Author: bugman
Date: Tue Aug 27 10:18:04 2013
New Revision: 20692
URL: http://svn.gna.org/viewcvs/relax?rev=20692&view=rev
Log:
Added some more arguments to the dispersion target function class for
off-resonance R1rho models.
This is the structure for the spin-lock offsets and the tilt angles for each
spin.
Modified:
branches/relax_disp/target_functions/relax_disp.py
Modified: branches/relax_disp/target_functions/relax_disp.py
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/target_functions/relax_disp.py?rev=20692&r1=20691&r2=20692&view=diff
==============================================================================
--- branches/relax_disp/target_functions/relax_disp.py (original)
+++ branches/relax_disp/target_functions/relax_disp.py Tue Aug 27 10:18:04
2013
@@ -46,7 +46,7 @@
class Dispersion:
- def __init__(self, model=None, num_params=None, num_spins=None,
num_frq=None, num_disp_points=None, values=None, errors=None, missing=None,
frqs=None, cpmg_frqs=None, spin_lock_nu1=None, relax_time=None,
scaling_matrix=None, chemical_shifts=None):
+ def __init__(self, model=None, num_params=None, num_spins=None,
num_frq=None, num_disp_points=None, values=None, errors=None, missing=None,
frqs=None, cpmg_frqs=None, spin_lock_nu1=None, chemical_shifts=None,
spin_lock_offsets=None, tilt_angles=None, relax_time=None,
scaling_matrix=None):
"""Relaxation dispersion target functions for optimisation.
Models
@@ -97,12 +97,16 @@
@type cpmg_frqs: numpy rank-1 float array
@keyword spin_lock_nu1: The spin-lock field strengths in Hertz
for each separate dispersion point. This will be ignored for CPMG
experiments.
@type spin_lock_nu1: numpy rank-1 float array
+ @keyword chemical_shifts: The chemical shifts for all spins in the
cluster in rad/s. This is only used for off-resonance R1rho models. The
first dimension is that of the spin cluster (each element corresponds to a
different spin in the block) and the second dimension is the spectrometer
field strength. The ppm values are not used to save computation time,
therefore they must be converted to rad/s by the calling code.
+ @type chemical_shifts: numpy rank-2 float array
+ @keyword spin_lock_offsets: The structure of spin-lock offsets for
each data point. This is only used for off-resonance R1rho models. The
first dimension is the spectrometer field strength and the second is the
dispersion points.
+ @type spin_lock_offsets: numpy rank-2 float array
+ @keyword tilt_angles: The spin-lock rotating frame tilt angle
for each spin. This is only used for off-resonance R1rho models. The first
dimension is that of the spin cluster (each element corresponds to a
different spin in the block), the second dimension is the spectrometer field
strength, and the third is the dispersion points.
+ @type tilt_angles: numpy rank-3 float array
@keyword relax_time: The fixed time period for relaxation (in
seconds).
@type relax_time: float
@keyword scaling_matrix: The square and diagonal scaling matrix.
@type scaling_matrix: numpy rank-2 float array
- @keyword chemical_shifts: The chemical shifts for all spins in the
cluster in rad/s. The first dimension is that of the spin cluster (each
element corresponds to a different spin in the block) and the second
dimension is the spectrometer field strength. The ppm values are not used to
save computation time, therefore they must be converted to rad/s by the
calling code.
- @type chemical_shifts: numpy rank-2 float array
"""
# Check the args.
@@ -128,9 +132,11 @@
self.frqs = frqs
self.cpmg_frqs = cpmg_frqs
self.spin_lock_nu1 = spin_lock_nu1
+ self.chemical_shifts = chemical_shifts
+ self.spin_lock_offsets = spin_lock_offsets
+ self.tilt_angles = tilt_angles
self.relax_time = relax_time
self.scaling_matrix = scaling_matrix
- self.chemical_shifts = chemical_shifts
# Scaling initialisation.
self.scaling_flag = False
r20692 - /branches/relax_disp/target_functions/relax_disp.py