Pdbe 8507 interface table data only

Makefile

@@ -3,6 +3,6 @@
 default: test
 
 test:
-	coverage run -m pytest --junitxml=report.xml
+	coverage run -m pytest --junitxml=report.xml -vv -s
 	coverage xml -o coverage/cobertura-coverage.xml
 	coverage report -m

pisa_utils/models/data_fields.py

@@ -1,22 +1,49 @@
 from pydantic import Field
 
 from pisa_utils.models.labels import (
+    AUTH_ASYM_ID,
+    AUTH_ASYM_ID_EXAMPLES,
     COMPLEX_ASA,
     COMPLEX_BSA,
     COMPLEX_DISS_ENERGY,
     COMPLEX_ENTROPY_CHANGE,
     COMPLEX_INSTANCE_ID,
     COMPLEX_INTERFACE_ENERGY,
+    COMPONENT_TOTAL_ATOMS,
+    COMPONENT_TOTAL_RESIDUES,
     COMPOSITION,
     COPIES_IN_UNIT_CELL,
     FORMULA,
+    INTERFACE_AREA,
+    INTERFACE_CSS,
+    INTERFACE_N_ATOMS,
+    INTERFACE_N_RESIDUES,
+    INTERFACE_NUMBER,
+    INTERFACE_P_VALUE,
+    INTERFACE_SOLVATION_ENERGY,
     INTERFACE_TOTAL,
+    INTERFACE_TYPE,
+    ISOLATED_COMPONENT_ASA,
+    MOLECULE_CLASS,
+    N_COMPONENT_SURFACE_ATOMS,
+    N_COMPONENT_SURFACE_RESIDUES,
     NUM_MACROMOLECULES,
     PQS_SET_ID,
+    SOLVATION_ENERGY_ISOLATED_STRUCTURE,
+    SYMMETRY_ID,
     SYMMETRY_NUMBER,
+    SYMMETRY_OPERATION,
 )
 
 
+def AuthAsymIdField(**kwargs) -> Field:
+    defaults = {
+        "description": AUTH_ASYM_ID,
+        "examples": AUTH_ASYM_ID_EXAMPLES,
+    }
+    return Field(**{**defaults, **kwargs})
+
+
 def PQSSetIdField(**kwargs) -> Field:
     defaults = {
         "description": PQS_SET_ID,
@@ -114,9 +141,146 @@ def ComplexSymmetryNumberField(**kwargs) -> Field:
     return Field(**{**defaults, **kwargs})
 
 
+def SymmetryOperationField(**kwargs) -> Field:
+    defaults = {
+        "description": SYMMETRY_OPERATION,
+        "examples": ["x,y,z", "-X-1,Y,-Z+1/2", "X,Y,Z"],
+    }
+    return Field(**{**defaults, **kwargs})
+
+
+def SymmetryIdField(**kwargs) -> Field:
+    defaults = {
+        "description": SYMMETRY_ID,
+        "examples": ["0_555", "1_555", "3_455"],
+    }
+    return Field(**{**defaults, **kwargs})
+
+
 def TotalInterfacesField(**kwargs) -> Field:
     defaults = {
         "description": INTERFACE_TOTAL,
         "examples": [0, 1, 5, 58],
     }
     return Field(**{**defaults, **kwargs})
+
+
+def InterfaceIdField(**kwargs) -> Field:
+    defaults = {
+        "description": INTERFACE_NUMBER,
+        "examples": [1, 2, 3, 10],
+    }
+    return Field(**{**defaults, **kwargs})
+
+
+def InterfaceTypeField(**kwargs) -> Field:
+    defaults = {
+        "description": INTERFACE_TYPE,
+        "examples": [1, 2, 5],
+    }
+    return Field(**{**defaults, **kwargs})
+
+
+def ComplexSignificanceScoreField(**kwargs) -> Field:
+    defaults = {
+        "default": None,
+        "description": INTERFACE_CSS,
+        "examples": [1.0, 0.8, 0.5],
+    }
+    return Field(**{**defaults, **kwargs})
+
+
+def MoleculeClassField(**kwargs) -> Field:
+    defaults = {
+        "description": MOLECULE_CLASS,
+        "examples": ["Protein", "DNA", "RNA", "Ligand"],
+    }
+    return Field(**{**defaults, **kwargs})
+
+
+def PValueField(**kwargs) -> Field:
+    defaults = {
+        "description": INTERFACE_P_VALUE,
+        "examples": [0.01, 0.05, 0.1, 0.9],
+    }
+    return Field(**{**defaults, **kwargs})
+
+
+def InterfaceNumAtomsField(**kwargs) -> Field:
+    defaults = {
+        "description": INTERFACE_N_ATOMS,
+        "examples": [100, 200, 325],
+    }
+    return Field(**{**defaults, **kwargs})
+
+
+def InterfaceNumResiduesField(**kwargs) -> Field:
+    defaults = {
+        "description": INTERFACE_N_RESIDUES,
+        "examples": [10, 25, 50],
+    }
+    return Field(**{**defaults, **kwargs})
+
+
+def InterfaceAreaField(**kwargs) -> Field:
+    defaults = {
+        "description": INTERFACE_AREA,
+        "examples": [150.5, 300.75, 12.0],
+    }
+    return Field(**{**defaults, **kwargs})
+
+
+def InterfaceSolvationEnergyField(**kwargs) -> Field:
+    defaults = {
+        "description": INTERFACE_SOLVATION_ENERGY,
+        "examples": [-18.2, -5.5, -10.0, -2.3],
+    }
+    return Field(**{**defaults, **kwargs})
+
+
+def ComponentTotalSurfaceAreaField(**kwargs) -> Field:
+    defaults = {
+        "description": ISOLATED_COMPONENT_ASA,
+        "examples": [11112.6],
+    }
+    return Field(**{**defaults, **kwargs})
+
+
+def ComponentIsolatedSolvationEnergyField(**kwargs) -> Field:
+    defaults = {
+        "description": SOLVATION_ENERGY_ISOLATED_STRUCTURE,
+        "examples": [-220.0],
+    }
+    return Field(**{**defaults, **kwargs})
+
+
+def ComponentTotalAtomsField(**kwargs) -> Field:
+    defaults = {
+        "description": COMPONENT_TOTAL_ATOMS,
+        "examples": [1846],
+    }
+    return Field(**{**defaults, **kwargs})
+
+
+def ComponentTotalResiduesField(**kwargs) -> Field:
+    defaults = {
+        "description": COMPONENT_TOTAL_RESIDUES,
+        "examples": [248],
+    }
+    return Field(**{**defaults, **kwargs})
+
+
+def ComponentNumSurfaceAtomsField(**kwargs) -> Field:
+    defaults = {
+        "description": N_COMPONENT_SURFACE_ATOMS,
+        "examples": [500, 1000, 1500],
+    }
+    return Field(**{**defaults, **kwargs})
+
+
+def ComponentNumSurfaceResiduesField(**kwargs) -> Field:
+    defaults = {
+        "description": N_COMPONENT_SURFACE_RESIDUES,
+        "examples": [50, 100, 150],
+    }
+    return Field(**{**defaults, **kwargs})