def getPhi(self):
""" compute PHI C(i-1),N(i),CA(i),c(i) """
if self.getPrevious() is not None:
from mglutil.math.torsion import torsion
prevResidueAtoms = self.getPrevious().atoms
names = prevResidueAtoms.name
idx= names.index('C')
at1 = prevResidueAtoms[idx]
names = self.atoms.name
idx=names.index('N') ; at2 = self.atoms[idx]
idx=names.index('CA'); at3 = self.atoms[idx]
idx=names.index('C') ; at4 = self.atoms[idx]
self.phi = torsion(at1.coords, at2.coords,
at3.coords, at4.coords)
return self.phi
def getPsi(self):
""" compute PSI N(i),CA(i),C(i),N(i+1) """
if self.getNext() is not None:
from mglutil.math.torsion import torsion
names = self.atoms.name
idx=names.index('N') ; at1 = self.atoms[idx]
idx=names.index('CA'); at2 = self.atoms[idx]
idx=names.index('C') ; at3 = self.atoms[idx]
nextResidueAtoms = self.getNext().atoms
names = nextResidueAtoms.name
idx= names.index('N')
at4 = nextResidueAtoms[idx]
self.psi = torsion(at1.coords, at2.coords,
at3.coords, at4.coords)
return self.psi
