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Here it the code
<source lang="Python">
###############################################################################
# #
# Copyright (C) 2013-2014 Troels E. Linnet #
# #
# This file is part of the program relax (http://www.nmr-relax.com). #
# #
# This program is free software: you can redistribute it and/or modify #
# it under the terms of the GNU General Public License as published by #
# the Free Software Foundation, either version 3 of the License, or #
# (at your option) any later version. #
# #
# This program is distributed in the hope that it will be useful, #
# but WITHOUT ANY WARRANTY; without even the implied warranty of #
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the #
# GNU General Public License for more details. #
# #
# You should have received a copy of the GNU General Public License #
# along with this program. If not, see <http://www.gnu.org/licenses/>. #
# #
###############################################################################
# Script for calculating synthetics CPMG data.
if not hasattr(ds, 'dx_inc'):
ds.dx_inc = 7050
# The set r2eff err.
# First switch pipe, since dx.map will go through parameters and end up a "bad" place. :-)
pipe_name_MODEL_MAP = "%s_%s_map"%(pipe_name, model_analyse)
pipe.copy(pipe_from=pipe_name_r2effpipe_name, pipe_to=pipe_name_MODEL_MAP, bundle_to = pipe_bundle)
pipe.switch(pipe_name=pipe_name_MODEL_MAP)
# Copy R2eff, but not the original parameters
value.copy(pipe_from=pipe_name_r2eff, pipe_to=pipe_name_MODEL_MAP, param='r2eff')
# Then select model.
relax_disp.select_model(model=model_analyse)
# Define dx parameters
dx_params = ['dw', 'pA', 'kex']
for cur_spinres_name, mol_nameres_num, resispin_name, resn, spin_id params in spin_loopcur_spins: cur_spin_id = ":%i@%s"%(full_info=True, return_id=Trueres_num, skip_desel=Truespin_name): cur_spin = return_spin(cur_spin_id = spin_id)
dx_point = []
# Now get the parameters.
for dx_param in dx_params:
print("Params for dx map is")
print(dx_params)
print("Point param for dx map is")
print(dx_point)
file_name_map = "map%s" % (cur_spin_id .replace('#', '_').replace(':', '_').replace('@', '_'))
file_name_point = "point%s" % (cur_spin_id .replace('#', '_').replace(':', '_').replace('@', '_'))
dx.map(params=dx_params, map_type='Iso3D', spin_id=":1@N"cur_spin_id, inc=ds.dx_inc, lower=None, upper=None, axis_incs=5, file_prefix=file_name_map, dir=ds.resdir, point=dx_point, point_file=file_name_point, remap=None)
#vp_exec: A flag specifying whether to execute the visual program automatically at start-up.
#dx.execute(file_prefix=file_name, dir=ds.resdir, dx_exe='dx', vp_exec=True)