Trusted, Bureaucrats
1,382
edits
Changes
Jump to navigation
Jump to search
no edit summary
paste relaxt.txt $OUT > settings.txt
</source>
== Relax script ==
<source lang="python">
import os
from auto_analyses.relax_fit import Relax_fit
# Taken from the relax disp manual, section 10.6.1 Dispersion script mode - the sample script
# Create the data pipe.
pipe_name = 'base pipe'
pipe_bundle = 'relax_fit'
pipe.create(pipe_name=pipe_name, bundle=pipe_bundle, pipe_type='relax_fit')
# Create the spins
spectrum.read_spins(file='peaks_list_max_standard.ser', dir=None)
# Read the spectrum from NMRSeriesTab file. The "auto" will generate spectrum name of form: Z_A{i}
spectrum.read_intensities(file="peaks_list_max_standard.ser", dir=None, spectrum_id='auto', int_method='height')
# Loop over the spectra settings.
timesfile=open('settings.txt','r')
i = 0
for line in timesfile:
timeT = line.split()[0]
set_sfrq = float(line.split()[1])
rmsd_err = float(line.split()[2])
print timeT, set_sfrq, rmsd_err
# Set the current spectrum id
current_id = "Z_A%s"%(i)
# Set the relax time
relax_fit.relax_time(time=float(timeT), spectrum_id=current_id)
# Set the peak intensity errors, as defined as the baseplane RMSD.
spectrum.baseplane_rmsd(error=rmsd_err, spectrum_id=current_id)
i += 1
# Save the program state before run.
# This state file will also be used for loading, before a later cluster/global fit analysis.
state.save('ini_setup', force=True)
# Set settings for run.
results_directory = os.path.join(os.getcwd(),"model_sel_analyt")
pipe_name = 'base pipe'; pipe_bundle = 'relax_fit'
#GRID_INC = 11; MC_NUM = 500
GRID_INC = 21; MC_NUM = 100
Relax_fit(pipe_name=pipe_name, pipe_bundle=pipe_bundle, file_root='rx', results_dir=results_directory, grid_inc=GRID_INC, mc_sim_num=MC_NUM, view_plots=True)
</source>
