Author: bugman
Date: Mon Feb 24 12:27:58 2014
New Revision: 22277
URL: http://svn.gna.org/viewcvs/relax?rev=22277&view=rev
Log:
Merged revisions 22271-22272 via svnmerge from
svn+ssh://bugman@xxxxxxxxxxx/svn/relax/trunk
........
r22271 | bugman | 2014-02-24 11:57:20 +0100 (Mon, 24 Feb 2014) | 6 lines
Changes for the relaxation dispersion auto-analysis.
The final data pipe name now includes the data pipe bundle name. This is
so the pipe name is
unique, allowing multiple analyses to be executed in one relax state.
........
r22272 | bugman | 2014-02-24 12:02:52 +0100 (Mon, 24 Feb 2014) | 3 lines
Removed a debugging printout.
........
Modified:
branches/double_rotor/ (props changed)
branches/double_rotor/auto_analyses/relax_disp.py
branches/double_rotor/data_store/mol_res_spin.py
branches/double_rotor/test_suite/system_tests/relax_disp.py
Propchange: branches/double_rotor/
------------------------------------------------------------------------------
--- svnmerge-integrated (original)
+++ svnmerge-integrated Mon Feb 24 12:27:58 2014
@@ -1,1 +1,1 @@
-/trunk:1-22269
+/trunk:1-22272
Modified: branches/double_rotor/auto_analyses/relax_disp.py
URL:
http://svn.gna.org/viewcvs/relax/branches/double_rotor/auto_analyses/relax_disp.py?rev=22277&r1=22276&r2=22277&view=diff
==============================================================================
--- branches/double_rotor/auto_analyses/relax_disp.py (original)
+++ branches/double_rotor/auto_analyses/relax_disp.py Mon Feb 24 12:27:58 2014
@@ -476,7 +476,7 @@
section(file=sys.stdout, text="Final results", prespace=2)
# Perform model selection.
- self.interpreter.model_selection(method=self.modsel,
modsel_pipe='final', bundle=self.pipe_bundle, pipes=self.model_pipes)
+ self.interpreter.model_selection(method=self.modsel,
modsel_pipe=self.name_pipe('final'), bundle=self.pipe_bundle,
pipes=self.model_pipes)
# Final Monte Carlo simulations only.
if not self.mc_sim_all_models:
Modified: branches/double_rotor/data_store/mol_res_spin.py
URL:
http://svn.gna.org/viewcvs/relax/branches/double_rotor/data_store/mol_res_spin.py?rev=22277&r1=22276&r2=22277&view=diff
==============================================================================
--- branches/double_rotor/data_store/mol_res_spin.py (original)
+++ branches/double_rotor/data_store/mol_res_spin.py Mon Feb 24 12:27:58 2014
@@ -317,7 +317,6 @@
"""
# Get the specific functions.
- print `pipe_type`
data_names = specific_analyses.setup.get_specific_fn('data_names',
pipe_type, raise_error=False)
return_data_desc =
specific_analyses.setup.get_specific_fn('return_data_desc', pipe_type,
raise_error=False)
Modified: branches/double_rotor/test_suite/system_tests/relax_disp.py
URL:
http://svn.gna.org/viewcvs/relax/branches/double_rotor/test_suite/system_tests/relax_disp.py?rev=22277&r1=22276&r2=22277&view=diff
==============================================================================
--- branches/double_rotor/test_suite/system_tests/relax_disp.py (original)
+++ branches/double_rotor/test_suite/system_tests/relax_disp.py Mon Feb 24
12:27:58 2014
@@ -90,20 +90,21 @@
self.interpreter.spin.isotope('15N')
# Create the R2eff data pipe and load the results.
- self.interpreter.pipe.create(pipe_name='R2eff',
pipe_type='relax_disp')
- self.interpreter.pipe.switch(pipe_name='R2eff')
+ self.interpreter.pipe.create(pipe_name='R2eff - relax_disp',
pipe_type='relax_disp')
+ self.interpreter.pipe.switch(pipe_name='R2eff - relax_disp')
self.interpreter.results.read(data_path+sep+'r2eff_pipe')
self.interpreter.deselect.spin(':4')
# The model data pipe.
- self.interpreter.pipe.copy(pipe_from='base pipe', pipe_to=model,
bundle_to='relax_disp')
- self.interpreter.pipe.switch(pipe_name=model)
+ pipe_name = "%s - relax_disp" % model
+ self.interpreter.pipe.copy(pipe_from='base pipe', pipe_to=pipe_name,
bundle_to='relax_disp')
+ self.interpreter.pipe.switch(pipe_name=pipe_name)
# Set the model.
self.interpreter.relax_disp.select_model(model=model)
