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add unit tests for is_typelabel() variable function

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This commit is contained in:
Axel Kohlmeyer
2023-05-31 08:50:21 -04:00
parent 70709f2f08
commit 4540427e2b
1 changed files with 42 additions and 4 deletions
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46
unittest/commands/test_variables.cpp
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@ -590,7 +590,7 @@ TEST_F(VariableTest, NextCommand)
command("next five four");); command("next five four"););
} }
TEST_F(VariableTest, Label2TypeAtomic) TEST_F(VariableTest, LabelMapAtomic)
{ {
BEGIN_HIDE_OUTPUT(); BEGIN_HIDE_OUTPUT();
command("region box block 0 2 0 2 0 2"); command("region box block 0 2 0 2 0 2");
@ -608,14 +608,20 @@ TEST_F(VariableTest, Label2TypeAtomic)
ASSERT_DOUBLE_EQ(variable->compute_equal("label2type(atom,N1)"), 2.0); ASSERT_DOUBLE_EQ(variable->compute_equal("label2type(atom,N1)"), 2.0);
ASSERT_DOUBLE_EQ(variable->compute_equal("label2type(atom,O1)"), 3.0); ASSERT_DOUBLE_EQ(variable->compute_equal("label2type(atom,O1)"), 3.0);
ASSERT_DOUBLE_EQ(variable->compute_equal("label2type(atom,H1)"), 4.0); ASSERT_DOUBLE_EQ(variable->compute_equal("label2type(atom,H1)"), 4.0);
ASSERT_DOUBLE_EQ(variable->compute_equal("is_typelabel(atom,N1)"), 1.0);
ASSERT_DOUBLE_EQ(variable->compute_equal("is_typelabel(atom,N2)"), 0.0);
ASSERT_DOUBLE_EQ(variable->compute_equal("is_typelabel(atom,O)"), 0.0);
ASSERT_DOUBLE_EQ(variable->compute_equal("is_typelabel(atom,H1)"), 1.0);
TEST_FAILURE(".*ERROR: Variable t1: Invalid atom type label C1 in label2type.. in variable.*", TEST_FAILURE(".*ERROR: Variable t1: Invalid atom type label C1 in label2type.. in variable.*",
command("print \"${t1}\"");); command("print \"${t1}\""););
TEST_FAILURE(".*ERROR: Invalid bond type label H1 in label2type.. in variable.*", TEST_FAILURE(".*ERROR: Invalid kind xxx in label2type.. in variable.*",
variable->compute_equal("label2type(bond,H1)");); variable->compute_equal("label2type(xxx,H1)"););
TEST_FAILURE(".*ERROR: Invalid kind xxx in is_typelabel.. in variable.*",
variable->compute_equal("is_typelabel(xxx,H1)"););
} }
TEST_F(VariableTest, Label2TypeMolecular) TEST_F(VariableTest, LabelMapMolecular)
{ {
if (!info->has_style("atom", "full")) GTEST_SKIP(); if (!info->has_style("atom", "full")) GTEST_SKIP();
@ -637,6 +643,14 @@ TEST_F(VariableTest, Label2TypeMolecular)
command("variable a2 equal \"\"\"label2type(angle,N2'-C1\"-N2')\"\"\""); command("variable a2 equal \"\"\"label2type(angle,N2'-C1\"-N2')\"\"\"");
command("variable d1 equal label2type(dihedral,C1-N2-C1-N2)"); command("variable d1 equal label2type(dihedral,C1-N2-C1-N2)");
command("variable i1 equal label2type(improper,C1-N2-C1-N2)"); command("variable i1 equal label2type(improper,C1-N2-C1-N2)");
command("variable l1 equal is_typelabel(atom,C2)+is_typelabel(bond,C2-N1)"
"+is_typelabel(bond,[X1][Y1])+is_typelabel(angle,C1-C2-N1)"
"+is_typelabel(dihedral,N2-C1-C1-N2)+is_typelabel(improper,N2-C1-C1-N2)");
command("variable l2 equal is_typelabel(atom,C1)+is_typelabel(bond,C1-N2)"
"+is_typelabel(bond,[C1][C1])+is_typelabel(angle,C1-N2-C1)"
"+is_typelabel(dihedral,C1-N2-C1-N2)+is_typelabel(improper,C1-N2-C1-N2)");
END_HIDE_OUTPUT(); END_HIDE_OUTPUT();
ASSERT_THAT(variable->retrieve("t1"), StrEq("1")); ASSERT_THAT(variable->retrieve("t1"), StrEq("1"));
@ -647,6 +661,30 @@ TEST_F(VariableTest, Label2TypeMolecular)
ASSERT_THAT(variable->retrieve("a2"), StrEq("2")); ASSERT_THAT(variable->retrieve("a2"), StrEq("2"));
ASSERT_THAT(variable->retrieve("d1"), StrEq("1")); ASSERT_THAT(variable->retrieve("d1"), StrEq("1"));
ASSERT_THAT(variable->retrieve("i1"), StrEq("1")); ASSERT_THAT(variable->retrieve("i1"), StrEq("1"));
ASSERT_THAT(variable->retrieve("l1"), StrEq("0"));
ASSERT_THAT(variable->retrieve("l2"), StrEq("6"));
ASSERT_DOUBLE_EQ(variable->compute_equal("is_typelabel(atom,N2')"), 1.0);
ASSERT_DOUBLE_EQ(variable->compute_equal("is_typelabel(atom,\"N2'\")"), 0.0);
ASSERT_DOUBLE_EQ(variable->compute_equal("is_typelabel(bond,C1-N2)"), 1.0);
ASSERT_DOUBLE_EQ(variable->compute_equal("is_typelabel(bond,C2-N1)"), 0.0);
ASSERT_DOUBLE_EQ(variable->compute_equal("is_typelabel(bond,[C1][C1])"), 1.0);
ASSERT_DOUBLE_EQ(variable->compute_equal("is_typelabel(bond,[X1][Y1])"), 0.0);
ASSERT_DOUBLE_EQ(variable->compute_equal("is_typelabel(angle,C1-C2-N1)"), 0.0);
ASSERT_DOUBLE_EQ(variable->compute_equal("is_typelabel(angle,C1-N2-C1)"), 1.0);
ASSERT_DOUBLE_EQ(variable->compute_equal("is_typelabel(dihedral,C1-N2-C1-N2)"), 1.0);
ASSERT_DOUBLE_EQ(variable->compute_equal("is_typelabel(dihedral,N2-C1-C1-N2)"), 0.0);
ASSERT_DOUBLE_EQ(variable->compute_equal("is_typelabel(improper,C1-N2-C1-N2)"), 1.0);
ASSERT_DOUBLE_EQ(variable->compute_equal("is_typelabel(improper,N2-C1-C1-N2)"), 0.0);
TEST_FAILURE(".*ERROR: Invalid bond type label H1 in label2type.. in variable.*",
variable->compute_equal("label2type(bond,H1)"););
TEST_FAILURE(".*ERROR: Invalid angle type label H1 in label2type.. in variable.*",
variable->compute_equal("label2type(angle,H1)"););
TEST_FAILURE(".*ERROR: Invalid dihedral type label H1 in label2type.. in variable.*",
variable->compute_equal("label2type(dihedral,H1)"););
TEST_FAILURE(".*ERROR: Invalid improper type label H1 in label2type.. in variable.*",
variable->compute_equal("label2type(improper,H1)"););
} }
TEST_F(VariableTest, Format) TEST_F(VariableTest, Format)