Author: bugman Date: Sun Oct 29 06:10:07 2006 New Revision: 2693 URL: http://svn.gna.org/viewcvs/relax?rev=2693&view=rev Log: Because of the diffusion tensor symmetry, the axes where extended in both the pos and neg directions. Modified: branches/tensor_pdb/generic_fns/pdb.py Modified: branches/tensor_pdb/generic_fns/pdb.py URL: http://svn.gna.org/viewcvs/relax/branches/tensor_pdb/generic_fns/pdb.py?rev=2693&r1=2692&r2=2693&view=diff ============================================================================== --- branches/tensor_pdb/generic_fns/pdb.py (original) +++ branches/tensor_pdb/generic_fns/pdb.py Sun Oct 29 06:10:07 2006 @@ -262,12 +262,18 @@ # The Dpar vector. Dpar_vect = self.relax.data.diff[self.run].Dpar_unit * self.relax.data.diff[self.run].Dpar * scale - # Position relative to the center of mass. + # The negative Dpar vector. + Dpar_vect_neg = -Dpar_vect + + # Position of both vectors relative to the center of mass. Dpar_vect = R + Dpar_vect + Dpar_vect_neg = R + Dpar_vect_neg # Add the atom and connect it to the center of mass. self.atom_add(atom_id='Dpar', element='C', pos=Dpar_vect) + self.atom_add(atom_id='Dpar_neg', element='C', pos=Dpar_vect_neg) self.atom_connect(atom_id='Dpar', bonded_id='R') + self.atom_connect(atom_id='Dpar_neg', bonded_id='R') # Print out. print " Scaling factor: " + `scale` @@ -284,18 +290,32 @@ Dy_vect = self.relax.data.diff[self.run].Dy_unit * self.relax.data.diff[self.run].Dy * scale Dz_vect = self.relax.data.diff[self.run].Dz_unit * self.relax.data.diff[self.run].Dz * scale + # The negative Dx, Dy, and Dz vectors. + Dx_vect_neg = -Dx_vect + Dy_vect_neg = -Dy_vect + Dz_vect_neg = -Dz_vect + # Positions relative to the center of mass. Dx_vect = R + Dx_vect Dy_vect = R + Dy_vect Dz_vect = R + Dz_vect + Dx_vect_neg = R + Dx_vect_neg + Dy_vect_neg = R + Dy_vect_neg + Dz_vect_neg = R + Dz_vect_neg # Add the atoms and connect them to the center of mass. self.atom_add(atom_id='Dx', element='C', pos=Dx_vect) self.atom_add(atom_id='Dy', element='C', pos=Dy_vect) self.atom_add(atom_id='Dz', element='C', pos=Dz_vect) + self.atom_add(atom_id='Dx_neg', element='C', pos=Dx_vect_neg) + self.atom_add(atom_id='Dy_neg', element='C', pos=Dy_vect_neg) + self.atom_add(atom_id='Dz_neg', element='C', pos=Dz_vect_neg) self.atom_connect(atom_id='Dx', bonded_id='R') self.atom_connect(atom_id='Dy', bonded_id='R') self.atom_connect(atom_id='Dz', bonded_id='R') + self.atom_connect(atom_id='Dx_neg', bonded_id='R') + self.atom_connect(atom_id='Dy_neg', bonded_id='R') + self.atom_connect(atom_id='Dz_neg', bonded_id='R') # Print out. print " Scaling factor: " + `scale`