Package schrodinger :: Package application :: Package matsci :: Module amorphous :: Class Box

Class Box

object --+
         |
        Box

Known Subclasses:

BoxWithInnerHull

Class that defines the region a new structure may be placed in

Instance Methods

[hide private]

__init__(self, vertices)
Create a box object

(float, float)

getMinMax(self, axis)
Get the min and max values for axis

float

getLargestSpan(self)
Get the largest span of the box in the X, Y or Z direction

numpy.array

getCentroid(self)
Get the centroid of the box

list

getPointInBox(self)
Get a point in a random position in the box

bool

isPointInBox(self, point)
Is the given point inside the box

list

getTranslationToBox(self, point)
Return a vector that translates the mirror image of a point inside the box

isValidPoint(self, point)
Check if point is a valid point - the default implementation just returns True.

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

Class Variables

[hide private]

AXES = [0, 1, 2]

X = 0
hash(x)

Y = 1

Z = 2

Properties

[hide private]

Inherited from object: __class__

Method Details

[hide private]

init(self, vertices)
(Constructor)

Create a box object

Parameters:

vertices (list) - A six item list that defines the min and max value of X, Y and Z. The six values in order are: Xmin, Xmax, Ymin, Ymax, Zmin, Zmax

Overrides: object.__init__

getMinMax(self, axis)

Get the min and max values for axis

Parameters:

axis (int) - One of the class constants X, Y or Z

Returns: (float, float)

The min and max value for the requested axis

getLargestSpan(self)

Get the largest span of the box in the X, Y or Z direction

Returns: float: The largest span (delta between the min and max value)

getCentroid(self)

Get the centroid of the box

Returns: numpy.array: The centoid of the box - a numpy array of 3 items (x, y, z)

getPointInBox(self)

Get a point in a random position in the box

Returns: list: [x, y, z] coordinates of a random point in the box

isPointInBox(self, point)

Is the given point inside the box

Parameters:

point (iterable) - An iterable of length 3 floats that gives the x, y and z values of the point in question

Returns: bool

Whether the point falls within the box

getTranslationToBox(self, point)

Return a vector that translates the mirror image of a point inside the box

Parameters:

point (iterable) - An iterable of length 3 floats that gives the x, y and z values of the point in question

Returns: list

A list of 3 floats that gives the x, y and z coordinates of the mirror image of point that lies within the box

isValidPoint(self, point)

Check if point is a valid point - the default implementation just returns True. Subclasses may use this to weed out points that violate custom box conditions

Class Box

__init__(self, vertices) (Constructor)

getMinMax(self, axis)

getLargestSpan(self)

getCentroid(self)

getPointInBox(self)

isPointInBox(self, point)

getTranslationToBox(self, point)

isValidPoint(self, point)

init(self, vertices)
(Constructor)