r6983 - /branches/rdc_analysis/maths_fns/rdc.py -- July 25, 2008 - 14:48

Author: bugman
Date: Fri Jul 25 14:48:34 2008
New Revision: 6983

URL: http://svn.gna.org/viewcvs/relax?rev=6983&view=rev
Log:
The dipolar constant is now accepted by the RDC functions.


Modified:
    branches/rdc_analysis/maths_fns/rdc.py

Modified: branches/rdc_analysis/maths_fns/rdc.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/rdc_analysis/maths_fns/rdc.py?rev=6983&r1=6982&r2=6983&view=diff
==============================================================================
--- branches/rdc_analysis/maths_fns/rdc.py (original)
+++ branches/rdc_analysis/maths_fns/rdc.py Fri Jul 25 14:48:34 2008
@@ -27,7 +27,7 @@
 from numpy import dot, sum
 
 
-def ave_rdc_5D(vect, K, A, weights=None):
+def ave_rdc_5D(dj, vect, K, A, weights=None):
     """Calculate the average RDC for an ensemble set of XH bond vectors, 
using the 5D notation.
 
     This function calculates the average RDC for a set of XH bond vectors 
from a structural
@@ -48,6 +48,8 @@
         RDC_ik(theta) = (x**2 - z**2)Axx + (y**2 - z**2)Ayy + 2x.y.Axy + 
2x.z.Axz + 2y.z.Ayz.
 
 
+    @param dj:          The dipolar constant for spin j.
+    @type dj:           float
     @param vect:        The unit XH bond vector matrix.  The first dimension 
corresponds to the
                         structural index, the second dimension is the 
coordinates of the unit
                         vector.
@@ -84,10 +86,10 @@
         val = val + c * (vect[k,0]**2 - vect[k,2]**2)*A[0] + (vect[k,1]**2 - 
vect[k,2]**2)*A[1] + 2.0*vect[k,0]*vect[k,1]*A[2] + 
2.0*vect[k,0]*vect[k,2]*A[3] + 2.0*vect[k,1]*vect[k,2]*A[4]
 
     # Return the average RDC.
-    return val
-
-
-def ave_rdc_tensor(vect, K, A, weights=None):
+    return dj * val
+
+
+def ave_rdc_tensor(dj, vect, K, A, weights=None):
     """Calculate the ensemble average RDC, using the 3D tensor.
 
     This function calculates the average RDC for a set of XH bond vectors 
from a structural
@@ -130,6 +132,8 @@
         - r is the distance between the two spins.
 
 
+    @param dj:          The dipolar constant for spin j.
+    @type dj:           float
     @param vect:        The unit XH bond vector matrix.  The first dimension 
corresponds to the
                         structural index, the second dimension is the 
coordinates of the unit
                         vector.
@@ -166,7 +170,7 @@
         val = val + c * dot(vect[k], dot(A, vect[k]))
 
     # Return the average RDC.
-    return val
+    return dj * val
 
 
 def ave_rdc_tensor_dDij_dAmn(dj, vect, N, dAi_dAmn, weights=None):