Author: bugman
Date: Thu Oct 10 16:21:31 2013
New Revision: 21061
URL: http://svn.gna.org/viewcvs/relax?rev=21061&view=rev
Log:
Added support for the MQ dispersion data types to the rest of relax.
This is needed for the 'MQ NS CPMG 2-site' model, and the changes affect the
dispersion data checks
and the dispersion target functions.
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/checks.py
branches/relax_disp/target_functions/relax_disp.py
Modified: branches/relax_disp/specific_analyses/relax_disp/checks.py
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/specific_analyses/relax_disp/checks.py?rev=21061&r1=21060&r2=21061&view=diff
==============================================================================
--- branches/relax_disp/specific_analyses/relax_disp/checks.py (original)
+++ branches/relax_disp/specific_analyses/relax_disp/checks.py Thu Oct 10
16:21:31 2013
@@ -29,7 +29,7 @@
from dep_check import C_module_exp_fn
from lib.errors import RelaxError, RelaxFuncSetupError,
RelaxNoPeakIntensityError
import specific_analyses
-from specific_analyses.relax_disp.variables import EXP_TYPE_CPMG,
EXP_TYPE_R1RHO
+from specific_analyses.relax_disp.variables import EXP_TYPE_CPMG,
EXP_TYPE_MQ_CPMG, EXP_TYPE_MQ_R1RHO, EXP_TYPE_R1RHO
def check_c_modules():
@@ -60,12 +60,12 @@
# Check each spectrum ID.
for id in cdp.spectrum_ids:
# CPMG data.
- if cdp.exp_type[id] == EXP_TYPE_CPMG:
+ if cdp.exp_type[id] in [EXP_TYPE_CPMG, EXP_TYPE_MQ_CPMG]:
if id not in cdp.cpmg_frqs:
raise RelaxError("The nu_CPMG frequency has not been set for
the '%s' spectrum." % id)
# R1rho data.
- elif cdp.exp_type[id] == EXP_TYPE_R1RHO:
+ elif cdp.exp_type[id] in [EXP_TYPE_R1RHO, EXP_TYPE_MQ_R1RHO]:
if id not in cdp.spin_lock_nu1:
raise RelaxError("The spin-lock field strength has not been
set for the '%s' spectrum." % id)
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=21061&r1=21060&r2=21061&view=diff
==============================================================================
--- branches/relax_disp/target_functions/relax_disp.py (original)
+++ branches/relax_disp/target_functions/relax_disp.py Thu Oct 10 16:21:31
2013
@@ -44,7 +44,7 @@
from lib.dispersion.tsmfk01 import r2eff_TSMFK01
from lib.errors import RelaxError
from target_functions.chi2 import chi2
-from specific_analyses.relax_disp.variables import EXP_TYPE_CPMG,
EXP_TYPE_R1RHO, MODEL_CR72, MODEL_CR72_FULL, MODEL_DPL94, MODEL_IT99,
MODEL_LIST_CPMG, MODEL_LIST_FULL, MODEL_LIST_R1RHO, MODEL_LM63,
MODEL_LM63_3SITE, MODEL_M61, MODEL_M61B, MODEL_NOREX, MODEL_NS_CPMG_2SITE_3D,
MODEL_NS_CPMG_2SITE_3D_FULL, MODEL_NS_CPMG_2SITE_EXPANDED,
MODEL_NS_CPMG_2SITE_STAR, MODEL_NS_CPMG_2SITE_STAR_FULL,
MODEL_NS_R1RHO_2SITE, MODEL_R2EFF, MODEL_TP02, MODEL_TSMFK01
+from specific_analyses.relax_disp.variables import EXP_TYPE_CPMG,
EXP_TYPE_MQ_CPMG, EXP_TYPE_MQ_R1RHO, EXP_TYPE_R1RHO, MODEL_CR72,
MODEL_CR72_FULL, MODEL_DPL94, MODEL_IT99, MODEL_LIST_CPMG, MODEL_LIST_FULL,
MODEL_LIST_MQ_CPMG, MODEL_LIST_MQ_R1RHO, MODEL_LIST_R1RHO, MODEL_LM63,
MODEL_LM63_3SITE, MODEL_M61, MODEL_M61B, MODEL_NOREX, MODEL_NS_CPMG_2SITE_3D,
MODEL_NS_CPMG_2SITE_3D_FULL, MODEL_NS_CPMG_2SITE_EXPANDED,
MODEL_NS_CPMG_2SITE_STAR, MODEL_NS_CPMG_2SITE_STAR_FULL,
MODEL_NS_R1RHO_2SITE, MODEL_R2EFF, MODEL_TP02, MODEL_TSMFK01
class Dispersion:
@@ -427,17 +427,21 @@
"""
# The CPMG and R1rho single models.
- if self.model in MODEL_LIST_CPMG + MODEL_LIST_R1RHO:
+ if self.model in MODEL_LIST_CPMG + MODEL_LIST_R1RHO +
MODEL_LIST_MQ_CPMG + MODEL_LIST_MQ_R1RHO:
# Remove the first dimension of the data structures.
self.values = self.values[0]
self.errors = self.errors[0]
self.missing = self.missing[0]
# Check that the data is correct.
- if self.model != MODEL_NOREX and self.model in MODEL_LIST_CPMG
and self.exp_types[0] == EXP_TYPE_R1RHO:
- raise RelaxError("The '%s' CPMG model is not compatible with
the R1rho experiment type." % self.model)
- if self.model != MODEL_NOREX and self.model in MODEL_LIST_R1RHO
and self.exp_types[0] == EXP_TYPE_CPMG:
- raise RelaxError("The '%s' R1rho model is not compatible
with the CPMG experiment type." % self.model)
+ if self.model != MODEL_NOREX and self.model in MODEL_LIST_CPMG
and self.exp_types[0] != EXP_TYPE_CPMG:
+ raise RelaxError("The '%s' CPMG model is not compatible with
the '%s' experiment type." % (self.model, self.exp_types[0]))
+ if self.model != MODEL_NOREX and self.model in MODEL_LIST_R1RHO
and self.exp_types[0] != EXP_TYPE_R1RHO:
+ raise RelaxError("The '%s' R1rho model is not compatible
with the '%s' experiment type." % (self.model, self.exp_types[0]))
+ if self.model != MODEL_NOREX and self.model in
MODEL_LIST_MQ_CPMG and self.exp_types[0] != EXP_TYPE_MQ_CPMG:
+ raise RelaxError("The '%s' CPMG model is not compatible with
the '%s' experiment type." % (self.model, self.exp_types[0]))
+ if self.model != MODEL_NOREX and self.model in
MODEL_LIST_MQ_R1RHO and self.exp_types[0] != EXP_TYPE_MQ_R1RHO:
+ raise RelaxError("The '%s' R1rho model is not compatible
with the '%s' experiment type." % (self.model, self.exp_types[0]))
def func_CR72(self, params):
r21061 - in /branches/relax_disp: specific_analyses/relax_disp/checks.py target_functions/relax_disp.py