form and const formatting #550
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| def sort_vector(fml: str, symbs: list[str] | None = None): | ||
| def sort_vector( | ||
| fml: Sequence[str], symbs: Sequence[str] | None = None | ||
| ) -> tuple[int, ...]: |
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fml should be Sequence[Formula].
| NameRow = tuple[Name, Name, Name] | ||
| KeyMatrix = tuple[KeyRow, ...] | ||
| NameMatrix = tuple[NameRow, ...] | ||
| VMatrix = tuple[tuple[Symbol, KeyRow, NameRow], ...] |
| key_mat: KeyMatrix, | ||
| name_mat: NameMatrix = None, | ||
| one_indexed: bool | None = None, | ||
| ) -> VMatrix: |
| @@ -66,36 +76,33 @@ def from_data(symbs: tuple[str, ...], key_mat, name_mat=None, one_indexed=None): | |||
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| # # V-Matrix/V-Matrix common functions (document these as z-matrix functions) | |||
| # # # getters | |||
| def symbols(vma, idxs: list[int] | None = None) -> list[str]: | |||
| def symbols(vma: VMatrix, idxs: list[int] | None = None) -> list[str]: | |||
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The return type should be -> tuple[Symbol, ...] (equivalent to tuple[str, ...]).
| else: | ||
| symbs = () | ||
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| return symbs if idxs is None else tuple(map(symbs.__getitem__, idxs)) | ||
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| def key_matrix(vma, shift=0): | ||
| def key_matrix(vma: VMatrix, shift: int = 0) -> KeyMatrix: |
| """ | ||
| return len(symbols(vma)) | ||
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| def atom_indices(vma, symb, match=True): | ||
| def atom_indices(vma: VMatrix, symb: str, match: bool = True) -> tuple[int]: |
| @@ -163,15 +167,13 @@ def atom_indices(vma, symb, match=True): | |||
| return idxs | |||
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| def coordinate_key_matrix(vma, shift=0): | |||
| def coordinate_key_matrix(vma: VMatrix, shift: int = 0) -> key_matrix: | |||
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The return type here is a little weird. Each value in the matrix is a tuple describing the coordinate (e.g. (2, 1) for a bond distance coordinate, (3, 2, 1) for an angle coordinate, etc.). Let's define the following above with the other types:
CoordinateKey = tuple[int, ...] | None
CoordinateKeyRow = tuple[CoordinateKey, CoordinateKey, CoordinateKey]
CoordinateKeyMatrix = tuple[CoordinateKeyRow, ...]
and then put the return type as -> CoordinateKeyMatrix:
| ] | ||
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| return tuple(map(tuple, coo_key_mat)) | ||
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| def coordinates(vma, shift=0, multi=True): | ||
| def coordinates(vma: VMatrix, shift=0, multi=True): |
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With the above CoordinateKey type defined, the return value here can be given as -> dict[Name, CoordinateKey].
| @@ -372,7 +374,7 @@ def standard_names(vma, shift=0): | |||
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| def standard_name_matrix(vma, shift=0): | |||
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Types should be (vma: VMatrix, shift: int=0) -> VMatrix:
| else: | ||
| coo_dct = {name: () for name in _names} | ||
| for name, coo_key in zip(_names, coo_keys): | ||
| for name, coo_key in zip(_names, coo_keys, strict=False): | ||
| coo_dct[name] += (coo_key,) | ||
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| coo_dct.pop(None) |
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For the functions below (using *x to indicate function names ending in x):
def *coordinates(vma: VMatrix) -> dict[Name, CoordinateKey]:
...
def coordinate(vma: VMatrix, name: Name) -> CoordinateKey:
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def torsion_axis(vma: VMatrix, dih_name: Name) -> tuple[int, int]:
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def *names(vma: VMatrix) -> tuple[Name, ...]:
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def standard_names(vma: VMatrix, shift: int=0) -> dict[Name, Name]:
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