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revise/refacor Type Label section parsing and Atoms section parsing

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- do not ignore numeric type in Type Label sections
- refuse invalid numeric types that will overflow arrays
- check for duplicate numeric type entries or non-unique labels
- better error messages
- use Tokenizer class instead of sscanf()
This commit is contained in:
Axel Kohlmeyer
2022-09-04 01:01:36 -04:00
parent 389c87ab7e
commit ad8a931fe4
5 changed files with 77 additions and 73 deletions
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36
unittest/commands/test_labelmap.cpp
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@ -49,42 +49,6 @@ protected:
}
void TearDown() override { LAMMPSTest::TearDown(); }
void atomic_system(const std::string &atom_style, const std::string units = "real")
{
BEGIN_HIDE_OUTPUT();
command("atom_style " + atom_style);
command("atom_modify map array");
command("units " + units);
command("lattice sc 1.0 origin 0.125 0.125 0.125");
command("region box block 0 2 0 2 0 2");
command("create_box 8 box");
command("create_atoms 1 box");
command("mass * 1.0");
command("region left block 0.0 1.0 INF INF INF INF");
command("region right block 1.0 2.0 INF INF INF INF");
command("region top block INF INF 0.0 1.0 INF INF");
command("region bottom block INF INF 1.0 2.0 INF INF");
command("region front block INF INF INF INF 0.0 1.0");
command("region back block INF INF INF 1.0 2.0 INF");
command("group top region top");
command("group bottom region bottom");
END_HIDE_OUTPUT();
}
bool molecular_system()
{
if (info->has_style("atom", "full")) {
BEGIN_HIDE_OUTPUT();
command("variable input_dir index \"" STRINGIFY(TEST_INPUT_FOLDER) "\"");
command("include \"${input_dir}/in.fourmol\"");
command("group allwater molecule 3:6");
command("region half block 0.0 INF INF INF INF INF");
END_HIDE_OUTPUT();
return true;
} else
return false;
}
};
TEST_F(SetTest, NoBoxAtoms)