Remove unused MultiVector

jensengroup · Dec 16, 2023 · 9d4b59c · 9d4b59c
1 parent 83c1721
commit 9d4b59c
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diff --git a/propka/lib.py b/propka/lib.py
@@ -357,21 +357,3 @@ def make_tidy_atom_label(name, element):
         else:  # The element should occupy the two first chars
             label = '{0:<4s}'.format(name)
     return label
-
-
-def get_sorted_configurations(configuration_keys):
-    """Extract and sort configurations.
-
-    Args:
-        configuration_keys:  list of configuration keys
-    Returns:
-        list of configurations
-    """
-    configurations = list(configuration_keys)
-    configurations.sort(key=configuration_compare)
-    return configurations
-
-
-def configuration_compare(conf):
-    """TODO - figure out what this function does."""
-    return 100*int(conf[1:-2]) + ord(conf[-1])
diff --git a/propka/vector_algebra.py b/propka/vector_algebra.py
@@ -7,7 +7,6 @@
 import logging
 import math
 from typing import Optional, Protocol, Union
-from propka.lib import get_sorted_configurations
 
 
 _LOGGER = logging.getLogger(__name__)
@@ -296,146 +295,3 @@ def rotate_atoms_around_y_axis(theta: float) -> Matrix4x4:
         a43i=0.0,
         a44i=1.0
         )
-
-
-class MultiVector:
-    """Collection of vectors for multiple configurations of atoms.
-
-    TODO - this class does not appear to be used or covered by tests
-    """
-
-    def __init__(self, atom1=None, atom2=None):
-        """Initialize with atom configurations.
-
-        Args:
-            atom1:  first atom to define vector
-            atom2:  second atom to define vector
-        """
-        self.vectors = []
-        self.keys = []
-        self.result = None
-        # store vectors for all configurations of atoms
-        if atom1 is not None:
-            self.keys = get_sorted_configurations(atom1.configurations.keys())
-            if atom2 is not None:
-                keys2 = get_sorted_configurations(atom2.configurations.keys())
-                if self.keys != keys2:
-                    str_ = ('Cannot make multi vector: Atomic configurations '
-                            'mismatch for\n   {0:s}\n   {1:s}\n'.format(
-                                atom1, atom2))
-                    raise KeyError(str_)
-            for key in self.keys:
-                atom1.setConfiguration(key)
-                if atom2 != 0:
-                    atom2.setConfiguration(key)
-                vec = Vector(atom1=atom1, atom2=atom2)
-                self.vectors.append(vec)
-
-    def __getattribute__(self, name):
-        try:
-            return object.__getattribute__(self, name)
-        except AttributeError:
-            return self.do_job(name)
-
-    def __str__(self):
-        res = ''
-        for i, key in enumerate(self.keys):
-            res += '{0:s} {1:s}\n'.format(key, self.vectors[i])
-        return res
-
-    def do_job(self, job):
-        """Append vectors to configuration.
-
-        Args:
-            job:  name of function to apply to vectors
-        Returns:
-            TODO - figure out what this is
-        """
-        self.result = MultiVector()
-        for i, vector in enumerate(self.vectors):
-            func = getattr(vector, job)
-            self.result.vectors.append(func())
-            self.result.keys.append(self.keys[i])
-        return self.get_result
-
-    @property
-    def get_result(self):
-        """Return the latest result."""
-        return self.result
-
-    def generic_operation(self, operation, other):
-        """Perform a generic operation between two MultiVector objects.
-
-        Args:
-            operation:  operation to perform (string)
-            other:  other MultiVector object
-        """
-        if self.keys != other.keys:
-            raise 'Incompatible keys'
-        self.result = MultiVector()
-        for i in range(len(self.vectors)):
-            self.result.vectors.append(
-                # TODO - eliminate eval() or entire class
-                eval(
-                    'self.vectors[{0:d}] {1:s} other.vectors[{2:d}]'.format(
-                        i, operation, i)))
-            self.result.keys.append(self.keys[i])
-
-    def __add__(self, other):
-        self.generic_operation('+', other)
-        return self.result
-
-    def __sub__(self, other):
-        self.generic_operation('-', other)
-        return self.result
-
-    def __mul__(self, other):
-        self.generic_operation('*', other)
-        return self.result
-
-    def __pow__(self, other):
-        self.generic_operation('**', other)
-        return self.result
-
-    @staticmethod
-    def generic_self_operation(_):
-        """TODO - delete this."""
-        return
-
-    def __neg__(self):
-        self.generic_operation('*', -1.0)
-        return self.result
-
-    def rescale(self, new_length):
-        """Rescale multi-vector to new length.
-
-        Args:
-            new_length:  new length for multi-vector
-        Result:
-            MultiVector object
-        """
-        self.result = MultiVector()
-        for i, vector in enumerate(self.vectors):
-            self.result.vectors.append(vector.rescale(new_length))
-            self.result.keys.append(self.keys[i])
-        return self.res
-
-
-def rotate_multi_vector_around_an_axis(theta, axis, vec):
-    """Rotate a multi-vector around an axis.
-
-    NOTE - both axis ans v must be MultiVectors.
-
-    Args:
-        theta:  angle (in radians)
-        axis:  multi-vector axis
-        vec:  multi-vector vector
-    """
-    if axis.keys != vec.keys:
-        raise 'Incompatible keys in rotate MultiVector'
-    res = MultiVector()
-    for i, key in enumerate(vec.keys):
-        res.vectors.append(rotate_vector_around_an_axis(
-            theta, axis.vectors[i], vec.vectors[i]))
-        res.keys.append(key)
-    return res