Author: bugman
Date: Fri Oct 25 18:42:09 2013
New Revision: 21234
URL: http://svn.gna.org/viewcvs/relax?rev=21234&view=rev
Log:
Added support for the ZQ and DQ CPMG data type to the
specific_analyses.relax_disp.disp_data module.
This is needed for the 'MQ NS CPMG 2-site' model change to 'MMQ 2-site' and
follows from the post at
http://article.gmane.org/gmane.science.nmr.relax.devel/4734.
This follows the tutorial for adding relaxation dispersion models at:
http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax#Creating_a_new_experiment_type.
Modified:
branches/relax_disp/specific_analyses/relax_disp/disp_data.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=21234&r1=21233&r2=21234&view=diff
==============================================================================
--- branches/relax_disp/specific_analyses/relax_disp/disp_data.py (original)
+++ branches/relax_disp/specific_analyses/relax_disp/disp_data.py Fri Oct 25
18:42:09 2013
@@ -47,7 +47,7 @@
from pipe_control.result_files import add_result_file
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_R1RHO, EXP_TYPE_DESC_MQ_CPMG,
EXP_TYPE_DESC_MQ_R1RHO, EXP_TYPE_LIST, EXP_TYPE_MQ_CPMG, EXP_TYPE_MQ_R1RHO,
EXP_TYPE_R1RHO
+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
from stat import S_IRWXU, S_IRGRP, S_IROTH
from os import chmod, sep
@@ -239,6 +239,10 @@
text += EXP_TYPE_DESC_CPMG + "."
elif exp_type == EXP_TYPE_MQ_CPMG:
text += EXP_TYPE_DESC_MQ_CPMG + "."
+ elif exp_type == EXP_TYPE_DQ_CPMG:
+ text += EXP_TYPE_DESC_DQ_CPMG + "."
+ elif exp_type == EXP_TYPE_ZQ_CPMG:
+ text += EXP_TYPE_DESC_ZQ_CPMG + "."
elif exp_type == EXP_TYPE_MQ_R1RHO:
text += EXP_TYPE_DESC_MQ_R1RHO + "."
elif exp_type == EXP_TYPE_R1RHO:
@@ -266,7 +270,7 @@
raise RelaxError("The experiment type has not been supplied.")
# The dispersion data.
- if exp_type in [EXP_TYPE_CPMG, EXP_TYPE_MQ_CPMG]:
+ if exp_type in EXP_TYPE_LIST_CPMG:
disp_data = cdp.cpmg_frqs
else:
disp_data = cdp.spin_lock_nu1
@@ -346,7 +350,7 @@
# Loop over all experiment types.
for exp_type in cdp.exp_type_list:
- if exp_type in [EXP_TYPE_CPMG, EXP_TYPE_MQ_CPMG]:
+ if exp_type in EXP_TYPE_LIST_CPMG:
return True
# No CPMG experiment types.
@@ -406,7 +410,7 @@
# Loop over all experiment types.
for exp_type in cdp.exp_type_list:
- if exp_type in [EXP_TYPE_R1RHO, EXP_TYPE_MQ_R1RHO]:
+ if exp_type in EXP_TYPE_LIST_R1RHO:
return True
# No CPMG experiment types.
@@ -427,7 +431,7 @@
return False
# CPMG experiment type.
- if cdp.exp_type[id] in [EXP_TYPE_CPMG, EXP_TYPE_MQ_CPMG]:
+ if cdp.exp_type[id] in EXP_TYPE_LIST_CPMG:
return True
# Not a CPMG experiment type.
@@ -448,7 +452,7 @@
return False
# R1rho experiment type.
- if cdp.exp_type[id] in [EXP_TYPE_R1RHO, EXP_TYPE_MQ_R1RHO]:
+ if cdp.exp_type[id] in EXP_TYPE_LIST_R1RHO:
return True
# Not a R1rho experiment type.
@@ -657,9 +661,9 @@
# CPMG type data.
if exp_type == None:
raise RelaxError("The experiment type must be supplied.")
