Author: bugman
Date: Thu Sep 5 15:03:58 2013
New Revision: 20848
URL: http://svn.gna.org/viewcvs/relax?rev=20848&view=rev
Log:
Some more fixes for the cdp.exp_type now being dependent on the spectrum ID.
This follows from http://thread.gmane.org/gmane.science.nmr.relax.devel/4530,
the thread about
supporting multiple data types such as SQ+MQ data simultaneously.
Modified:
branches/relax_disp/specific_analyses/relax_disp/api.py
branches/relax_disp/specific_analyses/relax_disp/disp_data.py
branches/relax_disp/specific_analyses/relax_disp/nessy.py
Modified: branches/relax_disp/specific_analyses/relax_disp/api.py
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/specific_analyses/relax_disp/api.py?rev=20848&r1=20847&r2=20848&view=diff
==============================================================================
--- branches/relax_disp/specific_analyses/relax_disp/api.py (original)
+++ branches/relax_disp/specific_analyses/relax_disp/api.py Thu Sep 5
15:03:58 2013
@@ -147,7 +147,7 @@
for exp_type, frq, point in loop_exp_frq_point():
# The indices.
frq_index = return_index_from_frq(frq)
- point_index = return_index_from_disp_point(point)
+ point_index = return_index_from_disp_point(point,
exp_type=exp_type)
# The parameter key.
param_key = return_param_key_from_data(frq=frq, point=point)
@@ -1237,7 +1237,7 @@
# Loop over the R2eff data.
for exp_type, frq, point in loop_exp_frq_point():
# The indices.
- disp_pt_index = return_index_from_disp_point(point)
+ disp_pt_index = return_index_from_disp_point(point,
exp_type=exp_type)
frq_index = return_index_from_frq(frq)
# Missing data.
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=20848&r1=20847&r2=20848&view=diff
==============================================================================
--- branches/relax_disp/specific_analyses/relax_disp/disp_data.py (original)
+++ branches/relax_disp/specific_analyses/relax_disp/disp_data.py Thu Sep 5
15:03:58 2013
@@ -948,28 +948,34 @@
return cpmg_frqs
-def return_index_from_disp_point(value):
+def return_index_from_disp_point(value, exp_type=None):
"""Convert the dispersion point data into the corresponding index.
- @param value: The dispersion point data (either the spin-lock field
strength in Hz or the nu_CPMG frequency in Hz).
- @type value: float
- @return: The corresponding index.
- @rtype: int
- """
+ @param value: The dispersion point data (either the spin-lock
field strength in Hz or the nu_CPMG frequency in Hz).
+ @type value: float
+ @keyword exp_type: The experiment type.
+ @type exp_type: str
+ @return: The corresponding index.
+ @rtype: int
+ """
+
+ # Check.
+ if exp_type == None:
+ raise RelaxError("The experiment type has not been supplied.")
# Initialise.
index = 0
# CPMG-type experiments.
- if cdp.exp_type in EXP_TYPE_LIST_CPMG:
+ if exp_type in EXP_TYPE_LIST_CPMG:
index = cdp.cpmg_frqs_list.index(value)
# R1rho-type experiments.
- elif cdp.exp_type in EXP_TYPE_LIST_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).
- if cdp.exp_type in EXP_TYPE_LIST_FIXED_TIME:
+ if exp_type in EXP_TYPE_LIST_FIXED_TIME:
index -= 1
# Return the index.
@@ -993,22 +999,28 @@
return cdp.spectrometer_frq_list.index(value)
-def return_index_from_disp_point_key(key):
+def return_index_from_disp_point_key(key, exp_type=None):
"""Convert the dispersion point key into the corresponding index.
- @param key: The dispersion point or R2eff/R1rho key.
- @type key: str
- @return: The corresponding index.
- @rtype: int
- """
+ @keyword exp_type: The experiment type.
+ @type exp_type: str
+ @param key: The dispersion point or R2eff/R1rho key.
+ @type key: str
+ @return: The corresponding index.
