flags(1, 0, -1));
EXPECT_EQ(lmp->atom->image[GETIDX(12)], lammps_encode_image_flags(1, 0, -1));
EXPECT_EQ(lmp->atom->image[GETIDX(13)], lammps_encode_image_flags(0, 0, 0));
EXPECT_EQ(lmp->atom->image[GETIDX(14)], lammps_encode_image_flags(0, 0, 0));
EXPECT_EQ(lmp->atom->image[GETIDX(15)], lammps_encode_image_flags(0, 0, 0));
EXPECT_EQ(lmp->atom->image[GETIDX(16)], lammps_encode_image_flags(-1, 1, 1));
EXPECT_EQ(lmp->atom->image[GETIDX(17)], lammps_encode_image_flags(-1, 1, 1));
EXPECT_EQ(lmp->atom->image[GETIDX(18)], lammps_encode_image_flags(0, 0, 0));
EXPECT_EQ(lmp->atom->image[GETIDX(19)], lammps_encode_image_flags(0, 0, 0));
EXPECT_EQ(lmp->atom->image[GETIDX(20)], lammps_encode_image_flags(0, 1, 0));
EXPECT_EQ(lmp->atom->image[GETIDX(21)], lammps_encode_image_flags(0, 0, 0));
EXPECT_EQ(lmp->atom->image[GETIDX(22)], lammps_encode_image_flags(0, 0, 0));
EXPECT_EQ(lmp->atom->image[GETIDX(23)], lammps_encode_image_flags(0, 0, 0));
EXPECT_EQ(lmp->atom->image[GETIDX(24)], lammps_encode_image_flags(0, 0, 0));
EXPECT_EQ(lmp->atom->image[GETIDX(25)], lammps_encode_image_flags(0, 0, 0));
EXPECT_EQ(lmp->atom->image[GETIDX(26)], lammps_encode_image_flags(0, 0, 0));
EXPECT_EQ(lmp->atom->image[GETIDX(27)], lammps_encode_image_flags(0, -1, 0));
EXPECT_EQ(lmp->atom->image[GETIDX(28)], lammps_encode_image_flags(0, -1, 0));
EXPECT_EQ(lmp->atom->image[GETIDX(29)], lammps_encode_image_flags(0, 1, 0));
EXPECT_EQ(lmp->atom->image[GETIDX(30)], lammps_encode_image_flags(0, 0, 0));
EXPECT_EQ(lmp->atom->image[GETIDX(30)], lammps_encode_image_flags(0, 0, 0));
EXPECT_EQ(lmp->atom->image[GETIDX(31)], lammps_encode_image_flags(0, 0, 0));
EXPECT_EQ(lmp->atom->image[GETIDX(32)], lammps_encode_image_flags(0, 0, 0));
}
} // namespace LAMMPS_NS
int main(int argc, char **argv)