Package schrodinger :: Package application :: Package matsci :: Module shapes :: Class Parallelepiped

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Class Parallelepiped

      object --+    
               |    
ConvexPolyhedron --+
                   |
                  Parallelepiped

Class to manage a parallelepiped.

Instance Methods

__init__(self, a_param, b_param, c_param, alpha_param, beta_param, gamma_param, center=ORIGIN, ref_face_idx=1, ref_face_normal_along=Z_AXIS, ref_edge_idx=1, ref_edge_along=X_AXIS)
Create an instance.

numpy.array, numpy.array, numpy.array, numpy.array

getLatticeVectors(self)
Get the origin and lattice vectors of the specified parallelepiped.

list of numpy.array

getParallelepipedVertices(self, origin, a_vec, b_vec, c_vec)
Get the vertices of the specified parallelepiped.

float

getVolume(self, a_vec, b_vec, c_vec)
Return the volume.

Inherited from ConvexPolyhedron: addAlignmentAxesToTemplate, addNormalsToTemplate, addPointsToTemplate, addSegmentPlaneIntersectionsToTemplate, alignPolyhedron, allFacesIntersected, getFaces, getReferenceFaces, getSegmentPlaneIntersections, getSurfaceArea, getVertices, makeTemplate, pointInside, translateVertices, updateShape

Inherited from object: __delattr__, __format__, __getattribute__, __hash__, __new__, __reduce__, __reduce_ex__, __repr__, __setattr__, __sizeof__, __str__, __subclasshook__

Class Variables

NAME = 'parallelepiped'

DEFAULT = [5.0, 10.0, 12.0, 60.0, 45.0, 80.0]

DESCRIPTION = ['edge a length', 'edge b length', 'edge c lengt...

TYPE = 'prism'

INDICES = [[1, 4, 3, 2], [5, 1, 2, 6], [4, 8, 7, 3], [8, 5, 6,...

NUM_UNIQUE_EDGES = 2

NUM_UNIQUE_FACES = 3

Properties

Inherited from object: __class__

Method Details

init(self, a_param, b_param, c_param, alpha_param, beta_param, gamma_param, center=ORIGIN, ref_face_idx=1, ref_face_normal_along=Z_AXIS, ref_edge_idx=1, ref_edge_along=X_AXIS)
(Constructor)

Create an instance.

Parameters:

a_param (float) - the length of the parallelepiped along edge a
b_param (float) - the length of the parallelepiped along edge b
c_param (float) - the length of the parallelepiped along edge c
alpha_param (float) - the angle between edges b and c
beta_param (float) - the angle between edges a and c
gamma_param (float) - the angle between edges a and b
center (numpy.array) - the center of the polyhedron
ref_face_idx (int) - specifies which of this polyhedron's available reference faces (symmetry unique faces sorted by decreasing area) to use in the alignment
ref_face_normal_along (numpy.array triple) - specifies the vector along which the reference face normal will be aligned
ref_edge_idx (int) - specifies which of the reference faces available reference edges (symmetry unique edges sorted by decreasing length) to use in the alignment
ref_edge_along (numpy.array triple) - specifies the vector along which the reference edge will be aligned

Overrides: object.__init__

getLatticeVectors(self)

Get the origin and lattice vectors of the specified parallelepiped.

Returns: numpy.array, numpy.array, numpy.array, numpy.array: the origin and lattice vectors of the parallelepiped

getParallelepipedVertices(self, origin, a_vec, b_vec, c_vec)

Get the vertices of the specified parallelepiped.

Parameters:

origin (numpy.array) - the point of origin of the lattic vectors
a_vec (numpy.array) - the a lattice vector
b_vec (numpy.array) - the b lattice vector
c_vec (numpy.array) - the c lattice vector

Returns: list of numpy.array

the vertices of the parallelepiped

getVolume(self, a_vec, b_vec, c_vec)

Return the volume.

Parameters:

a_vec (numpy.array) - the a lattice vector
b_vec (numpy.array) - the b lattice vector
c_vec (numpy.array) - the c lattice vector

Returns: float

volume in cubic Angstrom

Class Variable Details

DESCRIPTION

Value:

['edge a length', 'edge b length', 'edge c length', 'edge-edge b-c ang
le', 'edge-edge a-c angle', 'edge-edge a-b angle']

INDICES

Value:

[[1, 4, 3, 2], [5, 1, 2, 6], [4, 8, 7, 3], [8, 5, 6, 7], [8, 4, 1, 5],
 [6, 2, 3, 7]]