Author: bugman
Date: Wed Jul 17 11:02:22 2013
New Revision: 20345
URL: http://svn.gna.org/viewcvs/relax?rev=20345&view=rev
Log:
Modified the df, fA, and fB parameters to match the relax omega conventions
of dw, wA, and wB.
This follows from Paul Schanda's confirmation at
http://thread.gmane.org/gmane.science.nmr.relax.devel/4132/focus=4159.
Modified:
branches/relax_disp/lib/dispersion/ns_matrices.py
Modified: branches/relax_disp/lib/dispersion/ns_matrices.py
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/lib/dispersion/ns_matrices.py?rev=20345&r1=20344&r2=20345&view=diff
==============================================================================
--- branches/relax_disp/lib/dispersion/ns_matrices.py (original)
+++ branches/relax_disp/lib/dispersion/ns_matrices.py Wed Jul 17 11:02:22 2013
@@ -79,15 +79,15 @@
return R
-def rcpmg_2d(R2A=None, R2B=None, df=None, k_AB=None, k_BA=None):
+def rcpmg_2d(R2A=None, R2B=None, dw=None, k_AB=None, k_BA=None):
"""Definition of the 2D exchange matrix.
@keyword R2A: The transverse, spin-spin relaxation rate for state A.
@type R2A: float
@keyword R2B: The transverse, spin-spin relaxation rate for state B.
@type R2B: float
- @keyword df: FIXME - add description.
- @type df: float
+ @keyword dw: The chemical exchange difference between states A and B
in rad/s.
+ @type dw: float
@keyword k_AB: The forward exchange rate from state A to state B.
@type k_AB: float
@keyword k_BA: The reverse exchange rate from state B to state A.
@@ -96,23 +96,23 @@
@rtype: numpy rank-2, 4D array
"""
- # Parameter conversions.
- fA = 0
- fB = fA + df
+ # The omega frequencies for states A and B (state A is assumed to be at
zero frequency).
+ wA = 0.0
+ wB = wA + dw
# Create the matrix.
temp = matrix([
- [ -R2A-k_AB, -fA, k_BA, 0.0],
- [ fA, -R2A-k_AB, 0.0, k_BA],
- [ k_AB, 0.0, -R2B-k_BA, -fB],
- [ 0.0, k_AB, fB, -R2B-k_BA]
+ [ -R2A-k_AB, -wA, k_BA, 0.0],
+ [ wA, -R2A-k_AB, 0.0, k_BA],
+ [ k_AB, 0.0, -R2B-k_BA, -wB],
+ [ 0.0, k_AB, wB, -R2B-k_BA]
])
# Return the matrix.
return temp
-def rcpmg_3d(R1A=None, R1B=None, R2A=None, R2B=None, df=None, k_AB=None,
k_BA=None):
+def rcpmg_3d(R1A=None, R1B=None, R2A=None, R2B=None, dw=None, k_AB=None,
k_BA=None):
"""Definition of the 3D exchange matrix.
@keyword R1A: The longitudinal, spin-lattice relaxation rate for state
A.
@@ -123,8 +123,8 @@
@type R2A: float
@keyword R2B: The transverse, spin-spin relaxation rate for state B.
@type R2B: float
- @keyword df: FIXME - add description.
- @type df: float
+ @keyword dw: The chemical exchange difference between states A and B
in rad/s.
+ @type dw: float
@keyword k_AB: The forward exchange rate from state A to state B.
@type k_AB: float
@keyword k_BA: The reverse exchange rate from state B to state A.
@@ -133,20 +133,22 @@
@rtype: numpy rank-2, 7D array
"""
- # Parameter conversions.
- fA = 0.0
- fB = df
+ # The omega frequencies for states A and B (state A is assumed to be at
zero frequency).
+ wA = 0.0
+ wB = dw
+
+ # Recreate the populations.
pA = k_BA / (k_BA + k_AB)
pB = k_AB / (k_BA + k_AB)
# Create the matrix.
temp = matrix([
[ 0.0, 0.0, 0.0, 0.0, 0.0,
0.0, 0.0],
- [ 0.0, -R2A-k_AB, -fA, 0.0, k_BA,
0.0, 0.0],
- [ 0.0, fA, -R2A-k_AB, 0.0, 0.0,
k_BA, 0.0],
+ [ 0.0, -R2A-k_AB, -wA, 0.0, k_BA,
0.0, 0.0],
+ [ 0.0, wA, -R2A-k_AB, 0.0, 0.0,
k_BA, 0.0],
[ 2.0*R1A*pA, 0.0, 0.0, -R1A-k_AB, 0.0,
0.0, k_BA],
- [ 0.0, k_AB, 0.0, 0.0, -R2B-k_BA,
-fB, 0.0],
- [ 0.0, 0.0, k_AB, 0.0, fB,
-R2B-k_BA, 0.0],
+ [ 0.0, k_AB, 0.0, 0.0, -R2B-k_BA,
-wB, 0.0],
+ [ 0.0, 0.0, k_AB, 0.0, wB,
-R2B-k_BA, 0.0],
[ 2.0*R1B*pB, 0.0, 0.0, k_AB, 0.0,
0.0, -R1B-k_BA]
])
r20345 - /branches/relax_disp/lib/dispersion/ns_matrices.py