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simplify and apply clang-format

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This commit is contained in:
Axel Kohlmeyer
2021-03-24 11:24:55 -04:00
parent b6a030532d
commit 487c55edf0
21 changed files with 983 additions and 1016 deletions
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132
unittest/commands/test_reset_ids.cpp
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@ -85,6 +85,8 @@ protected:
delete lmp;
if (!verbose) ::testing::internal::GetCapturedStdout();
}
void command(const std::string &cmd) { lmp->input->one(cmd); }
};
TEST_F(ResetIDsTest, MolIDAll)
@ -125,7 +127,7 @@ TEST_F(ResetIDsTest, MolIDAll)
// the original data file has two different molecule IDs
// for two residues of the same molecule/fragment.
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("reset_mol_ids all");
command("reset_mol_ids all");
if (!verbose) ::testing::internal::GetCapturedStdout();
ASSERT_EQ(molid[GETIDX(1)], 1);
@ -167,10 +169,10 @@ TEST_F(ResetIDsTest, DeletePlusAtomID)
// delete two water molecules
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("group allwater molecule 3:6");
lmp->input->one("group twowater molecule 4:6:2");
lmp->input->one("delete_atoms group twowater compress no bond yes");
lmp->input->one("reset_mol_ids all");
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");
if (!verbose) ::testing::internal::GetCapturedStdout();
ASSERT_EQ(lmp->atom->natoms, 23);
ASSERT_EQ(lmp->atom->map_tag_max, 26);
@ -229,7 +231,7 @@ TEST_F(ResetIDsTest, DeletePlusAtomID)
ASSERT_GE(GETIDX(26), 0);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("reset_atom_ids");
command("reset_atom_ids");
if (!verbose) ::testing::internal::GetCapturedStdout();
ASSERT_EQ(lmp->atom->map_tag_max, 23);
@ -245,9 +247,9 @@ TEST_F(ResetIDsTest, PartialOffset)
// delete two water molecules
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("group allwater molecule 3:6");
lmp->input->one("group nowater subtract all allwater");
lmp->input->one("reset_mol_ids allwater offset 4");
command("group allwater molecule 3:6");
command("group nowater subtract all allwater");
command("reset_mol_ids allwater offset 4");
if (!verbose) ::testing::internal::GetCapturedStdout();
ASSERT_EQ(lmp->atom->natoms, 29);
ASSERT_EQ(lmp->atom->map_tag_max, 29);
@ -283,7 +285,7 @@ TEST_F(ResetIDsTest, PartialOffset)
ASSERT_EQ(molid[GETIDX(29)], 8);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("reset_mol_ids nowater offset 0");
command("reset_mol_ids nowater offset 0");
if (!verbose) ::testing::internal::GetCapturedStdout();
ASSERT_EQ(molid[GETIDX(1)], 1);
@ -325,11 +327,11 @@ TEST_F(ResetIDsTest, DeleteAdd)
// delete two water molecules
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("group allwater molecule 3:6");
lmp->input->one("group twowater molecule 4:6:2");
lmp->input->one("group nowater subtract all allwater");
lmp->input->one("delete_atoms group twowater compress no bond yes mol yes");
lmp->input->one("reset_mol_ids allwater");
command("group allwater molecule 3:6");
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");
if (!verbose) ::testing::internal::GetCapturedStdout();
ASSERT_EQ(lmp->atom->natoms, 23);
ASSERT_EQ(lmp->atom->map_tag_max, 26);
@ -388,7 +390,7 @@ TEST_F(ResetIDsTest, DeleteAdd)
ASSERT_GE(GETIDX(26), 0);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("reset_atom_ids sort yes");
