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List:       relax-commits
Subject:    r2693 - /branches/tensor_pdb/generic_fns/pdb.py
From:       edward.dauvergne () domain ! hid
Date:       2006-10-29 5:10:10
Message-ID: E1Ge2w0-0007ux-1v () domain ! hid
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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`


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