Author: tlinnet
Date: Tue Aug 12 10:54:59 2014
New Revision: 24993
URL: http://svn.gna.org/viewcvs/relax?rev=24993&view=rev
Log:
Improved the printing of systemtest
Relax_disp.test_r1rho_kjaergaard_missing_r1.
sr #3135(https://gna.org/support/?3135): Optimisation of the R1 relaxation
rate for the off-resonance R1rho relaxation dispersion models.
Modified:
branches/R1_fitting/test_suite/system_tests/relax_disp.py
Modified: branches/R1_fitting/test_suite/system_tests/relax_disp.py
URL:
http://svn.gna.org/viewcvs/relax/branches/R1_fitting/test_suite/system_tests/relax_disp.py?rev=24993&r1=24992&r2=24993&view=diff
==============================================================================
--- branches/R1_fitting/test_suite/system_tests/relax_disp.py (original)
+++ branches/R1_fitting/test_suite/system_tests/relax_disp.py Tue Aug 12
10:54:59 2014
@@ -32,7 +32,7 @@
from data_store import Relax_data_store; ds = Relax_data_store()
import dep_check
from lib.io import get_file_path
-from pipe_control.mol_res_spin import return_spin, spin_loop
+from pipe_control.mol_res_spin import generate_spin_string, return_spin,
spin_loop
from specific_analyses.relax_disp.data import generate_r20_key,
get_curve_type, has_r1rho_exp_type, loop_exp_frq, loop_exp_frq_offset_point,
return_grace_file_name_ini, return_param_key_from_data
from specific_analyses.relax_disp.data import INTERPOLATE_DISP,
INTERPOLATE_OFFSET, X_AXIS_DISP, X_AXIS_W_EFF, X_AXIS_THETA, Y_AXIS_R2_R1RHO,
Y_AXIS_R2_EFF
from specific_analyses.relax_disp.variables import EXP_TYPE_CPMG_DQ,
EXP_TYPE_CPMG_MQ, EXP_TYPE_CPMG_PROTON_MQ, EXP_TYPE_CPMG_PROTON_SQ,
EXP_TYPE_CPMG_SQ, EXP_TYPE_CPMG_ZQ, EXP_TYPE_R1RHO, MODEL_B14_FULL,
MODEL_CR72, MODEL_CR72_FULL, MODEL_DPL94, MODEL_DPL94_FIT_R1, MODEL_IT99,
MODEL_LM63, MODEL_M61B, MODEL_MP05_FIT_R1, MODEL_NOREX, MODEL_NOREX_R1RHO,
MODEL_NOREX_R1RHO_FIT_R1, MODEL_NS_CPMG_2SITE_3D_FULL,
MODEL_NS_CPMG_2SITE_EXPANDED, MODEL_NS_CPMG_2SITE_STAR_FULL,
MODEL_NS_R1RHO_2SITE_FIT_R1, MODEL_PARAMS, MODEL_R2EFF, MODEL_TP02_FIT_R1,
MODEL_TAP03_FIT_R1
@@ -5322,6 +5322,47 @@
# Check the kex value of residue 52
#self.assertAlmostEqual(cdp.mol[0].res[41].spin[0].kex,
ds.ref[':52@N'][6])
+ # Print results for each model.
+ print("\n\n################")
+ print("Printing results")
+ print("################\n")
+ for model in MODELS:
+ # Skip R2eff model.
+ if model == MODEL_R2EFF:
+ continue
+
+ # Switch to pipe.
+ self.interpreter.pipe.switch(pipe_name='%s - relax_disp' %
(model))
+ print("\nModel: %s" % (model))
+
+ # Loop over the spins.
+ for cur_spin, mol_name, resi, resn, spin_id in
spin_loop(full_info=True, return_id=True, skip_desel=True):
+ # Generate spin string.
+ spin_string = generate_spin_string(spin=cur_spin,
mol_name=mol_name, res_num=resi, res_name=resn)
+
+ # Loop over the parameters.
+ print("Optimised parameters for spin: %s" % (spin_string))
+ for param in cur_spin.params + ['chi2']:
+ # Get the value.
+ if param in ['r1_fit', 'r2']:
+ for exp_type, frq, ei, mi in
loop_exp_frq(return_indices=True):
+ # Generate the R20 key.
+ r20_key = generate_r20_key(exp_type=exp_type,
frq=frq)
+
+ # Get the value.
+ value = getattr(cur_spin, param)[r20_key]
+
+ # Print value.
+ print("%-10s %-6s %-6s %3.3f" % ("Parameter:",
param, "Value:", value))
+
+ # For all other parameters.
+ else:
+ # Get the value.
+ value = getattr(cur_spin, param)
+
+ # Print value.
+ print("%-10s %-6s %-6s %3.3f" % ("Parameter:",
param, "Value:", value))
+
def test_r2eff_read(self):
"""Test the operation of the relax_disp.r2eff_read user function."""
r24993 - /branches/R1_fitting/test_suite/system_tests/relax_disp.py