From 4e7b7d5ceec9af17b81daf8fff9792834fc8e4b0 Mon Sep 17 00:00:00 2001
From: Rosalba <rm93104@uga.edu>
Date: Mon, 15 Jul 2024 09:52:57 -0400
Subject: [PATCH] Vector typing w/o breaking changes

---
 automol/util/vector.py | 47 +++++++++++++++++++++---------------------
 1 file changed, 24 insertions(+), 23 deletions(-)

diff --git a/automol/util/vector.py b/automol/util/vector.py
index 02133476..ee49eb87 100644
--- a/automol/util/vector.py
+++ b/automol/util/vector.py
@@ -28,12 +28,12 @@ def require_vector_like(obj: Sequence | Vector):
     assert is_vector_like(obj), f"{obj} is not vector-like"
 
 
-def unit_norm(xyz: Sequence | Vector) -> float:
+def unit_norm(xyz: Sequence | Vector) -> Vector:
     """Normalize a vector (xyz) to 1.0.
 
-    Returns 0. for null vectors
+    Does nothing to null vectors
 
-    :param xyz: Vector
+    :param xyz:3D Vector
     :return: Numbers in the vector
     """
     require_vector_like(xyz)
@@ -44,7 +44,7 @@ def unit_norm(xyz: Sequence | Vector) -> float:
     return uxyz
 
 
-def unit_direction(xyz1: Sequence | Vector, xyz2: Sequence | Vector) -> float:
+def unit_direction(xyz1: Sequence | Vector, xyz2: Sequence | Vector) -> Vector:
     """Calculate a unit direction vector from `xyz1` to `xyz2`.
 
     :param xyz1: 3D vector
@@ -93,12 +93,13 @@ def are_parallel(
 
 
 def orthogonalize(
-    xyz1: Sequence | Vector, xyz2: Sequence | Vector, normalize=False
-) -> float:
+    xyz1: Sequence | Vector, xyz2: Sequence | Vector, normalize: bool = False
+) -> Vector:
     """Orthogonalize `xyz2` against `xyz1`.
     :param xyz1: 3D vector
     :param xyz2: 3D vector
-    :return: Normal unit vector.
+    :param normalize: Whether to normalize the result
+    :return: The orthoganol component.
     """
     require_vector_like(xyz1)
     require_vector_like(xyz2)
@@ -130,11 +131,11 @@ def flip_if_left_handed(
     zdir = numpy.cross(xvec, yvec)
     proj = numpy.dot(zvec, zdir)
     if proj < 0.0:
-        zvec = numpy.negative(zvec)
+        return zvec
     return tuple(map(float, zvec))
 
 
-def best_unit_perpendicular(xyzs: list[Vector]):
+def best_unit_perpendicular(xyzs: Sequence[Sequence | Vector]) -> Vector:
     """Find a vector that is perpendicular to a series of points as much as possible.
 
     For 1 point, this is an arbitrary vector.
@@ -158,11 +159,13 @@ def best_unit_perpendicular(xyzs: list[Vector]):
         _, _, vmat = numpy.linalg.svd(numpy.subtract(xyzs, xyz0))
         nvec = vmat[2, :]
 
-    nvec = tuple(map(float, nvec))
     return nvec
 
 
-def arbitrary_unit_perpendicular(xyz, orig_xyz=(0.0, 0.0, 0.0)):
+def arbitrary_unit_perpendicular(
+    xyz: Sequence | Vector,
+    orig_xyz: Sequence | Vector = (0.0, 0.0, 0.0)
+) -> Vector:
     """Determine an arbitrary perpendicular vector."""
     require_vector_like(xyz)
     require_vector_like(orig_xyz)
@@ -190,7 +193,7 @@ def unit_perpendicular(
     """
     require_vector_like(xyz1)
     require_vector_like(xyz2)
-    require_vector_like(value_if_parallel)
+    require_vector_like(orig_xyz)
     xyz1 = numpy.subtract(xyz1, orig_xyz)
     xyz2 = numpy.subtract(xyz2, orig_xyz)
     xyz3 = numpy.cross(xyz1, xyz2)
@@ -239,7 +242,7 @@ def from_internals(
     xyz2: Sequence | Vector = (0.0, 0.0, 1.0),
     dih: float = 0.0,
     xyz3: Sequence | Vector = (0.0, 1.0, 0.0),
-) -> tuple[float]:
+) -> Vector:
     """Determine the position of a point (xyz4) in Cartesian coordinates whose
     position is related to three other points (xyz1, xyz2, xyz3) via a set
     of internal coordinates.
@@ -253,16 +256,15 @@ def from_internals(
     """
     require_vector_like(xyz1)
     require_vector_like(xyz2)
+    require_vector_like(xyz3)
     local_xyz = _local_position(dist=dist, ang=ang, dih=dih)
     local_basis = _local_axes(xyz1=xyz1, xyz2=xyz2, xyz3=xyz3)
-    xyz4 = tuple(xyz1 + numpy.dot(local_xyz, local_basis))
+    xyz4 = xyz1 + numpy.dot(local_xyz, local_basis)
 
     return xyz4
 
 
-def _local_position(
-    dist: float = 0.0, ang: float = 0.0, dih: float = 0.0
-) -> tuple[float]:
+def _local_position(dist: float = 0.0, ang: float = 0.0, dih: float = 0.0) -> Vector:
     """Determine the xyz coordinates of a point in the local axis frame
     defined by a set of internal coordinates.
 
@@ -275,14 +277,14 @@ def _local_position(
     y_comp = dist * numpy.sin(ang) * numpy.cos(dih)
     z_comp = dist * numpy.cos(ang)
 
-    return (x_comp, y_comp, z_comp)
+    return numpy.array([x_comp, y_comp, z_comp])
 
 
 def _local_axes(
     xyz1: Sequence | Vector = (0.0, 0.0, 0.0),
     xyz2: Sequence | Vector = (0.0, 0.0, 1.0),
     xyz3: Sequence | Vector = (0.0, 1.0, 0.0),
-) -> tuple[float]:
+) -> Vector:
     """Determine the  local axes for defining bond, angle, dihedral from
     the Cartesian coordinates of three support atoms.
 
@@ -327,9 +329,7 @@ def angle(
 
     :param xyz1: 3D vector to point 1
     :param xyz2: 3D vector to point 2
-    :param xyz3: 3D vector to point 3
-    :Note: there is no xyz3
-    :param orig_xyz: Origin of coordinate system `xyz1` and `xyz2` are in
+    :param orig_xyz: Origin to measure the vector angle from
     :return: Angle between three atoms
     """
     require_vector_like(xyz1)
@@ -466,11 +466,12 @@ def rotate_(xyz: Vector) -> Vector:
     return rotate_
 
 
+
 # I/O
 def string(
     vec: Sequence | Vector,
     num_per_row: int | None = None,
-    val_format="{0:>8.3f}",
+    val_format: str = "{0:>8.3f}",
 ) -> str:
     """Write a vector to a string.