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allow '#' character in type labels. support also when reading Atoms section

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This commit is contained in:
Axel Kohlmeyer
2022-09-03 16:48:39 -04:00
parent 8d9adeef16
commit d43051d07c
3 changed files with 20 additions and 7 deletions
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4
unittest/commands/test_labelmap.cpp
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@ -119,6 +119,10 @@ TEST_F(SetTest, NoBoxAtoms)
command("labelmap atom 5 C1"););
TEST_FAILURE(".*ERROR: Label 1C for atom type 1 must not start with a number.*",
command("labelmap atom 1 1C"););
TEST_FAILURE(".*ERROR: Label #C for atom type 1 must not start with a number, a '#', or.*",
command("labelmap atom 1 '#C'"););
TEST_FAILURE(".*ERROR: Label \\*C for atom type 1 must not start with a number, a '#', or.*",
command("labelmap atom 1 *C"););
TEST_FAILURE(".*ERROR: The atom type label N2 is already in use for type 2.*",
command("labelmap atom 1 N2"););