chore: add vector3d

Author: VsevolodX

src/py/mat3ra/code/constants.py

@@ -1,5 +1,7 @@
 from math import pi
 
+from mat3ra.esse.models.definitions.constants import FundamentalConstants
+
 
 class Coefficients:
     # Same as used in: JS/TS
@@ -13,18 +15,19 @@ class Coefficients:
     # and originally taken from https://github.com/hplgit/physical-quantities/blob/master/PhysicalQuantities.py
 
     # Internal, for convenience purposes
-    _c = 299792458.0  # speed of light, m/s
-    _mu0 = 4.0e-7 * pi  # permeability of vacuum
-    _eps0 = 1 / _mu0 / _c**2  # permittivity of vacuum
-    _Grav = 6.67259e-11  # gravitational constant
-    _hplanck = 6.6260755e-34  # Planck constant, J s
-    _hbar = _hplanck / (2 * pi)  # Planck constant / 2pi, J s
-    _e = 1.60217733e-19  # elementary charge
-    _me = 9.1093897e-31  # electron mass
+    _c = FundamentalConstants.c  # speed of light, m/s
+    _Grav = FundamentalConstants.G  # gravitational constant
+    _hplanck = FundamentalConstants.h  # Planck constant, J s
+    _e = FundamentalConstants.e  # elementary charge
+    _me = FundamentalConstants.me  # electron mass
+    _mu0 = 4.0e-7 * pi  # permeability of vacuum, atomic units
+
     _mp = 1.6726231e-27  # proton mass
     _Nav = 6.0221367e23  # Avogadro number
     _k = 1.380658e-23  # Boltzmann constant, J/K
     _amu = 1.6605402e-27  # atomic mass unit, kg
+    _eps0 = 1 / _mu0 / _c**2  # permittivity of vacuum
+    _hbar = _hplanck / (2 * pi)  # Planck constant / 2pi, J s
 
     # External
     BOHR = 4e10 * pi * _eps0 * _hbar**2 / _me / _e**2  # Bohr radius in angstrom

src/py/mat3ra/code/vector.py

@@ -0,0 +1,16 @@
+from typing import List
+
+from mat3ra.esse.models.core.abstract.point import PointSchema as Vector3DSchema
+from mat3ra.utils.mixins import RoundNumericValuesMixin
+from pydantic import model_serializer
+
+
+class Vector3D(Vector3DSchema):
+    pass
+
+
+class RoundedVector3D(RoundNumericValuesMixin, Vector3D):
+    @model_serializer
+    def to_dict(self, skip_rounding: bool = False) -> List[float]:
+        rounded_value = self.round_array_or_number(self.root) if not skip_rounding else self.root
+        return Vector3D(root=rounded_value).model_dump()

tests/py/unit/test_vector.py

@@ -0,0 +1,37 @@
+from mat3ra.code.vector import RoundedVector3D, Vector3D
+
+VECTOR_FLOAT = [1.234567890, 2.345678901, 3.456789012]
+VECTOR_FLOAT_ROUNDED_4 = [1.2346, 2.3457, 3.4568]
+VECTOR_FLOAT_ROUNDED_3 = [1.235, 2.346, 3.457]
+
+
+def test_vector_init():
+    vector = Vector3D(root=VECTOR_FLOAT)
+    assert vector.model_dump() == VECTOR_FLOAT
+
+
+def test_vector_init_wrong_type():
+    try:
+        _ = Vector3D(root=[1, 2, "3"])
+    except Exception as e:
+        assert str(e) == "3 is not of type float"
+
+
+def test_vector_init_wrong_size():
+    try:
+        _ = Vector3D(root=[1, 2])
+        assert False
+    except Exception:
+        assert True
+
+
+def test_rounded_vector_serialization():
+    class_reference = RoundedVector3D
+    class_reference.__round_precision__ = 4
+    vector = class_reference(root=VECTOR_FLOAT)
+    assert vector.model_dump() == VECTOR_FLOAT_ROUNDED_4
+
+    class_reference = RoundedVector3D
+    class_reference.__round_precision__ = 3
+    vector = class_reference(root=VECTOR_FLOAT)
+    assert vector.model_dump() == VECTOR_FLOAT_ROUNDED_3