Package Volume :: Package Operators :: Module spheres2Voxels

Module spheres2Voxels

Classes

SphereMask
Build a discrete grid of voxels representing a sphere

discreteSpheres
build a 3D grid with 1 inside an on the spheres, and 0 outside Centers are the centers of the spheres and radii a list of radii.

Variables

[hide private]

mols = Read('1crn.pdb')

radii = mols [0].defaultRadii()

maxr = max(radii)

coords = mols.chains.residues.atoms.coords [:]

mini = min(map(lambda x: x [0], coords)), min(map(lambda x:...

maxi = max(map(lambda x: x [0], coords)), max(map(lambda x:...

padding = 10

minimum = map(lambda i: int(mini [i]-maxr)-padding, [0, 1, 2])

maximum = map(lambda i: int(maxi [i]+ maxr+ 1)+ padding, [0, 1...

delta = [maximum [0]-minimum [0], maximum [1]-minimum [1], m...

dcpk = discreteCPK(coords, radii, 0.5, minimum, [delta [0]*...

Variables Details

[hide private]

mols

None

Value:

Read('1crn.pdb')

radii

None

Value:

mols [0].defaultRadii()

maxr

None

Value:

max(radii)

coords

None

Value:

mols.chains.residues.atoms.coords [:]

mini

None

Value:

min(map(lambda x: x [0], coords)), min(map(lambda x: x [1], coords)), 
min(map(lambda x: x [2], coords))

maxi

None

Value:

max(map(lambda x: x [0], coords)), max(map(lambda x: x [1], coords)), 
max(map(lambda x: x [2], coords))

padding

None

Value:

minimum

None

Value:

map(lambda i: int(mini [i]-maxr)-padding, [0, 1, 2])

maximum

None

Value:

map(lambda i: int(maxi [i]+ maxr+ 1)+ padding, [0, 1, 2])

delta

None

Value:

[maximum [0]-minimum [0], maximum [1]-minimum [1], maximum [2]-minimum
 [2]]

dcpk

None

Value:

discreteCPK(coords, radii, 0.5, minimum, [delta [0]* 2, delta [1]* 2, 
delta [2]* 2])