# Copy the data.
- self.interpreter.value.copy(pipe_from='R2eff', pipe_to=model,
param='r2eff')
+ self.interpreter.value.copy(pipe_from='R2eff - relax_disp',
pipe_to=pipe_name, param='r2eff')
def setup_kteilum_fmpoulsen_makke_cpmg_data(self, model=None,
expfolder=None):
@@ -124,14 +125,15 @@
self.interpreter.results.read(data_path+sep+'r2eff_pipe_trunc')
# The model data pipe.
- self.interpreter.pipe.copy(pipe_from='base pipe', pipe_to=model,
bundle_to='relax_disp')
- self.interpreter.pipe.switch(pipe_name=model)
+ pipe_name = "%s - relax_disp" % model
+ self.interpreter.pipe.copy(pipe_from='base pipe', pipe_to=pipe_name,
bundle_to='relax_disp')
+ self.interpreter.pipe.switch(pipe_name=pipe_name)
# Set the model.
self.interpreter.relax_disp.select_model(model=model)
# Copy the data.
- self.interpreter.value.copy(pipe_from='R2eff', pipe_to=model,
param='r2eff')
+ self.interpreter.value.copy(pipe_from='R2eff', pipe_to=pipe_name,
param='r2eff')
def setup_korzhnev_2005_data(self, data_list=[]):
@@ -360,7 +362,7 @@
phi_ex.append(pA * (1.0 - pA) * delta_omega[i]**2)
# Switch to the 'DPL94' model data pipe, then check for each spin.
- self.interpreter.pipe.switch('DPL94')
+ self.interpreter.pipe.switch('DPL94 - relax_disp')
spin_index = 0
for spin, spin_id in spin_loop(return_id=True):
# Printout.
@@ -558,7 +560,7 @@
r20_key2 = generate_r20_key(exp_type=EXP_TYPE_CPMG_SQ, frq=800e6)
# The 'No Rex' model checks.
- self.interpreter.pipe.switch(pipe_name='No Rex')
+ self.interpreter.pipe.switch(pipe_name='No Rex - relax_disp')
spin70 = return_spin(":70")
spin71 = return_spin(":71")
print("\n\nOptimised parameters:\n")
@@ -574,7 +576,7 @@
self.assertAlmostEqual(spin71.chi2, 3908.00127830003, 3)
# The 'LM63' model checks.
- self.interpreter.pipe.switch(pipe_name='LM63')
+ self.interpreter.pipe.switch(pipe_name='LM63 - relax_disp')
spin70 = return_spin(":70")
spin71 = return_spin(":71")
print("\n\nOptimised parameters:\n")
@@ -596,7 +598,7 @@
self.assertAlmostEqual(spin71.chi2, 17.0776426190574, 3)
# The 'CR72' model checks.
- self.interpreter.pipe.switch(pipe_name='CR72')
+ self.interpreter.pipe.switch(pipe_name='CR72 - relax_disp')
spin70 = return_spin(":70")
spin71 = return_spin(":71")
print("\n\nOptimised parameters:\n")
@@ -643,7 +645,7 @@
r20_key2 = generate_r20_key(exp_type=EXP_TYPE_CPMG_SQ, frq=800e6)
# The 'No Rex' model checks.
- self.interpreter.pipe.switch(pipe_name='No Rex')
+ self.interpreter.pipe.switch(pipe_name='No Rex - relax_disp')
spin70 = return_spin(":70")
spin71 = return_spin(":71")
print("\n\nOptimised parameters:\n")
@@ -659,7 +661,7 @@
self.assertAlmostEqual(spin71.chi2/10000, 3908.00127830003/10000, 3)
# The 'CR72' model checks.
- self.interpreter.pipe.switch(pipe_name='CR72')
+ self.interpreter.pipe.switch(pipe_name='CR72 - relax_disp')
spin70 = return_spin(":70")
spin71 = return_spin(":71")
print("\n\nOptimised parameters:\n")
@@ -684,7 +686,7 @@
self.assertAlmostEqual(spin71.chi2, 15.6595374286822, 3)
# The 'NS CPMG 2-site expanded' model checks.
- self.interpreter.pipe.switch(pipe_name='NS CPMG 2-site expanded')
+ self.interpreter.pipe.switch(pipe_name='NS CPMG 2-site expanded -
relax_disp')
spin70 = return_spin(":70")
spin71 = return_spin(":71")
print("\n\nOptimised parameters:\n")
@@ -709,7 +711,7 @@
self.assertAlmostEqual(spin71.chi2, 15.1644904768219, 3)
# The final data pipe checks.
- self.interpreter.pipe.switch(pipe_name='final')
+ self.interpreter.pipe.switch(pipe_name='final - relax_disp')
spin70 = return_spin(":70")
spin71 = return_spin(":71")
self.assertEqual(spin70.model, 'NS CPMG 2-site expanded')
@@ -739,7 +741,7 @@
r20_key2 = generate_r20_key(exp_type=EXP_TYPE_CPMG_SQ, frq=800e6)
