def back_calc_peak_intensities(spin=None, exp_type=None, frq=None, offset=None, point=None):
"""Back-calculation of peak intensity for the given relaxation time.
@keyword spin: The specific spin data container.
@type spin: SpinContainer instance
@keyword exp_type: The experiment type.
@type exp_type: str
@keyword frq: The spectrometer frequency.
@type frq: float
@keyword offset: For R1rho-type data, the spin-lock offset value in ppm.
@type offset: None or float
@keyword point: The dispersion point data (either the spin-lock field strength in Hz or the nu_CPMG frequency in Hz).
@type point: float
@return: The back-calculated peak intensities for the given exponential curve.
@rtype: numpy rank-1 float array
"""
# Check.
if not has_exponential_exp_type():
raise RelaxError("Back-calculation is not allowed for the fixed time experiment types.")
# The key.
param_key = return_param_key_from_data(exp_type=exp_type, frq=frq, offset=offset, point=point)
# Create the initial parameter vector.
param_vector = assemble_param_vector(spins=[spin], key=param_key)
# The peak intensities and times.
values = []
errors = []
times = []
for time in loop_time(exp_type=exp_type, frq=frq, offset=offset, point=point):
# The data.
values.append(average_intensity(spin=spin, exp_type=exp_type, frq=frq, offset=offset, point=point, time=time))
errors.append(average_intensity(spin=spin, exp_type=exp_type, frq=frq, offset=offset, point=point, time=time, error=True))
times.append(time)
# The scaling matrix in a diagonalised list form.
scaling_list = []
for i in range(len(param_vector)):
scaling_list.append(1.0)
# Initialise the relaxation fit functions.
model = Relax_fit_opt(model='exp', num_params=len(spin.params), values=values, errors=errors, relax_times=times, scaling_matrix=scaling_list)
# Make a single function call. This will cause back calculation and the data will be stored in the C module.
model.func(param_vector)
# Get the data back.
results = model.back_calc_data()
# Return the correct peak height.
return results
def back_calc(spin=None, relax_time_id=None):
"""Back-calculation of peak intensity for the given relaxation time.
@keyword spin: The spin container.
@type spin: SpinContainer instance
@keyword relax_time_id: The ID string for the desired relaxation time.
@type relax_time_id: str
@return: The peak intensity for the desired relaxation time.
@rtype: float
"""
# Create the initial parameter vector.
param_vector = assemble_param_vector(spin=spin)
# The keys.
keys = list(spin.peak_intensity.keys())
# The peak intensities and times.
values = []
errors = []
times = []
for key in keys:
values.append(spin.peak_intensity[key])
errors.append(spin.peak_intensity_err[key])
times.append(cdp.relax_times[key])
# A fake scaling matrix in a diagonalised list form.
scaling_list = []
for i in range(len(param_vector)):
scaling_list.append(1.0)
# Initialise the relaxation fit functions.
model = Relax_fit_opt(model=spin.model,
num_params=len(spin.params),
values=values,
errors=errors,
relax_times=times,
scaling_matrix=scaling_list)
# Make a single function call. This will cause back calculation and the data will be stored in the C module.
model.func(param_vector)
# Get the data back.
results = model.back_calc_data()
# Return the correct peak height.
return results[keys.index(relax_time_id)]
def back_calc(spin=None, relax_time_id=None):
"""Back-calculation of peak intensity for the given relaxation time.
@keyword spin: The spin container.
@type spin: SpinContainer instance
@keyword relax_time_id: The ID string for the desired relaxation time.
@type relax_time_id: str
@return: The peak intensity for the desired relaxation time.
@rtype: float
"""
# Create the initial parameter vector.
param_vector = assemble_param_vector(spin=spin)
# The keys.
keys = list(spin.peak_intensity.keys())
# The peak intensities and times.
values = []
errors = []
times = []
for key in keys:
values.append(spin.peak_intensity[key])
errors.append(spin.peak_intensity_err[key])
times.append(cdp.relax_times[key])
# A fake scaling matrix in a diagonalised list form.
scaling_list = []
for i in range(len(param_vector)):
scaling_list.append(1.0)
# Initialise the relaxation fit functions.
model = Relax_fit_opt(model=spin.model, num_params=len(spin.params), values=values, errors=errors, relax_times=times, scaling_matrix=scaling_list)
# Make a single function call. This will cause back calculation and the data will be stored in the C module.
model.func(param_vector)
# Get the data back.
results = model.back_calc_data()
# Return the correct peak height.
return results[keys.index(relax_time_id)]
def back_calc_peak_intensities(spin=None, spin_id=None, exp_type=None, frq=None, offset=None, point=None):
"""Back-calculation of peak intensity for the given relaxation time.
@keyword spin: The specific spin data container.
@type spin: SpinContainer instance
@keyword spin_id: The optional spin ID string for use in warning messages.
@type spin_id: str or None
@keyword exp_type: The experiment type.
@type exp_type: str
@keyword frq: The spectrometer frequency.
@type frq: float
@keyword offset: For R1rho-type data, the spin-lock offset value in ppm.
@type offset: None or float
@keyword point: The dispersion point data (either the spin-lock field strength in Hz or the nu_CPMG frequency in Hz).
@type point: float
@return: The back-calculated peak intensities for the given exponential curve.
@rtype: numpy rank-1 float array
"""
# Check.
if not has_exponential_exp_type():
raise RelaxError("Back-calculation is not allowed for the fixed time experiment types.")
# The key.
param_key = return_param_key_from_data(exp_type=exp_type, frq=frq, offset=offset, point=point)
# Create the initial parameter vector.
param_vector = assemble_param_vector(spins=[spin], key=param_key)
# The peak intensities and times.
values = []
errors = []
times = []
for time in loop_time(exp_type=exp_type, frq=frq, offset=offset, point=point):
# Check the peak intensity keys.
int_keys = find_intensity_keys(exp_type=exp_type, frq=frq, offset=offset, point=point, time=time)
for i in range(len(int_keys)):
if int_keys[i] not in spin.peak_intensity:
if spin_id:
warn(RelaxWarning("The spin %s peak intensity key '%s' is not present, skipping the back-calculation." % (spin_id, int_keys[i])))
else:
warn(RelaxWarning("The peak intensity key '%s' is not present, skipping the back-calculation." % int_keys[i]))
return
# The data.
values.append(average_intensity(spin=spin, exp_type=exp_type, frq=frq, offset=offset, point=point, time=time))
errors.append(average_intensity(spin=spin, exp_type=exp_type, frq=frq, offset=offset, point=point, time=time, error=True))
times.append(time)
# The scaling matrix in a diagonalised list form.
scaling_list = []
for i in range(len(param_vector)):
scaling_list.append(1.0)
# Initialise the relaxation fit functions.
model = Relax_fit_opt(model='exp', num_params=len(spin.params), values=values, errors=errors, relax_times=times, scaling_matrix=scaling_list)
# Make a single function call. This will cause back calculation and the data will be stored in the C module.
model.func(param_vector)
# Get the data back.
results = model.back_calc_data()
# Return the correct peak height.
return results