dihedral |
index |
Helper module to compute torsion angle values.
The dihedral angle is that defined by atoms a0, a1, a2 and a3:
a3
/
a1--a2
/
a0
A dihedral angle is represented by the class Dihedral:
Constructor:
Dihedral(a0, a1, a2, a3)
The arguments specify the four atoms in the dihedral angle. Each
argument is an atom.Atom object, an atomSel.AtomSel object or
simply a string with an X-PLOR language atom selection.
Methods:
value()
Return the value of the dihedral angle (in radians).
derivs()
Return the value of the gradient of the dihedral angle for the four
atoms. The return value is a tuple:
(dPhidAtom0, dPhidAtom1, dPhidAtom2, dPhidAtom3)
where dPhidAtomx (x = 0-3) is a vec3.Vec3 object with the x,y,z
partial derivatives of the dihedral angle at the coordinates of atom
ax.
atom0(), atom1(), atom2(), atom3()
Return the requested atom (an atom.Atom object).
# This file was automatically generated by SWIG (http://www.swig.org).
# Version 4.0.2
#
# Do not make changes to this file unless you know what you are doing--modify
# the SWIG interface file instead.
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