Hi Amin, As Elaine alluded to, the code for changing phi/psi is a lot simpler than what was necessary in 2005. In particular you can just assign a value to the phi or psi attribute to change it. Therefore in your script, the loop would just be: for res in mol.residues: if res.phi is not None: res.phi = -res.phi --Eric Eric Pettersen UCSF Computer Graphics Lab On Feb 8, 2014, at 11:03 AM, amin@imtech.res.in wrote:
Dear Chimera users,
I am trying to write a script to change the phi and psi angle of a peptide. I am trying to adapt the code from http://plato.cgl.ucsf.edu/pipermail/chimera-users/2005-September/000456.html . I am trying to invert the angles so I am multiplying the angles by -1. My code is
import chimera
from chimera import selection, UserError, BondRot, replyobj
opened = chimera.openModels.open('fun.pdb') mol = opened[0] RES_LIST = mol.residues for res in mol.residues: b = str(res.phi) if b != 'None': c = -1*float(b) atomsMap = res.atomsMap N = atomsMap['N'][0] CA = atomsMap['CA'][0] C = atomsMap['C'][0] CAmap = CA.bondsMap phiBond = CAmap[N] psiBond = CAmap[C] phiAnchor = N psiAnchor = CA phi = BondRot(phiBond) phi.setAngle(c, phiAnchor)
When I run this script i get the error
phi.setAngle(c, phiAnchor) AttributeError: '_molecule.BondRot' object has no attribute 'setAngle'
Can someone please help me with this?
Warm regards.
Amin.
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