diff --git a/unittest/formats/test_molecule_file.cpp b/unittest/formats/test_molecule_file.cpp index be63e04a30..c3b2d6450d 100644 --- a/unittest/formats/test_molecule_file.cpp +++ b/unittest/formats/test_molecule_file.cpp @@ -474,7 +474,7 @@ TEST_F(MoleculeFileTest, minimal) run_mol_cmd(test_name, "", "Comment\n1 atoms\n\n Coords\n\n 1 0.0 0.0 0.0\n"); auto output = END_CAPTURE_OUTPUT(); ASSERT_THAT(output, ContainsRegex(".*Read molecule template.*\n.*Comment.*\n.*1 molecules.*\n" - ".*0 fragments.*\n.*1 atoms.*\n.*0 bonds.*")); + ".*0 fragments.*\n.*0 bodies.*\n.*1 atoms.*\n.*0 bonds.*")); } TEST_F(MoleculeFileTest, minjson) @@ -487,7 +487,7 @@ TEST_F(MoleculeFileTest, minjson) "\"coords\":{\"format\":[\"atom-id\",\"x\",\"y\",\"z\"],\"data\": [[1,0.0,0.0,0.0]]}}"); auto output = END_CAPTURE_OUTPUT(); ASSERT_THAT(output, ContainsRegex(".*Read molecule template minjson:\n.no title.*\n.*1 molecules.*\n" - ".*0 fragments.*\n.*1 atoms.*\n.*0 bonds.*")); + ".*0 fragments.*\n.*0 bodies.*\n.*1 atoms.*\n.*0 bonds.*")); } TEST_F(MoleculeFileTest, notype) @@ -499,7 +499,7 @@ TEST_F(MoleculeFileTest, notype) run_mol_cmd(test_name, "", "Comment\n1 atoms\n\n Coords\n\n 1 0.0 0.0 0.0\n"); auto output = END_CAPTURE_OUTPUT(); ASSERT_THAT(output, ContainsRegex(".*Read molecule template.*\n.*Comment.*\n.*1 molecules.*\n" - ".*0 fragments.*\n.*1 atoms.*\n.*0 bonds.*")); + ".*0 fragments.*\n.*0 bodies.*\n.*1 atoms.*\n.*0 bonds.*")); TEST_FAILURE(".*ERROR: Create_atoms molecule must have atom types.*", command("create_atoms 0 single 0.0 0.0 0.0 mol notype 542465");); } @@ -528,7 +528,7 @@ TEST_F(MoleculeFileTest, twomols) " Molecules\n\n 1 1\n 2 2\n\n Types\n\n 1 1\n 2 2\n\n"); auto output = END_CAPTURE_OUTPUT(); ASSERT_THAT(output, ContainsRegex(".*Read molecule template.*\n.*Comment.*\n.*2 molecules.*\n" - ".*0 fragments.*\n.*2 atoms with max type 2.*\n.*0 bonds.*")); + ".*0 fragments.*\n.*0 bodies.*\n.*2 atoms with max type 2.*\n.*0 bonds.*")); ASSERT_EQ(lmp->atom->nmolecule, 1); auto mols = lmp->atom->get_molecule_by_id(test_name); ASSERT_EQ(mols.size(), 1); @@ -575,7 +575,7 @@ TEST_F(MoleculeFileTest, tenmols) auto output = END_CAPTURE_OUTPUT(); ASSERT_THAT(output, ContainsRegex(".*Read molecule template.*\n.*Comment.*\n.*10 molecules.*\n" - ".*0 fragments.*\n.*10 atoms with max type 2.*\n.*0 bonds.*")); + ".*0 fragments.*\n.*0 bodies.*\n.*10 atoms with max type 2.*\n.*0 bonds.*")); ASSERT_EQ(lmp->atom->nmolecule, 1); auto mols = lmp->atom->get_molecule_by_id(test_name); ASSERT_EQ(mols.size(), 1); @@ -595,10 +595,10 @@ TEST_F(MoleculeFileTest, twofiles) ASSERT_THAT( output, ContainsRegex(".*Read molecule template twomols:.*\n.*Water.*\n.*1 molecules.*\n" - ".*0 fragments.*\n.*3 atoms with max type 2.*\n.*2 bonds with max type 1.*\n" + ".*0 fragments.*\n.*0 bodies.*\n.*3 atoms with max type 2.*\n.*2 bonds with max type 1.*\n" ".*1 angles with max type 1.