pele.amber.measure

class pele.amber.measure.Measure

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class Measure:

Measure length, angle and torsion angle given Cartesian points in 3-D

Measure.norm()

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def norm(self, r1):

norm of a vector

Measure.bond()

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def bond(self, r1, r2):

r1, r2 are numpy array with x,y,z coordinates

Measure.angle()

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def angle(self, r1, r2, r3):

r1,r2,r3 are numpy array with x,y,z coordinates

return angle is between 0 and 180 degrees

Measure.torsion()

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def torsion(self, r1, r2, r3, r4):

r1,r2,r3,r4 are numpy array containing x,y,z coordinates

return angle is between 0 and 360 degrees