# The 'No Rex' model checks.
- self.interpreter.pipe.switch(pipe_name='No Rex')
+ self.interpreter.pipe.switch(pipe_name='No Rex - relax_disp')
spin70 = return_spin(":70")
spin71 = return_spin(":71")
print("\n\nOptimised parameters:\n")
@@ -755,7 +757,7 @@
self.assertAlmostEqual(spin71.chi2, 3908.00127830003, 3)
# The 'LM63' model checks.
- self.interpreter.pipe.switch(pipe_name='LM63')
+ self.interpreter.pipe.switch(pipe_name='LM63 - relax_disp')
spin70 = return_spin(":70")
spin71 = return_spin(":71")
print("\n\nOptimised parameters:\n")
@@ -777,7 +779,7 @@
self.assertAlmostEqual(spin71.chi2, 17.0776426190574, 3)
# The 'CR72' model checks.
- self.interpreter.pipe.switch(pipe_name='CR72')
+ self.interpreter.pipe.switch(pipe_name='CR72 - relax_disp')
spin70 = return_spin(":70")
spin71 = return_spin(":71")
print("\n\nOptimised parameters:\n")
@@ -825,7 +827,7 @@
r20_key2 = generate_r20_key(exp_type=EXP_TYPE_CPMG_SQ, frq=800e6)
# The 'No Rex' model checks.
- self.interpreter.pipe.switch(pipe_name='No Rex')
+ self.interpreter.pipe.switch(pipe_name='No Rex - relax_disp')
spin4 = return_spin(":4")
spin70 = return_spin(":70")
spin71 = return_spin(":71")
@@ -844,7 +846,7 @@
self.assertAlmostEqual(spin71.chi2, 127.636629246204, 3)
# The 'CR72' model checks.
- self.interpreter.pipe.switch(pipe_name='CR72')
+ self.interpreter.pipe.switch(pipe_name='CR72 - relax_disp')
spin4 = return_spin(":4")
spin70 = return_spin(":70")
spin71 = return_spin(":71")
@@ -2347,7 +2349,7 @@
rates = [[3.59768160399, 2.85730469783, 2.59328084312,
2.47019857325, 2.40310451058, 2.36256876552, 2.33622716364, 2.31815271355,
2.30521680479, 2.29564174079, 2.28835686631], [29.390726416, 26.4292187913,
25.3731233725, 24.880794293, 24.6124180423, 24.4502750621, 24.3449086546,
24.2726108542, 24.2208672192, 24.1825669632, 24.1534274652]]
# Switch to the 'R2eff' model data pipe, then check for each spin.
- self.interpreter.pipe.switch('R2eff')
+ self.interpreter.pipe.switch('R2eff - relax_disp')
spin_index = 0
for spin, spin_id in spin_loop(return_id=True):
# Printout.
@@ -2364,7 +2366,7 @@
r20_key1 = generate_r20_key(exp_type=EXP_TYPE_R1RHO, frq=800e6)
# Switch to the 'M61' model data pipe, then check for each spin.
- self.interpreter.pipe.switch('M61')
+ self.interpreter.pipe.switch('M61 - relax_disp')
spin_index = 0
for spin, spin_id in spin_loop(return_id=True):
# Printout.
@@ -2401,7 +2403,7 @@
rates = [[3.59768160399, 2.85730469783, 2.59328084312,
2.47019857325, 2.40310451058, 2.36256876552, 2.33622716364, 2.31815271355,
2.30521680479, 2.29564174079, 2.28835686631], [29.390726416, 26.4292187913,
25.3731233725, 24.880794293, 24.6124180423, 24.4502750621, 24.3449086546,
24.2726108542, 24.2208672192, 24.1825669632, 24.1534274652]]
# Switch to the 'R2eff' model data pipe, then check for each spin.
- self.interpreter.pipe.switch('R2eff')
+ self.interpreter.pipe.switch('R2eff - relax_disp')
spin_index = 0
for spin, spin_id in spin_loop(return_id=True):
# Printout.
@@ -2418,7 +2420,7 @@
r20_key1 = generate_r20_key(exp_type=EXP_TYPE_R1RHO, frq=800e6)
# Switch to the 'M61' model data pipe, then check for each spin.
- self.interpreter.pipe.switch('M61')
+ self.interpreter.pipe.switch('M61 - relax_disp')
spin_index = 0
for spin, spin_id in spin_loop(return_id=True):
# Printout.
@@ -2450,7 +2452,7 @@
r20_key1 = generate_r20_key(exp_type=EXP_TYPE_R1RHO, frq=800e6)