command("reset_atom_ids sort yes");
if (!verbose) ::testing::internal::GetCapturedStdout();
ASSERT_EQ(lmp->atom->map_tag_max, 23);
@ -396,7 +398,7 @@ TEST_F(ResetIDsTest, DeleteAdd)
ASSERT_GE(GETIDX(i), 0);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("reset_mol_ids nowater offset 1");
command("reset_mol_ids nowater offset 1");
if (!verbose) ::testing::internal::GetCapturedStdout();
ASSERT_EQ(molid[GETIDX(1)], 2);
@ -424,11 +426,11 @@ TEST_F(ResetIDsTest, DeleteAdd)
ASSERT_EQ(molid[GETIDX(23)], 4);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("create_atoms 1 single 0.0 0.0 0.0");
lmp->input->one("create_atoms 2 single 1.0 0.0 0.0");
lmp->input->one("create_atoms 3 single 2.0 0.0 0.0");
lmp->input->one("create_atoms 4 single 3.0 0.0 0.0");
lmp->input->one("reset_mol_ids all single yes");
command("create_atoms 1 single 0.0 0.0 0.0");
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");
if (!verbose) ::testing::internal::GetCapturedStdout();
ASSERT_EQ(lmp->atom->natoms, 27);
ASSERT_EQ(lmp->atom->map_tag_max, 27);
@ -442,7 +444,7 @@ TEST_F(ResetIDsTest, DeleteAdd)
ASSERT_EQ(molid[GETIDX(27)], 7);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("reset_mol_ids all single no");
command("reset_mol_ids all single no");
if (!verbose) ::testing::internal::GetCapturedStdout();
ASSERT_EQ(molid[GETIDX(21)], 3);
@ -454,7 +456,7 @@ TEST_F(ResetIDsTest, DeleteAdd)
ASSERT_EQ(molid[GETIDX(27)], 0);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("reset_mol_ids all compress no single yes");
command("reset_mol_ids all compress no single yes");
if (!verbose) ::testing::internal::GetCapturedStdout();
ASSERT_EQ(molid[GETIDX(21)], 21);
@ -472,20 +474,20 @@ TEST_F(ResetIDsTest, TopologyData)
// delete two water molecules
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("group allwater molecule 3:6");
lmp->input->one("group twowater molecule 4:6:2");
lmp->input->one("group nowater subtract all allwater");
lmp->input->one("delete_atoms group twowater compress no bond yes mol yes");
command("group allwater molecule 3:6");
command("group twowater molecule 4:6:2");
command("group nowater subtract all allwater");
command("delete_atoms group twowater compress no bond yes mol yes");
if (!verbose) ::testing::internal::GetCapturedStdout();
ASSERT_EQ(lmp->atom->natoms, 23);
ASSERT_EQ(lmp->atom->map_tag_max, 26);
auto num_bond = lmp->atom->num_bond;
auto num_angle = lmp->atom->num_angle;
auto bond_atom = lmp->atom->bond_atom;
auto angle_atom1 = lmp->atom->angle_atom1;
auto angle_atom2 = lmp->atom->angle_atom2;
auto angle_atom3 = lmp->atom->angle_atom3;
auto num_bond = lmp->atom->num_bond;
auto num_angle = lmp->atom->num_angle;
auto bond_atom = lmp->atom->bond_atom;
auto angle_atom1 = lmp->atom->angle_atom1;
auto angle_atom2 = lmp->atom->angle_atom2;
auto angle_atom3 = lmp->atom->angle_atom3;
ASSERT_EQ(num_bond[GETIDX(1)], 2);
ASSERT_EQ(bond_atom[GETIDX(1)][0], 2);
ASSERT_EQ(bond_atom[GETIDX(1)][1], 3);
@ -561,15 +563,15 @@ TEST_F(ResetIDsTest, TopologyData)
ASSERT_EQ(angle_atom3[GETIDX(24)][0], 26);
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("reset_atom_ids sort yes");
command("reset_atom_ids sort yes");
if (!verbose) ::testing::internal::GetCapturedStdout();
num_bond = lmp->atom->num_bond;
num_angle = lmp->atom->num_angle;
bond_atom = lmp->atom->bond_atom;
angle_atom1 = lmp->atom->angle_atom1;