+ @rtype: int
+ """
+
+ # Check.
+ if exp_type == None:
+ raise RelaxError("The experiment type has not been supplied.")
# CPMG-type experiments.
- if cdp.exp_type in EXP_TYPE_LIST_CPMG:
- return return_index_from_disp_point(cdp.cpmg_frqs[key])
+ 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 cdp.exp_type in EXP_TYPE_LIST_R1RHO:
- return return_index_from_disp_point(cdp.spin_lock_nu1[key])
+ elif exp_type in EXP_TYPE_LIST_R1RHO:
+ return return_index_from_disp_point(cdp.spin_lock_nu1[key],
exp_type=exp_type)
def return_intensity(spin=None, exp_type=None, frq=None, point=None,
time=None, ref=False):
@@ -1032,7 +1044,7 @@
"""
# Checks.
- if ref and cdp.exp_type not in EXP_TYPE_LIST_FIXED_TIME:
+ if ref and exp_type not in EXP_TYPE_LIST_FIXED_TIME:
raise RelaxError("The reference peak intensity does not exist for
the variable relaxation time period experiment types.")
# The key.
@@ -1057,14 +1069,14 @@
"""
# Insert the reference point (always at index 0).
- if cdp.exp_type in EXP_TYPE_LIST_FIXED_TIME:
+ if exp_type in EXP_TYPE_LIST_FIXED_TIME:
disp_point_index += 1
# The frequency.
frq = return_value_from_frq_index(frq_index)
# CPMG data.
- if cdp.exp_type in EXP_TYPE_LIST_CPMG:
+ if exp_type in EXP_TYPE_LIST_CPMG:
point = cdp.cpmg_frqs_list[disp_point_index]
points = cdp.cpmg_frqs
@@ -1137,6 +1149,7 @@
# Loop over all spectrum IDs.
for id in cdp.spectrum_ids:
# The data.
+ exp_type = cdp.exp_type[id]
frq = cdp.spectrometer_frq[id]
point = cdp.spin_lock_nu1[id]
@@ -1146,7 +1159,7 @@
# The indices.
frq_index = return_index_from_frq(frq)
- disp_pt_index = return_index_from_disp_point(point)
+ disp_pt_index = return_index_from_disp_point(point,
exp_type=exp_type)
# Loop over the spins.
for spin_index in range(spin_num):
@@ -1273,7 +1286,7 @@
@rtype: numpy rank-3 float array, numpy rank-3 float
array, numpy rank-3 int array, numpy rank-2 int array
"""
- # The spin count.
+ # The counts.
spin_num = len(spins)
# Initialise the data structures for the target function (errors are set
to one to avoid divide by zero for missing data in the chi-squared function).
@@ -1300,7 +1313,7 @@
# Loop over the R2eff data.
for exp_type, frq, point in loop_exp_frq_point():
# The indices.
- disp_pt_index = return_index_from_disp_point(point)
+ disp_pt_index = return_index_from_disp_point(point,
exp_type=exp_type)
frq_index = return_index_from_frq(frq)
# The key.
Modified: branches/relax_disp/specific_analyses/relax_disp/nessy.py
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/specific_analyses/relax_disp/nessy.py?rev=20848&r1=20847&r2=20848&view=diff
==============================================================================
--- branches/relax_disp/specific_analyses/relax_disp/nessy.py (original)
+++ branches/relax_disp/specific_analyses/relax_disp/nessy.py Thu Sep 5
15:03:58 2013
@@ -287,7 +287,7 @@
for point in loop_point(exp_type=exp_type, skip_ref=False):
# Indices and keys.
exp_index = return_index_from_frq(frq)
- point_index = return_index_from_disp_point(point)
+ point_index = return_index_from_disp_point(point,
exp_type=exp_type)
keys = find_intensity_keys(exp_type=exp_type, frq=frq,
point=point, time=cdp.relax_time_list[0])
# Convert the reference point for NESSY input.
r20848 - in /branches/relax_disp/specific_analyses/relax_disp: api.py disp_data.py nessy.py