Author: bugman
Date: Mon Aug 26 15:34:30 2013
New Revision: 20687
URL: http://svn.gna.org/viewcvs/relax?rev=20687&view=rev
Log:
Implemented the relax_disp.spin_lock_offset user function.
This includes both the front end and the back end
specific_analyses.relax_disp.disp_data.spin_lock_offset() function.
Modified:
branches/relax_disp/specific_analyses/relax_disp/disp_data.py
branches/relax_disp/user_functions/relax_disp.py
Modified: branches/relax_disp/specific_analyses/relax_disp/disp_data.py
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/specific_analyses/relax_disp/disp_data.py?rev=20687&r1=20686&r2=20687&view=diff
==============================================================================
--- branches/relax_disp/specific_analyses/relax_disp/disp_data.py (original)
+++ branches/relax_disp/specific_analyses/relax_disp/disp_data.py Mon Aug 26
15:34:30 2013
@@ -1039,3 +1039,41 @@
print("Setting the '%s' spectrum as the reference." % spectrum_id)
else:
print("Setting the '%s' spectrum spin-lock field strength to %s
kHz." % (spectrum_id, cdp.spin_lock_nu1[spectrum_id]/1000.0))
+
+
+def spin_lock_offset(spectrum_id=None, offset=None):
+ """Set the spin-lock offset (omega_rf) for the given spectrum.
+
+ @keyword spectrum_id: The spectrum ID string.
+ @type spectrum_id: str
+ @keyword offset: The spin-lock offset (omega_rf) in ppm.
+ @type offset: int or float
+ """
+
+ # Test if the spectrum ID exists.
+ if spectrum_id not in cdp.spectrum_ids:
+ raise RelaxNoSpectraError(spectrum_id)
+
+ # Initialise the global offset data structures if needed.
+ if not hasattr(cdp, 'spin_lock_offset'):
+ cdp.spin_lock_offset = {}
+ if not hasattr(cdp, 'spin_lock_offset_list'):
+ cdp.spin_lock_offset_list = []
+
+ # Add the offset, converting to a float if needed.
+ if offset == None:
+ raise RelaxError("The offset value must be provided.")
+ cdp.spin_lock_offset[spectrum_id] = float(offset)
+
+ # The unique curves for the R2eff fitting (R1rho).
+ if cdp.spin_lock_offset[spectrum_id] not in cdp.spin_lock_offset_list:
+ cdp.spin_lock_offset_list.append(cdp.spin_lock_offset[spectrum_id])
+
+ # Sort the list.
+ cdp.spin_lock_offset_list.sort()
+
+ # Update the exponential curve count.
+ cdp.dispersion_points = len(cdp.spin_lock_offset_list)
+
+ # Printout.
+ print("Setting the '%s' spectrum spin-lock offset to %s ppm." %
(spectrum_id, cdp.spin_lock_offset[spectrum_id]))
Modified: branches/relax_disp/user_functions/relax_disp.py
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/user_functions/relax_disp.py?rev=20687&r1=20686&r2=20687&view=diff
==============================================================================
--- branches/relax_disp/user_functions/relax_disp.py (original)
+++ branches/relax_disp/user_functions/relax_disp.py Mon Aug 26 15:34:30 2013
@@ -36,7 +36,7 @@
from pipe_control.mol_res_spin import get_spin_ids
from graphics import ANALYSIS_IMAGE_PATH, WIZARD_IMAGE_PATH
from specific_analyses.relax_disp.cpmgfit import cpmgfit_execute,
cpmgfit_input
-from specific_analyses.relax_disp.disp_data import cpmg_frq,
plot_disp_curves, plot_exp_curves, relax_time, spin_lock_field
+from specific_analyses.relax_disp.disp_data import cpmg_frq,
plot_disp_curves, plot_exp_curves, relax_time, spin_lock_field,
spin_lock_offset
from specific_analyses.relax_disp.nessy import nessy_input
from specific_analyses.relax_disp.parameters import copy
from specific_analyses.relax_disp.sherekhan import sherekhan_input
@@ -624,3 +624,37 @@
uf.menu_text = "spin_lock_&field"
uf.wizard_size = (800, 500)
uf.wizard_image = ANALYSIS_IMAGE_PATH + 'relax_disp_200x200.png'
+
+
+# The relax_disp.spin_lock_offset user function.
+uf = uf_info.add_uf('relax_disp.spin_lock_offset')
+uf.title = "Set the relaxation dispersion spin-lock offset (omega_rf)."
+uf.title_short = "Spin-lock offset."
+uf.add_keyarg(
+ name = "spectrum_id",
+ py_type = "str",
+ desc_short = "spectrum ID string",
+ desc = "The spectrum ID string to associate the spin-lock offset to.",
+ wiz_element_type = 'combo',
+ wiz_combo_iter = spectrum.get_ids,
+ wiz_read_only = True
+)
+uf.add_keyarg(
+ name = "offset",
+ py_type = "num",
+ desc_short = "spin-lock offset (ppm)",
+ desc = "The spin-lock offset, omega_rf, in ppm.",
+ can_be_none = True
+)
+# Description.
+uf.desc.append(Desc_container())
+uf.desc[-1].add_paragraph("This sets the spin-lock offset, omega_rf, for the
specified R1rho spectrum in ppm.")
+# Prompt examples.
+uf.desc.append(Desc_container("Prompt examples"))
+uf.desc[-1].add_paragraph("To set a spin-lock offset of 110.0 ppm for the
spectrum 'nu1_2.1kHz_relaxT_0.010', type one of:")
+uf.desc[-1].add_prompt("relax>
relax_disp.spin_lock_offset('nu1_2.1kHz_relaxT_0.010', 110.0)")
+uf.desc[-1].add_prompt("relax>
relax_disp.spin_lock_offset(spectrum_id='nu1_2.1kHz_relaxT_0.010',
offset=110.0)")
+uf.backend = spin_lock_offset
+uf.menu_text = "spin_lock_&offset"
+uf.wizard_size = (800, 500)
+uf.wizard_image = ANALYSIS_IMAGE_PATH + 'relax_disp_200x200.png'
r20687 - in /branches/relax_disp: specific_analyses/relax_disp/disp_data.py user_functions/relax_disp.py