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# Do a dx map.
# To map the hypersurface of chi2, when altering kex, dw and pA.
if ds.opendx:
# First switch pipe, since dx.map will go through parameters and end up a "bad" place. :-9
pipe_name_MODEL_MAP = "%s_%s_map"%(pipe_name, model_analyse)
pipe.copy(pipe_from=pipe_name_MODEL, pipe_to=pipe_name_MODEL_MAP, bundle_to = pipe_bundle)
pipe.switch(pipe_name=pipe_name_MODEL_MAP)
for cur_spin, mol_name, resi, resn, spin_id in spin_loop(full_info=True, return_id=True, skip_desel=True):
cur_spin_id = spin_id
file_name = "map%s" % (cur_spin_id .replace('#', '_').replace(':', '_').replace('@', '_'))
dx.map(params=['dw', 'pA', 'kex'], map_type='Iso3D', spin_id=":1@N", inc=ds.dx_inc, lower=None, upper=None, axis_incs=5, file_prefix=file_name, dir=ds.resdir, point=None, point_file='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)
# Switch back to model pipe.
pipe.switch(pipe_name=pipe_name_MODEL)
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print("Did following number of iterations: %i"%i)
# Do a dx map.
# To map the hypersurface of chi2, when altering kex, dw and pA.
if ds.opendx:
# 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_r2eff, pipe_to=pipe_name_MODEL_MAP, bundle_to = pipe_bundle)
pipe.switch(pipe_name=pipe_name_MODEL_MAP)
dx_params = ['dw', 'pA', 'kex']
for cur_spin, mol_name, resi, resn, spin_id in spin_loop(full_info=True, return_id=True, skip_desel=True):
cur_spin_id = spin_id
dx_point = []
for dx_param in dx_params:
set_val = getattr(cur_spin, dx_param)
dx_point.append( set_val )
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", 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)
# Now do fitting.
print("Analysing with MODEL:%s."%(model_analyse))
# Remove insignificant
