/ . / PipesAndPlanks / base.py
Functions
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getEndNormals
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getEndNormals (
c0,
c1,
c2,
)
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displayStrands
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displayStrands (
mol,
color,
fixedWidth,
width,
fixedThickness,
thickness,
split,
splitRatio,
)
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minimizeTwist
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minimizeTwist (
d,
nn,
nb,
on,
ob,
)
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showTurn
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showTurn (
turn,
color,
width,
thickness,
)
Create a VRML node representing a turn
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showHelix
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showHelix (
helix,
color,
fixedRadius,
radius,
split,
splitRatio,
)
Create a VRML node representing a helix
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findTurns
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findTurns ( mol )
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findHelices
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findHelices ( mol )
Find helices and sheets in model
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addEdges
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addEdges (
edges,
offsets,
coord,
normal,
binormal,
)
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determinant
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determinant ( mat )
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deinitialize
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deinitialize ()
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initialize
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initialize ()
initialize and deinitialize are called before
and after calls to displayHelices, displayStrands
and displayTurns. displayTurns should be called
last because it uses data populated by the first
two routines.
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splitResidues
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splitResidues ( residues, atomNames )
Split a list of residues by finding the pair that has
the most divergent axes
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matrixNormalize
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matrixNormalize ( m )
Chimera is very picky about its matrices
Routine below normalizes a 3x3 matrix to the acceptable tolerance
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displayTurns
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displayTurns (
mol,
color,
width,
thickness,
)
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getInteriorNormals
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getInteriorNormals (
c0,
cb,
ca,
)
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parametricVars
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parametricVars (
base,
axes,
c,
)
Compute the parametric variables from "base" to "c" using orthonormal
bases of "axes"
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displayHelices
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displayHelices (
mol,
color,
fixedRadius,
radius,
split,
splitRatio,
)
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findStrands
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findStrands ( mol )
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showStrand
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showStrand (
strand,
color,
fixedWidth,
width,
fixedThickness,
thickness,
split,
splitRatio,
)
Create a VRML node representing a sheet
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findAxes
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findAxes ( resList, atomNames )
Calculate orthonormal basis vectors from the eigenvectors of
the moment of inertia tensor of a set of coordinates moment of inertia tensor components for an atom are:
I[i,j] = mass (r r * delta[i,j] - r[i] * r[j]
where
r = vector from center of mass to this atom
delta = delta function (1 if i == j, 0 otherwise)
See Kroto, H.W., Molecular Rotation Spectra, John Wiley and Sons, 1975, p 19
or http://www.phys.ufl.edu/~avery/course/3062_f96/home4/home4.htm
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