ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

small behavior tweaks for inputs without labelmap, add warnings about type offsets

Browse Source
This commit is contained in:
Axel Kohlmeyer
2022-09-06 18:18:44 -04:00
parent 1a5a509c1d
commit 3b6a06fcf5
4 changed files with 30 additions and 6 deletions
Download Patch File Download Diff File Expand all files Collapse all files

11
unittest/commands/test_labelmap.cpp
View File

@ -56,6 +56,7 @@ TEST_F(LabelMapTest, Atoms)
{
EXPECT_EQ(atom->natoms, 0);
EXPECT_EQ(domain->box_exist, 0);
EXPECT_EQ(atom->labelmapflag, 0);
ASSERT_EQ(atom->lmap, nullptr);
TEST_FAILURE(".*ERROR: Labelmap command before simulation box is.*",
command("labelmap atom 3 C1"););
@ -66,8 +67,8 @@ TEST_F(LabelMapTest, Atoms)
END_HIDE_OUTPUT();
EXPECT_EQ(domain->box_exist, 1);
EXPECT_EQ(atom->lmap, nullptr);
TEST_FAILURE(".*ERROR: Atom type string C1 cannot be used without a labelmap.*",
utils::expand_type(FLERR, "C1", Atom::ATOM, lmp););
EXPECT_EQ(atom->labelmapflag, 0);
EXPECT_EQ(utils::expand_type(FLERR, "C1", Atom::ATOM, lmp), nullptr);
BEGIN_HIDE_OUTPUT();
command("labelmap atom 2 N1");
@ -77,6 +78,7 @@ TEST_F(LabelMapTest, Atoms)
command("mass N1 2.0");
command("mass H1 4.0");
END_HIDE_OUTPUT();
EXPECT_EQ(atom->labelmapflag, 1);
ASSERT_NE(atom->lmap, nullptr);
EXPECT_FALSE(atom->lmap->is_complete(Atom::ATOM));
EXPECT_DOUBLE_EQ(atom->mass[1], 1.0);
@ -182,6 +184,7 @@ TEST_F(LabelMapTest, Topology)
EXPECT_EQ(atom->ndihedrals, 0);
EXPECT_EQ(atom->nimpropers, 0);
EXPECT_EQ(domain->box_exist, 0);
EXPECT_EQ(atom->labelmapflag, 0);
ASSERT_EQ(atom->lmap, nullptr);
TEST_FAILURE(".*ERROR: Labelmap command before simulation box is.*",
command("labelmap atom 3 C1"););
@ -192,6 +195,7 @@ TEST_F(LabelMapTest, Topology)
command("create_box 2 box bond/types 3 angle/types 2 dihedral/types 1 improper/types 1");
command("labelmap atom 1 C1");
END_HIDE_OUTPUT();
EXPECT_EQ(atom->labelmapflag, 1);
ASSERT_NE(atom->lmap, nullptr);
EXPECT_FALSE(atom->lmap->is_complete(Atom::ATOM));
EXPECT_FALSE(atom->lmap->is_complete(Atom::BOND));
@ -233,7 +237,8 @@ TEST_F(LabelMapTest, Topology)
command("labelmap clear");
command("labelmap atom 1 C1");
END_HIDE_OUTPUT();
EXPECT_NE(atom->lmap, nullptr);
EXPECT_EQ(atom->labelmapflag, 1);
ASSERT_NE(atom->lmap, nullptr);
EXPECT_FALSE(atom->lmap->is_complete(Atom::ATOM));
EXPECT_FALSE(atom->lmap->is_complete(Atom::BOND));
EXPECT_FALSE(atom->lmap->is_complete(Atom::ANGLE));