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

Merge branch 'develop' into always-exceptions

Browse Source
This commit is contained in:
Axel Kohlmeyer
2023-06-22 10:53:36 -04:00
parent e1df51969d c5d9f901d9
commit fc365d3d5f
561 changed files with 26484 additions and 14127 deletions
Download Patch File Download Diff File Expand all files Collapse all files

66
unittest/commands/test_variables.cpp
View File

@ -140,16 +140,18 @@ TEST_F(VariableTest, CreateDelete)
command("variable ten1 universe 1 2 3 4");
command("variable ten2 uloop 4");
command("variable ten3 uloop 4 pad");
command("variable ten4 vector [0,1,2,3,5,7,11]");
command("variable ten5 vector [0.5,1.25]");
command("variable dummy index 0");
command("variable file equal is_file(MYFILE)");
command("variable iswin equal is_os(^Windows)");
command("variable islin equal is_os(^Linux)");
END_HIDE_OUTPUT();
ASSERT_EQ(variable->nvar, 20);
ASSERT_EQ(variable->nvar, 22);
BEGIN_HIDE_OUTPUT();
command("variable dummy delete");
END_HIDE_OUTPUT();
ASSERT_EQ(variable->nvar, 19);
ASSERT_EQ(variable->nvar, 21);
ASSERT_THAT(variable->retrieve("three"), StrEq("three"));
variable->set_string("three", "four");
ASSERT_THAT(variable->retrieve("three"), StrEq("four"));
@ -160,6 +162,8 @@ TEST_F(VariableTest, CreateDelete)
ASSERT_THAT(variable->retrieve("eight"), StrEq(""));
variable->internal_set(variable->find("ten"), 2.5);
ASSERT_THAT(variable->retrieve("ten"), StrEq("2.5"));
EXPECT_THAT(variable->retrieve("ten4"), StrEq("[0,1,2,3,5,7,11]"));
EXPECT_THAT(variable->retrieve("ten5"), StrEq("[0.5,1.25]"));
ASSERT_THAT(variable->retrieve("file"), StrEq("0"));
FILE *fp = fopen("MYFILE", "w");
fputs(" ", fp);
@ -217,7 +221,7 @@ TEST_F(VariableTest, CreateDelete)
TEST_FAILURE(".*ERROR: World variable count doesn't match # of partitions.*",
command("variable ten10 world xxx xxx"););
TEST_FAILURE(".*ERROR: All universe/uloop variables must have same # of values.*",
command("variable ten4 uloop 2"););
command("variable ten6 uloop 2"););
TEST_FAILURE(".*ERROR: Incorrect conversion in format string.*",
command("variable ten11 format two \"%08x\""););
TEST_FAILURE(".*ERROR: Variable name 'ten@12' must have only letters, numbers, or undersc.*",
@ -321,6 +325,9 @@ TEST_F(VariableTest, Expressions)
command("variable err1 equal v_one/v_ten7");
command("variable err2 equal v_one%v_ten7");
command("variable err3 equal v_ten7^-v_one");
command("variable vec1 vector \"[-2, 0, 1,2 ,3, 5 , 7\n]\"");
command("variable vec2 vector v_vec1*0.5");
command("variable vec3 equal v_vec2[3]");
variable->set("dummy index 1 2");
END_HIDE_OUTPUT();
@ -347,6 +354,9 @@ TEST_F(VariableTest, Expressions)
ASSERT_DOUBLE_EQ(variable->compute_equal("v_ten10"), 100);
ASSERT_DOUBLE_EQ(variable->compute_equal("v_ten11"), 1);
ASSERT_DOUBLE_EQ(variable->compute_equal("v_ten12"), 3);
EXPECT_THAT(variable->retrieve("vec1"), StrEq("[-2,0,1,2,3,5,7]"));
EXPECT_THAT(variable->retrieve("vec2"), StrEq("[-1,0,0.5,1,1.5,2.5,3.5]"));
ASSERT_DOUBLE_EQ(variable->compute_equal("v_vec3"), 0.5);
TEST_FAILURE(".*ERROR: Variable six: Invalid thermo keyword 'XXX' in variable formula.*",
command("print \"${six}\""););
@ -402,7 +412,7 @@ TEST_F(VariableTest, Functions)
command("print \"$(extract_setting()\""););
TEST_FAILURE(".*ERROR on proc 0: Invalid immediate variable.*",
command("print \"$(extract_setting()\""););
TEST_FAILURE(".*ERROR: Invalid extract_setting.. function syntax in variable formula.*",
TEST_FAILURE(".*ERROR: Invalid extract_setting.. function in variable formula.*",
command("print \"$(extract_setting(one,two))\""););
TEST_FAILURE(
".*ERROR: Unknown setting nprocs for extract_setting.. function in variable formula.*",
@ -580,7 +590,7 @@ TEST_F(VariableTest, NextCommand)
command("next five four"););
}
TEST_F(VariableTest, Label2TypeAtomic)
TEST_F(VariableTest, LabelMapAtomic)
{
BEGIN_HIDE_OUTPUT();
command("region box block 0 2 0 2 0 2");
@ -598,14 +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,O1)"), 3.0);
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 variable formula.*",
TEST_FAILURE(".*ERROR: Variable t1: Invalid atom type label C1 in label2type.. in variable.*",
command("print \"${t1}\""););
TEST_FAILURE(".*ERROR: Invalid bond type label H1 in variable formula.*",
variable->compute_equal("label2type(bond,H1)"););
TEST_FAILURE(".*ERROR: Invalid kind xxx in label2type.. in variable.*",
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();
@ -627,6 +643,14 @@ TEST_F(VariableTest, Label2TypeMolecular)
command("variable a2 equal \"\"\"label2type(angle,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 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();
ASSERT_THAT(variable->retrieve("t1"), StrEq("1"));
@ -637,6 +661,30 @@ TEST_F(VariableTest, Label2TypeMolecular)
ASSERT_THAT(variable->retrieve("a2"), StrEq("2"));
ASSERT_THAT(variable->retrieve("d1"), 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)