- elif exp_type in [EXP_TYPE_CPMG, EXP_TYPE_MQ_CPMG]:
+ elif exp_type in EXP_TYPE_LIST_CPMG:
fields = cdp.cpmg_frqs_list
- elif exp_type in [EXP_TYPE_R1RHO, EXP_TYPE_MQ_R1RHO]:
+ elif exp_type in EXP_TYPE_LIST_R1RHO:
fields = cdp.spin_lock_nu1_list
else:
raise RelaxError("The experiment type '%s' is unknown." % exp_type)
@@ -721,7 +725,7 @@
exp_type = cdp.exp_type[id]
# The CPMG dispersion data.
- if exp_type in [EXP_TYPE_CPMG, EXP_TYPE_MQ_CPMG]:
+ if exp_type in EXP_TYPE_LIST_CPMG:
# No dispersion point data set.
if not hasattr(cdp, 'cpmg_frqs') or id not in cdp.cpmg_frqs:
continue
@@ -826,7 +830,7 @@
data.append([])
# Add a new label.
- if exp_type in [EXP_TYPE_CPMG, EXP_TYPE_MQ_CPMG]:
+ if exp_type in EXP_TYPE_LIST_CPMG:
label = "R\\s2eff\\N"
else:
label = "R\\s1\\xr\\B\\N"
@@ -857,7 +861,7 @@
data.append([])
# Add a new label.
- if exp_type in [EXP_TYPE_CPMG, EXP_TYPE_MQ_CPMG]:
+ if exp_type in EXP_TYPE_LIST_CPMG:
label = "Back-calculated R\\s2eff\\N"
else:
label = "Back-calculated R\\s1\\xr\\B\\N"
@@ -910,7 +914,7 @@
data[-1][-1].append(spin.r2eff_err[key])
# The axis labels.
- if exp_type in [EXP_TYPE_CPMG, EXP_TYPE_MQ_CPMG]:
+ if exp_type in EXP_TYPE_LIST_CPMG:
axis_labels = ['\\qCPMG pulse train frequency (Hz)\\Q',
'\\qR\\s2,eff\\N\\Q (rad.s\\S-1\\N)']
else:
axis_labels = ['\\qSpin-lock field strength (Hz)\\Q',
'\\qR\\s1\\xr\\B\\N\\Q (rad.s\\S-1\\N)']
@@ -1143,11 +1147,11 @@
index = 0
# CPMG-type experiments.
- if exp_type in [EXP_TYPE_CPMG, EXP_TYPE_MQ_CPMG]:
+ if exp_type in EXP_TYPE_LIST_CPMG:
index = cdp.cpmg_frqs_list.index(value)
# R1rho-type experiments.
- elif exp_type in [EXP_TYPE_R1RHO, EXP_TYPE_MQ_R1RHO]:
+ elif exp_type in EXP_TYPE_LIST_R1RHO:
index = cdp.spin_lock_nu1_list.index(value)
# Remove the reference point (always at index 0).
@@ -1210,11 +1214,11 @@
raise RelaxError("The experiment type has not been supplied.")
# CPMG-type experiments.
- if exp_type in [EXP_TYPE_CPMG, EXP_TYPE_MQ_CPMG]:
+ if exp_type in EXP_TYPE_LIST_CPMG:
return return_index_from_disp_point(cdp.cpmg_frqs[key],
exp_type=exp_type)
# R1rho-type experiments.
- elif exp_type in [EXP_TYPE_R1RHO, EXP_TYPE_MQ_R1RHO]:
+ elif exp_type in EXP_TYPE_LIST_R1RHO:
return return_index_from_disp_point(cdp.spin_lock_nu1[key],
exp_type=exp_type)
@@ -1273,7 +1277,7 @@
frq = return_value_from_frq_index(frq_index)
# CPMG data.
- if exp_type in [EXP_TYPE_CPMG, EXP_TYPE_MQ_CPMG]:
+ if exp_type in EXP_TYPE_LIST_CPMG:
point = cdp.cpmg_frqs_list[disp_point_index]
points = cdp.cpmg_frqs
r21234 - /branches/relax_disp/specific_analyses/relax_disp/disp_data.py