angle_atom2 = lmp->atom->angle_atom2;
angle_atom3 = lmp->atom->angle_atom3;
num_bond = lmp->atom->num_bond;
num_angle = lmp->atom->num_angle;
bond_atom = lmp->atom->bond_atom;
angle_atom1 = lmp->atom->angle_atom1;
angle_atom2 = lmp->atom->angle_atom2;
angle_atom3 = lmp->atom->angle_atom3;
ASSERT_EQ(num_bond[GETIDX(1)], 2);
ASSERT_EQ(bond_atom[GETIDX(1)][0], 3);
ASSERT_EQ(bond_atom[GETIDX(1)][1], 2);
@ -658,26 +660,23 @@ TEST_F(ResetIDsTest, DeathTests)
{
if (lmp->atom->natoms == 0) GTEST_SKIP();
TEST_FAILURE(".*ERROR: Illegal reset_mol_ids command.*", lmp->input->one("reset_mol_ids"););
TEST_FAILURE(".*ERROR: Illegal reset_mol_ids command.*", command("reset_mol_ids"););
TEST_FAILURE(".*ERROR: Illegal reset_mol_ids command.*",
lmp->input->one("reset_mol_ids all offset 1 1"););
command("reset_mol_ids all offset 1 1"););
TEST_FAILURE(".*ERROR: Illegal reset_mol_ids command.*",
lmp->input->one("reset_mol_ids all offset -2"););
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.*",
lmp->input->one("reset_mol_ids all offset xxx"););
TEST_FAILURE(".*ERROR on proc 0: Expected integer.*",
lmp->input->one("reset_mol_ids all compress yes single no offset xxx"););
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.*",
lmp->input->one("reset_mol_ids all offset"););
TEST_FAILURE(".*ERROR: Illegal reset_mol_ids command.*",
lmp->input->one("reset_mol_ids all compress"););
command("reset_mol_ids all compress"););
TEST_FAILURE(".*ERROR: Illegal reset_mol_ids command.*",
lmp->input->one("reset_mol_ids all compress xxx"););
command("reset_mol_ids all compress xxx"););
TEST_FAILURE(".*ERROR: Illegal reset_mol_ids command.*", command("reset_mol_ids all single"););
TEST_FAILURE(".*ERROR: Illegal reset_mol_ids command.*",
lmp->input->one("reset_mol_ids all single"););
TEST_FAILURE(".*ERROR: Illegal reset_mol_ids command.*",
lmp->input->one("reset_mol_ids all single xxx"););
command("reset_mol_ids all single xxx"););
}
TEST(ResetMolIds, CMDFail)
@ -693,20 +692,23 @@ TEST(ResetMolIds, CMDFail)
TEST_FAILURE(".*ERROR: Reset_mol_ids command before simulation box is.*",
lmp->input->one("reset_mol_ids all"););
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("atom_modify id no");
lmp->input->one("region box block 0 1 0 1 0 1");
lmp->input->one("create_box 1 box");
if (!verbose) ::testing::internal::GetCapturedStdout();
TEST_FAILURE(".*ERROR: Cannot use reset_mol_ids unless.*",
lmp->input->one("reset_mol_ids all"););
auto command = [&](const std::string &line) {
lmp->input->one(line.c_str());
};
if (!verbose) ::testing::internal::CaptureStdout();
lmp->input->one("clear");
lmp->input->one("region box block 0 1 0 1 0 1");
lmp->input->one("create_box 1 box");
command("atom_modify id no");
command("region box block 0 1 0 1 0 1");
command("create_box 1 box");
if (!verbose) ::testing::internal::GetCapturedStdout();
TEST_FAILURE(".*ERROR: Can only use reset_mol_ids.*", lmp->input->one("reset_mol_ids all"););
TEST_FAILURE(".*ERROR: Cannot use reset_mol_ids unless.*", command("reset_mol_ids all"););
if (!verbose) ::testing::internal::CaptureStdout();
command("clear");
command("region box block 0 1 0 1 0 1");
command("create_box 1 box");
if (!verbose) ::testing::internal::GetCapturedStdout();
TEST_FAILURE(".*ERROR: Can only use reset_mol_ids.*", command("reset_mol_ids all"););
if (!verbose) ::testing::internal::CaptureStdout();
delete lmp;