stjames 0.0.54__py3-none-any.whl → 0.0.56__py3-none-any.whl

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Files changed (6) hide show
  1. stjames/pdb.py +21 -21
  2. {stjames-0.0.54.dist-info → stjames-0.0.56.dist-info}/METADATA +1 -1
  3. {stjames-0.0.54.dist-info → stjames-0.0.56.dist-info}/RECORD +6 -6
  4. {stjames-0.0.54.dist-info → stjames-0.0.56.dist-info}/LICENSE +0 -0
  5. {stjames-0.0.54.dist-info → stjames-0.0.56.dist-info}/WHEEL +0 -0
  6. {stjames-0.0.54.dist-info → stjames-0.0.56.dist-info}/top_level.txt +0 -0
stjames/pdb.py CHANGED
@@ -23,12 +23,12 @@ class PDBAtom(BaseModel):
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  z: float
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  element: str
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  name: str
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- charge: float | None
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- occupancy: float | None
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- alt_loc: str | None
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- anisotropy: list[float] | None
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+ charge: float | None = None
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+ occupancy: float | None = None
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+ alt_loc: str | None = None
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+ anisotropy: list[float] | None = None
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  bvalue: float
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- is_hetatm: bool | None
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+ is_hetatm: bool | None = None
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  class PDBWater(BaseModel):
@@ -36,10 +36,10 @@ class PDBWater(BaseModel):
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  model_config = ConfigDict(extra=EXTRA)
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- name: str | None
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- full_name: str | None
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+ name: str | None = None
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+ full_name: str | None = None
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  atoms: dict[int, PDBAtom] = {}
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- internal_id: str | None
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+ internal_id: str | None = None
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  polymer: str
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@@ -48,7 +48,7 @@ class PDBResidue(BaseModel):
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  model_config = ConfigDict(extra=EXTRA)
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- name: str | None
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+ name: str | None = None
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  full_name: str | None = None
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  atoms: dict[int, PDBAtom] = {}
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  number: int
@@ -62,7 +62,7 @@ class PDBPolymer(BaseModel):
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  internal_id: str
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  helices: list[list[str]] = []
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  residues: dict[str, PDBResidue] = {}
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- sequence: str | None
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+ sequence: str | None = None
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  strands: list[list[str]] = []
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@@ -105,10 +105,10 @@ class PDBAssembly(BaseModel):
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  model_config = ConfigDict(extra=EXTRA)
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  transformations: list[PDBTransformations]
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- software: str | None
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- buried_surface_area: float | None
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- surface_area: float | None
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- delta_energy: float | None
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+ software: str | None = None
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+ buried_surface_area: float | None = None
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+ surface_area: float | None = None
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+ delta_energy: float | None = None
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  id: int
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@@ -152,10 +152,10 @@ class PDBExperiment(BaseModel):
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  model_config = ConfigDict(extra=EXTRA)
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- expression_system: str | None
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+ expression_system: str | None = None
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  missing_residues: list[PDBMissingResidue] = []
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- source_organism: str | None
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- technique: str | None
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+ source_organism: str | None = None
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+ technique: str | None = None
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  class PDBDescription(BaseModel):
@@ -163,11 +163,11 @@ class PDBDescription(BaseModel):
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  model_config = ConfigDict(extra=EXTRA)
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- code: str | None
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- title: str | None
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+ code: str | None = None
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+ title: str | None = None
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  authors: list[str] = []
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- classification: str | None
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- deposition_date: str | None
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+ classification: str | None = None
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+ deposition_date: str | None = None
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  keywords: list[str] = []
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  @field_validator("deposition_date", mode="before")
{stjames-0.0.54.dist-info → stjames-0.0.56.dist-info}/METADATA RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.2
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  Name: stjames
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- Version: 0.0.54
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+ Version: 0.0.56
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  Summary: standardized JSON atom/molecule encoding scheme
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  Author-email: Corin Wagen <corin@rowansci.com>
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  Project-URL: Homepage, https://github.com/rowansci/stjames
{stjames-0.0.54.dist-info → stjames-0.0.56.dist-info}/RECORD RENAMED
@@ -15,7 +15,7 @@ stjames/method.py,sha256=5hBHk2xQLpxZ52LwJ9FHWaqQMdFKnsbQEOxaVe6O4Go,2321
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  stjames/mode.py,sha256=xw46Cc7f3eTS8i35qECi-8DocAlANhayK3w4akD4HBU,496
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  stjames/molecule.py,sha256=DeNYmFdvbuKeXvLqlu-UxHMyZVK6y4j-Lw3HITGMnHw,12406
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  stjames/opt_settings.py,sha256=gxXGtjy9l-Q5Wen9eO6T6HHRCuS8rfOofdVQIJj0JcI,550
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- stjames/pdb.py,sha256=yAEqFV2BxStd-G1PDNqtB8Qy_8x4sWZDiaSk8ifM1U0,25130
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+ stjames/pdb.py,sha256=DMwuSvIRnnpAwBXUWz6wWWJpcK4RRzbrLMsgDwxpOLU,25277
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  stjames/periodic_cell.py,sha256=eV_mArsY_MPEFSrFEsTC-CyCc6V8ITAXdk7yhjjNI7M,1080
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  stjames/py.typed,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
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  stjames/scf_settings.py,sha256=WotVgVrayQ_8PUHP39zVtG7iLT9PV41lpzruttFACP8,2356
@@ -57,8 +57,8 @@ stjames/workflows/scan.py,sha256=uNSuUmVMAV4exNvcv1viVe7930i7GZMn7RtEimnwEE8,100
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  stjames/workflows/spin_states.py,sha256=b-uCf-pHjF_JHbExeb5GdRToE0pIxP0JTd50U130ckI,4693
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  stjames/workflows/tautomer.py,sha256=x3TC8hkMs87ZUodLyhce5EUzYoV276ePfPMi7ISWyNU,651
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  stjames/workflows/workflow.py,sha256=tIu5naADYgYS7kdW8quvGEWHWosBcrIdcD7L86v-uMQ,976
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- stjames-0.0.54.dist-info/LICENSE,sha256=i7ehYBS-6gGmbTcgU4mgk28pyOx2kScJ0kcx8n7bWLM,1084
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- stjames-0.0.54.dist-info/METADATA,sha256=LOULWU1EsM1pkBm2-Pv_jy8Y7sTlq8T11jljUkCDdOE,1713
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- stjames-0.0.54.dist-info/WHEEL,sha256=In9FTNxeP60KnTkGw7wk6mJPYd_dQSjEZmXdBdMCI-8,91
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- stjames-0.0.54.dist-info/top_level.txt,sha256=FYCwxl6quhYOAgG-mnPQcCK8vsVM7B8rIUrO-WrQ_PI,8
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- stjames-0.0.54.dist-info/RECORD,,
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+ stjames-0.0.56.dist-info/LICENSE,sha256=i7ehYBS-6gGmbTcgU4mgk28pyOx2kScJ0kcx8n7bWLM,1084
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+ stjames-0.0.56.dist-info/METADATA,sha256=TZxGbN9PXIXEjjpLzGUD-OGzm0NYL3C-CYeYNQtf-wU,1713
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+ stjames-0.0.56.dist-info/WHEEL,sha256=In9FTNxeP60KnTkGw7wk6mJPYd_dQSjEZmXdBdMCI-8,91
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+ stjames-0.0.56.dist-info/top_level.txt,sha256=FYCwxl6quhYOAgG-mnPQcCK8vsVM7B8rIUrO-WrQ_PI,8
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+ stjames-0.0.56.dist-info/RECORD,,