*\n.*0 dihedrals.*\n.*0 impropers.*\n" ".*Read molecule template twomols:.*\n.*CO2.*\n.*1 molecules.*\n" - ".*0 fragments.*\n.*3 atoms with max type 4.*\n.*2 bonds with max type 2.*\n" + ".*0 fragments.*\n.*0 bodies.*\n.*3 atoms with max type 4.*\n.*2 bonds with max type 2.*\n" ".*1 angles with max type 2.*\n.*0 dihedrals.*")); BEGIN_CAPTURE_OUTPUT(); command("molecule h2o moltest.h2o.mol"); @@ -628,7 +628,7 @@ TEST_F(MoleculeFileTest, labelmap) ASSERT_THAT( output, ContainsRegex(".*Read molecule template h2olabel:.*\n.*Water.*\n.*1 molecules.*\n" - ".*0 fragments.*\n.*3 atoms with max type 2.*\n.*2 bonds with max type 1.*\n" + ".*0 fragments.*\n.*0 bodies.*\n.*3 atoms with max type 2.*\n.*2 bonds with max type 1.*\n" ".*1 angles with max type 1.*\n.*0 dihedrals.*\n.*0 impropers.*")); BEGIN_CAPTURE_OUTPUT(); command("molecule co2label labelmap.co2.mol"); @@ -636,7 +636,7 @@ TEST_F(MoleculeFileTest, labelmap) ASSERT_THAT( output, ContainsRegex(".*Read molecule template co2label:.*\n.*CO2.*\n.*1 molecules.*\n" - ".*0 fragments.*\n.*3 atoms with max type 4.*\n.*2 bonds with max type 2.*\n" + ".*0 fragments.*\n.*0 bodies.*\n.*3 atoms with max type 4.*\n.*2 bonds with max type 2.*\n" ".*1 angles with max type 2.*\n.*0 dihedrals.*")); BEGIN_CAPTURE_OUTPUT(); command("molecule h2onum moltest.h2o.mol"); @@ -650,12 +650,12 @@ TEST_F(MoleculeFileTest, labelmap) ASSERT_THAT( first, ContainsRegex(".*Read molecule template h2onum:.*\n.*Water.*\n.*1 molecules.*\n" - ".*0 fragments.*\n.*3 atoms with max type 2.*\n.*2 bonds with max type 1.*\n" + ".*0 fragments.*\n.*0 bodies.*\n.*3 atoms with max type 2.*\n.*2 bonds with max type 1.*\n" ".*1 angles with max type 1.*\n.*0 dihedrals.*\n.*0 impropers.*\n")); ASSERT_THAT( second, ContainsRegex(".*Read molecule template co2num:.*\n.*CO2.*\n.*1 molecules.*\n" - ".*0 fragments.*\n.*3 atoms with max type 4.*\n.*2 bonds with max type 2.*\n" + ".*0 fragments.*\n.*0 bodies.*\n.*3 atoms with max type 4.*\n.*2 bonds with max type 2.*\n" ".*1 angles with max type 2.*\n.*0 dihedrals.*")); ASSERT_EQ(lmp->atom->nmolecule, 4); auto mols = lmp->atom->get_molecule_by_id("h2onum"); @@ -701,7 +701,7 @@ TEST_F(MoleculeFileTest, bonds) " 2 2 1 3\n\n"); auto output = END_CAPTURE_OUTPUT(); ASSERT_THAT(output, ContainsRegex(".*Read molecule template.*\n.*Comment.*\n.*1 molecules.*\n" - ".*0 fragments.*\n.*4 atoms.*type.*2.*\n" + ".*0 fragments.*\n.*0 bodies.*\n.*4 atoms.*type.*2.*\n" ".*2 bonds.*type.*2.*\n.*0 angles.*")); BEGIN_CAPTURE_OUTPUT(); @@ -740,7 +740,7 @@ TEST_F(MoleculeFileTest, dipoles) "Dipoles\n\n1 1.0 0.0 0.0\n2 1.0 1.0 0.0\n\n"); auto output = END_CAPTURE_OUTPUT(); ASSERT_THAT(output, ContainsRegex(".*Read molecule template.*\n.*Dumbbell.*\n.*1 molecules.*\n" - ".*0 fragments.*\n.*2 atoms.*type.*2.*\n")); + ".*0 fragments.*\n.*0 bodies.*\n.*2 atoms.*type.*2.*\n")); BEGIN_CAPTURE_OUTPUT(); command("mass * 1.0");