Author: bugman
Date: Mon Oct 28 15:52:17 2013
New Revision: 21282
URL: http://svn.gna.org/viewcvs/relax?rev=21282&view=rev
Log:
Created the new relax_disp.insignificance user function.
This will be used to deselect all spins whereby the maximum difference in all
its dispersion curves
is below a certain cutoff.
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=21282&r1=21281&r2=21282&view=diff
==============================================================================
--- branches/relax_disp/specific_analyses/relax_disp/disp_data.py (original)
+++ branches/relax_disp/specific_analyses/relax_disp/disp_data.py Mon Oct 28
15:52:17 2013
@@ -45,6 +45,7 @@
from pipe_control import pipes
from pipe_control.mol_res_spin import exists_mol_res_spin_data, return_spin,
spin_loop
from pipe_control.result_files import add_result_file
+from pipe_control.selection import desel_spin
from pipe_control.spectrum import check_spectrum_id
from specific_analyses.relax_disp.checks import check_exp_type,
check_mixed_curve_types
from specific_analyses.relax_disp.variables import EXP_TYPE_CPMG,
EXP_TYPE_DESC_CPMG, EXP_TYPE_DESC_DQ_CPMG, EXP_TYPE_DESC_R1RHO,
EXP_TYPE_DESC_MQ_CPMG, EXP_TYPE_DESC_MQ_R1RHO, EXP_TYPE_DESC_ZQ_CPMG,
EXP_TYPE_DQ_CPMG, EXP_TYPE_LIST, EXP_TYPE_LIST_CPMG, EXP_TYPE_LIST_R1RHO,
EXP_TYPE_MQ_CPMG, EXP_TYPE_MQ_R1RHO, EXP_TYPE_R1RHO, EXP_TYPE_ZQ_CPMG
@@ -417,6 +418,42 @@
return False
+def insignificance(level=0.0):
+ """Deselect all spins with insignificant dispersion profiles.
+
+ @keyword level: The R2eff/R1rho value in rad/s by which to judge
insignificance. If the maximum difference between two points on all
dispersion curves for a spin is less than this value, that spin will be
deselected.
+ @type level: float
+ """
+
+ # Number of spectrometer fields.
+ fields = [None]
+ field_count = 1
+ if hasattr(cdp, 'spectrometer_frq_count'):
+ fields = cdp.spectrometer_frq_list
+ field_count = cdp.spectrometer_frq_count
+
+ # Loop over all spins.
+ for spin, spin_id in spin_loop(return_id=True, skip_desel=True):
+ # Get all the data.
+ values, errors, missing, frqs, exp_types =
return_r2eff_arrays(spins=[spin], spin_ids=[spin_id], fields=fields,
field_count=field_count)
+
+ # The flag.
+ desel = True
+
+ # Loop over the experiments.
+ for exp_index in range(len(values)):
+ # Loop over the magnetic fields.
+ for frq_index in range(len(values[exp_index, 0])):
+ # The difference.
+ diff = values[exp_index, 0,frq_index].max() -
values[exp_index, 0,frq_index].min()
+ if diff > level:
+ desel = False
+
+ # Deselect the spin.
+ if desel:
+ desel_spin(spin_id)
+
+
def is_cpmg_exp_type(id=None):
"""Determine if the given spectrum ID corresponds to a CPMG experiment
type.
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=21282&r1=21281&r2=21282&view=diff
==============================================================================
--- branches/relax_disp/user_functions/relax_disp.py (original)
+++ branches/relax_disp/user_functions/relax_disp.py Mon Oct 28 15:52:17 2013
@@ -38,7 +38,7 @@
from pipe_control.mol_res_spin import get_spin_ids
from specific_analyses.relax_disp.catia import catia_execute, catia_input
from specific_analyses.relax_disp.cpmgfit import cpmgfit_execute,
cpmgfit_input
-from specific_analyses.relax_disp.disp_data import cpmg_frq, exp_type,
plot_disp_curves, plot_exp_curves, relax_time, spin_lock_field,
spin_lock_offset
+from specific_analyses.relax_disp.disp_data import cpmg_frq, exp_type,
insignificance, 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
@@ -344,6 +344,29 @@
uf.wizard_size = (800, 550)
uf.wizard_apply_button = False
uf.wizard_image = ANALYSIS_IMAGE_PATH + 'relax_disp_200x200.png'
+
+
+# The relax_disp.insignificance user function.
+uf = uf_info.add_uf('relax_disp.insignificance')
+uf.title = "Deselect all spins with insignificant dispersion."
+uf.title_short = "Insignificant spin deselection."
+uf.add_keyarg(
+ name = "level",
+ py_type = "float",
+ default = 2.0,
+ desc_short = "insignificance level",
+ desc = "The R2eff/R1rho value in rad/s by which to judge insignificance.
If the maximum difference between two points on all dispersion curves for a
spin is less than this value, that spin will be deselected.",
+ can_be_none = False
+)
+# Description.
+uf.desc.append(Desc_container())
+uf.desc[-1].add_paragraph("This can be used to deselect all spins which have
insignificant dispersion profiles. The insignificance value is the
R2eff/R1rho value in rad/s by which to judge the dispersion curves by. If
the maximum difference between two points on all dispersion curves for a spin
is less than this value, that spin will be deselected.")
+uf.backend = insignificance
+uf.gui_icon = "relax.spin_grey"
+uf.menu_text = "&insignificance"
+uf.wizard_size = (800, 550)
+uf.wizard_apply_button = False
+uf.wizard_image = WIZARD_IMAGE_PATH + 'deselect.png'
# The relax_disp.nessy_input user function.
r21282 - in /branches/relax_disp: specific_analyses/relax_disp/disp_data.py user_functions/relax_disp.py