Author: bugman
Date: Tue Aug 20 18:12:43 2013
New Revision: 20643
URL: http://svn.gna.org/viewcvs/relax?rev=20643&view=rev
Log:
Created the relax script for the
Relax_disp.test_r1rho_off_res_fixed_time_tp02 system test.
Added:
branches/relax_disp/test_suite/system_tests/scripts/relax_disp/r1rho_off_res_tp02.py
- copied, changed from r20637,
branches/relax_disp/test_suite/system_tests/scripts/relax_disp/r1rho_on_res_dpl94.py
Copied:
branches/relax_disp/test_suite/system_tests/scripts/relax_disp/r1rho_off_res_tp02.py
(from r20637,
branches/relax_disp/test_suite/system_tests/scripts/relax_disp/r1rho_on_res_dpl94.py)
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/system_tests/scripts/relax_disp/r1rho_off_res_tp02.py?p2=branches/relax_disp/test_suite/system_tests/scripts/relax_disp/r1rho_off_res_tp02.py&p1=branches/relax_disp/test_suite/system_tests/scripts/relax_disp/r1rho_on_res_dpl94.py&r1=20637&r2=20643&rev=20643&view=diff
==============================================================================
---
branches/relax_disp/test_suite/system_tests/scripts/relax_disp/r1rho_on_res_dpl94.py
(original)
+++
branches/relax_disp/test_suite/system_tests/scripts/relax_disp/r1rho_off_res_tp02.py
Tue Aug 20 18:12:43 2013
@@ -14,7 +14,7 @@
#####################
# The dispersion models.
-MODELS = ['R2eff', 'DPL94']
+MODELS = ['R2eff', 'TP02']
# The grid search size (the number of increments per dimension).
GRID_INC = 3
@@ -36,11 +36,11 @@
pipe.create(pipe_name=pipe_name, bundle=pipe_bundle, pipe_type='relax_disp')
# The path to the data files (use the M61 model data for now).
-data_path = status.install_path +
sep+'test_suite'+sep+'shared_data'+sep+'dispersion'+sep+'r1rho_on_res_m61'
+data_path = status.install_path +
sep+'test_suite'+sep+'shared_data'+sep+'dispersion'+sep+'r1rho_off_res_tp02'
# Create the sequence data.
spin.create(res_name='Trp', res_num=1, spin_name='N')
-spin.create(res_name='Trp', res_num=1, spin_name='NE1')
+spin.create(res_name='Trp', res_num=2, spin_name='N')
# Set the isotope information.
spin.isotope(isotope='15N')
@@ -48,39 +48,42 @@
# Set the relaxation dispersion experiment type.
relax_disp.exp_type('r1rho fixed')
-# The spectral data - spectrum ID, peak lists, offset frequency (Hz),
relaxation time period (s), baseplane RMSD estimate.
-data = []
-times = [0.15]
-ncyc = [9]
-spin_lock = [1000, 1500, 2000, 2500, 3000, 3500, 4000, 4500, 5000, 5500,
6000]
-for spin_lock_index in range(len(spin_lock)):
- for time_index in range(len(times)):
- data.append(["nu_%s_ncyc%s" % (spin_lock[spin_lock_index],
ncyc[time_index]), "nu_%s_ncyc%s.list" % (spin_lock[spin_lock_index],
ncyc[time_index]), spin_lock[spin_lock_index], times[time_index], 200000.0])
+# Loop over the frequencies.
+frq = [500, 800]
+frq_label = ['500MHz', '800MHz']
+error = 200000.0
+for frq_index in range(len(frq)):
+ # The spectral data - spectrum ID, peak lists, offset frequency (Hz).
+ data = []
+ spin_lock = [1000.0, 1500.0, 2000.0, 2500.0, 3000.0, 3500.0, 4000.0,
4500.0, 5000.0, 5500.0, 6000.0]
+ for spin_lock_index in range(len(spin_lock)):
+ data.append(["nu_%s_%s" % (frq_label[frq_index],
spin_lock[spin_lock_index]), "nu_%s_%s.list" % (frq_label[frq_index],
spin_lock[spin_lock_index]), spin_lock[spin_lock_index]])
-# Load the reference spectrum.
-spectrum.read_intensities(file="nu_%s_ncyc1.list" % spin_lock[0],
dir=data_path, spectrum_id='ref', int_method='height', dim=1)
-spectrum.baseplane_rmsd(spectrum_id='ref', error=data[0][4])
+ # Load the reference spectrum.
+ spectrum.read_intensities(file="nu_%s_ref.list" % frq_label[frq_index],
dir=data_path, spectrum_id='ref_%s' % frq_label[frq_index],
int_method='height', dim=1)
+ spectrum.baseplane_rmsd(spectrum_id='ref_%s' % frq_label[frq_index],
error=error)
-# Set as the reference.
-relax_disp.spin_lock_field(spectrum_id='ref', field=None)
-
-# Set the spectrometer frequency.
-spectrometer.frequency(id='ref', frq=800, units='MHz')
-
-# Loop over the spectral data, loading it and setting the metadata.
-for i in range(len(data)):
- # Load the peak intensities and set the errors.
- spectrum.read_intensities(file=data[i][1], dir=data_path,
spectrum_id=data[i][0], int_method='height')
- spectrum.baseplane_rmsd(spectrum_id=data[i][0], error=data[i][4])
-
- # Set the relaxation dispersion spin-lock field strength (nu1).
- relax_disp.spin_lock_field(spectrum_id=data[i][0], field=data[i][2])
-
- # Set the relaxation times.
- relax_disp.relax_time(spectrum_id=data[i][0], time=data[i][3])
+ # Set as the reference.
+ relax_disp.spin_lock_field(spectrum_id='ref_%s' % frq_label[frq_index],
field=None)
+ relax_disp.relax_time(spectrum_id='ref_%s' % frq_label[frq_index],
time=0.1)
# Set the spectrometer frequency.
- spectrometer.frequency(id=data[i][0], frq=800, units='MHz')
+ spectrometer.frequency(id='ref_%s' % frq_label[frq_index],
frq=frq[frq_index], units='MHz')
+
+ # Loop over the spectral data, loading it and setting the metadata.
+ for id, file, field in data:
+ # Load the peak intensities and set the errors.
+ spectrum.read_intensities(file=file, dir=data_path, spectrum_id=id,
int_method='height')
+ spectrum.baseplane_rmsd(spectrum_id=id, error=error)
+
+ # Set the relaxation dispersion spin-lock field strength (nu1).
+ relax_disp.spin_lock_field(spectrum_id=id, field=field)
+
+ # Set the relaxation times.
+ relax_disp.relax_time(spectrum_id=id, time=0.1)
+
+ # Set the spectrometer frequency.
+ spectrometer.frequency(id=id, frq=frq[frq_index], units='MHz')
# Clustering.
relax_disp.cluster(cluster_id='cluster', spin_id='@N,NE1')
r20643 - /branches/relax_disp/test_suite/system_tests/scripts/relax_disp/r1rho_off_res_tp02.py