Author: bugman
Date: Wed Jun 18 14:09:48 2014
New Revision: 24085
URL: http://svn.gna.org/viewcvs/relax?rev=24085&view=rev
Log:
Added a profiling script for the 'NS CPMG 2-site expanded' dispersion model.
This is the model at http://wiki.nmr-relax.com/NS_CPMG_2-site_expanded. The
script was copied from
that of the CR72 model, and it only needed to be changed in a few places.
This is the first numeric
model profiling script.
Added:
branches/disp_spin_speed/test_suite/shared_data/dispersion/profiling/profiling_ns_cpmg_2site_expanded.py
- copied, changed from r24084,
branches/disp_spin_speed/test_suite/shared_data/dispersion/profiling/profiling_cr72.py
Copied:
branches/disp_spin_speed/test_suite/shared_data/dispersion/profiling/profiling_ns_cpmg_2site_expanded.py
(from r24084,
branches/disp_spin_speed/test_suite/shared_data/dispersion/profiling/profiling_cr72.py)
URL:
http://svn.gna.org/viewcvs/relax/branches/disp_spin_speed/test_suite/shared_data/dispersion/profiling/profiling_ns_cpmg_2site_expanded.py?p2=branches/disp_spin_speed/test_suite/shared_data/dispersion/profiling/profiling_ns_cpmg_2site_expanded.py&p1=branches/disp_spin_speed/test_suite/shared_data/dispersion/profiling/profiling_cr72.py&r1=24084&r2=24085&rev=24085&view=diff
==============================================================================
---
branches/disp_spin_speed/test_suite/shared_data/dispersion/profiling/profiling_cr72.py
(original)
+++
branches/disp_spin_speed/test_suite/shared_data/dispersion/profiling/profiling_ns_cpmg_2site_expanded.py
Wed Jun 18 14:09:48 2014
@@ -55,7 +55,7 @@
from lib.physical_constants import g1H, g15N
from target_functions.chi2 import chi2
from target_functions.relax_disp import Dispersion
-from specific_analyses.relax_disp.variables import EXP_TYPE_CPMG_SQ,
MODEL_B14_FULL, MODEL_CR72, MODEL_CR72_FULL, MODEL_NS_CPMG_2SITE_3D_FULL,
MODEL_NS_CPMG_2SITE_STAR_FULL
+from specific_analyses.relax_disp.variables import EXP_TYPE_CPMG_SQ,
MODEL_B14_FULL, MODEL_NS_CPMG_2SITE_EXPANDED, MODEL_NS_CPMG_2SITE_3D_FULL,
MODEL_NS_CPMG_2SITE_STAR_FULL
# Alter setup.
@@ -189,7 +189,7 @@
end_index = []
# The spin and frequency dependent R2 parameters.
end_index.append(len(self.exp_type) * self.num_spins *
len(self.fields))
- if self.model in [MODEL_B14_FULL, MODEL_CR72_FULL,
MODEL_NS_CPMG_2SITE_3D_FULL, MODEL_NS_CPMG_2SITE_STAR_FULL]:
+ if self.model in [MODEL_B14_FULL, MODEL_NS_CPMG_2SITE_EXPANDED,
MODEL_NS_CPMG_2SITE_3D_FULL, MODEL_NS_CPMG_2SITE_STAR_FULL]:
end_index.append(2 * len(self.exp_type) * self.num_spins *
len(self.fields))
# The spin and dependent parameters (phi_ex, dw, padw2).
end_index.append(end_index[-1] + self.num_spins)
@@ -424,11 +424,11 @@
"""
# Return chi2 value.
- chi2 = self.model.func_CR72_full(params)
+ chi2 = self.model.func_ns_cpmg_2site_expanded(params)
return chi2
-def single(num_spins=1, model=MODEL_CR72_FULL, iter=None):
+def single(num_spins=1, model=MODEL_NS_CPMG_2SITE_EXPANDED, iter=None):
"""Calculate for a single spin.
@keyword num_spins: Number of spins in the cluster.
@@ -450,7 +450,7 @@
print("chi2 single:", chi2)
-def cluster(num_spins=100, model=MODEL_CR72_FULL, iter=None):
+def cluster(num_spins=100, model=MODEL_NS_CPMG_2SITE_EXPANDED, iter=None):
"""Calculate for a number of clustered spins.
@keyword num_spins: Number of spins in the cluster.
@@ -477,7 +477,7 @@
main()
def test_reshape():
- C1 = Profile(num_spins=1, model=MODEL_CR72_FULL, r2a=5.0, r2b=10.0,
dw=3.0, pA=0.9, kex=1000.0, spins_params=['r2a', 'r2b', 'dw', 'pA', 'kex'])
+ C1 = Profile(num_spins=1, model=MODEL_NS_CPMG_2SITE_EXPANDED, r2a=5.0,
r2b=10.0, dw=3.0, pA=0.9, kex=1000.0, spins_params=['r2a', 'r2b', 'dw', 'pA',
'kex'])
end_index = C1.model.end_index
#print("end_index:", end_index)
num_spins = C1.model.num_spins
r24085 - /branches/disp_spin_speed/test_suite/shared_data/dispersion/profiling/profiling_ns_cpmg_2site_expanded.py