# Switch to the 'M61 skew' model data pipe, then check for each spin.
- self.interpreter.pipe.switch(MODEL_M61B)
+ self.interpreter.pipe.switch("%s - relax_disp" % MODEL_M61B)
spin_index = 0
for spin, spin_id in spin_loop(return_id=True):
# Printout.
@@ -2898,8 +2900,9 @@
# The model data pipe.
model = 'MMQ CR72'
- self.interpreter.pipe.copy(pipe_from='base pipe', pipe_to=model,
bundle_to='relax_disp')
- self.interpreter.pipe.switch(pipe_name=model)
+ pipe_name = "%s - relax_disp" % model
+ self.interpreter.pipe.copy(pipe_from='base pipe', pipe_to=pipe_name,
bundle_to='relax_disp')
+ self.interpreter.pipe.switch(pipe_name=pipe_name)
# Set the model.
self.interpreter.relax_disp.select_model(model=model)
@@ -2908,7 +2911,7 @@
self.interpreter.relax_disp.cluster(cluster_id='all',
spin_id=":135-137")
# Copy the data.
- self.interpreter.value.copy(pipe_from='R2eff', pipe_to=model,
param='r2eff')
+ self.interpreter.value.copy(pipe_from='R2eff', pipe_to=pipe_name,
param='r2eff')
# Alias the spins.
spin135S = cdp.mol[0].res[0].spin[0]
@@ -3023,8 +3026,9 @@
# The model data pipe.
model = 'NS MMQ 2-site'
- self.interpreter.pipe.copy(pipe_from='base pipe', pipe_to=model,
bundle_to='relax_disp')
- self.interpreter.pipe.switch(pipe_name=model)
+ pipe_name = "%s - relax_disp" % model
+ self.interpreter.pipe.copy(pipe_from='base pipe', pipe_to=pipe_name,
bundle_to='relax_disp')
+ self.interpreter.pipe.switch(pipe_name=pipe_name)
# Set the model.
self.interpreter.relax_disp.select_model(model=model)
@@ -3033,7 +3037,7 @@
self.interpreter.relax_disp.cluster(cluster_id='all',
spin_id=":135-137")
# Copy the data.
- self.interpreter.value.copy(pipe_from='R2eff', pipe_to=model,
param='r2eff')
+ self.interpreter.value.copy(pipe_from='R2eff', pipe_to=pipe_name,
param='r2eff')
# Alias the spins.
spin135S = cdp.mol[0].res[0].spin[0]
@@ -3132,14 +3136,15 @@
# The model data pipe.
model = 'NS R1rho 2-site'
- self.interpreter.pipe.copy(pipe_from='base pipe', pipe_to=model,
bundle_to='relax_disp')
- self.interpreter.pipe.switch(pipe_name=model)
+ pipe_name = "%s - relax_disp" % model
+ self.interpreter.pipe.copy(pipe_from='base pipe', pipe_to=pipe_name,
bundle_to='relax_disp')
+ self.interpreter.pipe.switch(pipe_name=pipe_name)
# Set the model.
self.interpreter.relax_disp.select_model(model=model)
# Copy the data.
- self.interpreter.value.copy(pipe_from='R2eff', pipe_to=model,
param='r2eff')
+ self.interpreter.value.copy(pipe_from='R2eff', pipe_to=pipe_name,
param='r2eff')
# Alias the spins.
spin1 = cdp.mol[0].res[0].spin[0]
@@ -3231,7 +3236,7 @@
print("%-20s %20.15g %20.15g\n" % ("chi2", spin1.chi2, spin2.chi2))
# Switch to the 'MP05' model data pipe, then check for each spin.
- self.interpreter.pipe.switch('MP05')
+ self.interpreter.pipe.switch('MP05 - relax_disp')
spin_index = 0
for spin, spin_id in spin_loop(return_id=True):
# Printout.
@@ -3291,7 +3296,7 @@
print("%-20s %20.15g %20.15g\n" % ("chi2", spin1.chi2, spin2.chi2))
# Switch to the 'MP05' model data pipe, then check for each spin.
- self.interpreter.pipe.switch('TAP03')
+ self.interpreter.pipe.switch('TAP03 - relax_disp')
spin_index = 0
for spin, spin_id in spin_loop(return_id=True):
# Printout.
@@ -3329,7 +3334,7 @@
r20_key2 = generate_r20_key(exp_type=EXP_TYPE_R1RHO, frq=800e6)
# Switch to the 'TP02' model data pipe, then check for each spin.
- self.interpreter.pipe.switch('TP02')
+ self.interpreter.pipe.switch('TP02 - relax_disp')
spin_index = 0
for spin, spin_id in spin_loop(return_id=True):
# Printout.
r22277 - in /branches/double_rotor: ./ auto_analyses/ data_store/ test_suite/system_tests/