Input File¶

class InputFile(program: str, text_input: str = '', string_leafs: bool = False)¶

Class representing a key and block based text input file as used in the Amsterdam Modeling Suite.

class EntryCategory(value)¶

Enum representing the category of an entry in an InputFile.

Values:

class EntryType(value)¶

Enum representing the type of an entry in an InputFile.

Values:

FixedBlock: the entry is a block containing defined keys and other blocks
FreeBlock: the entry is a free block that is read as a list of strings representing the lines
EngineBlock: the entry is a free block that ends with “EndEngine”
InputBlock: the entry is a free block that ends with “EndInput”
StringKey: the entry is a key of type string
MultipleChoiceKey: the entry is a multiple-choice key
LogicalKey: the entry is a key of type logical
IntegerKey: the entry is a key of type integer
IntegerListKey: the entry is a key of type integer_list
RealKey: the entry is a key of type float
RealListKey: the entry is a key of type float_list

get(query: str) → Union[int, float, bool, str, List[int], List[float], List[str]]¶: Returns the value of a key or free block. The return type depends on the type of the accessed key.

get_category(query: str) → EntryCategory ¶: Returns the category of an entry as defined in the JSON definition for the program.

get_entries_in_order(query: str) → List[str]¶: Returns the entries of an ordered fixed block in the order they occurred in the input.

get_freeblock(query: str) → List[str]¶: Returns the contents of a free block as a list of lines.

get_header(query: str) → str¶: Returns the header of a block as a string. If a block does not have a header, an empty string is returned.

get_int_list(query: str) → List[int]¶: Returns the value of an integer_list key.

get_json() → str¶: Returns the JSON representation of the input file as a string.

get_real_list(query: str) → List[float]¶: Returns the value of a float_list key.

get_string(query: str) → str¶: Returns the value of a string or multiple choice key.

get_system_blocks_as_mols() → Dict[str, scm.plams.mol.molecule.Molecule]¶

Returns a dictionary of mapping the System blocks in the input to plams.Molecule instances.

The keys in the dictionary are the names of the systems from the headers of the blocks, e.g.:

System initial
    ...
End

would be returned as dict[“initial”]. The main system without a name in the header will have the empty string as key.

get_type(query: str) → EntryType ¶: Returns the type of an entry as defined in the JSON definition for the program.

is_defined(query: str) → bool¶: Checks if an entry is defined in the JSON definition for the program.

is_ordered(query: str) → bool¶: Checks if a fixed block is declared order sensitive in the JSON definition for the program.

is_present(query: str) → bool¶: Checks if an entry is present in the input.

is_unique(query: str) → bool¶: Check whether an entry is declared unique or recurring in the keywords definition file.

number_of_entries(query: str) → int¶: Returns the number of occurrances of a non-unique entry.

property program¶: The name of the program that this instance is reading input for.

read(text_input: str, string_leafs: bool = False) → None¶: Read more text input for the program. This is faster than constructing a new InputFile from scratch, as it will not reread the JSON definitions.

class InputError¶: Error thrown for issues with the input reading, e.g. reading non-existing keywords.