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add "labelmap clear" command, update docs

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This commit is contained in:
Axel Kohlmeyer
2022-09-03 12:38:07 -04:00
parent 849b41f67a
commit fa1584cc17
4 changed files with 42 additions and 17 deletions
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18
unittest/commands/test_labelmap.cpp
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@ -105,13 +105,13 @@ TEST_F(SetTest, NoBoxAtoms)
ASSERT_FALSE(atom->lmap->is_complete(Atom::ATOM));
BEGIN_HIDE_OUTPUT();
command("labelmap atom 1 C1 2 N2");
command("labelmap atom 1 C1 2 N2 3 'O#' 1 C1 4 H#");
END_HIDE_OUTPUT();
ASSERT_TRUE(atom->lmap->is_complete(Atom::ATOM));
ASSERT_EQ(atom->lmap->find("C1", Atom::ATOM), 1);
ASSERT_EQ(atom->lmap->find("N2", Atom::ATOM), 2);
ASSERT_EQ(atom->lmap->find("O1", Atom::ATOM), 3);
ASSERT_EQ(atom->lmap->find("H1", Atom::ATOM), 4);
ASSERT_EQ(atom->lmap->find("O#", Atom::ATOM), 3);
ASSERT_EQ(atom->lmap->find("H", Atom::ATOM), 4);
TEST_FAILURE(".*ERROR: Labelmap atom type 0 must be within 1-4.*",
command("labelmap atom 0 C1"););
@ -136,9 +136,19 @@ TEST_F(SetTest, NoBoxAtoms)
TEST_FAILURE(".*ERROR: Incorrect number of arguments for labelmap command.*",
command("labelmap atom 1 C1 atom 2 C2"););
TEST_FAILURE(".*ERROR: Incorrect number of arguments for labelmap command.*",
command("labelmap clear atom"););
TEST_FAILURE(".*ERROR: Illegal labelmap atom command: missing argument.*",
command("labelmap atom 1"););
TEST_FAILURE(".*ERROR: Incorrect number of arguments for labelmap command.*",
TEST_FAILURE(".*ERROR: Illegal labelmap atom command: missing argument.*",
command("labelmap atom"););
BEGIN_HIDE_OUTPUT();
command("labelmap clear");
command("labelmap atom 3 C1 2 N2");
END_HIDE_OUTPUT();
ASSERT_FALSE(atom->lmap->is_complete(Atom::ATOM));
ASSERT_EQ(atom->lmap->find("C1", Atom::ATOM), 3);
ASSERT_EQ(atom->lmap->find("N2", Atom::ATOM), 2);
}
} // namespace LAMMPS_NS