*****************************************************
** Fitting artificially generated data
****** The System ***********************************
spectrometer(MHz) *
spinning_freq(kHz) *
channels C13
nuclei C13
atomic_coords *
cs_isotropic *
csa_parameters *
j_coupling *
quadrupole *
dip_switchboard *
csa_switchboard *
exchange_nuclei *
bond_len_nuclei *
bond_ang_nuclei *
tors_ang_nuclei *
groups_nuclei *
******* Pulse Sequence ******************************
CHN 1
timing(usec) (1000)60
power(kHz) 0
phase(deg) 0
freq_offs(kHz) 0
******* Variables ***********************************
** This section was used to generate the "data"
*err=0.04*(rand(60,1)-0.5)
** err is uniformly distributed from -0.02 to 0.02
*A=1
*k=0.1
*signal_re=A*(1-exp(-k*t_1))+err
******************************************************
** Data fitting section
A=2
k=0.4
signal_re=A*(1-exp(-k*t_1))
fit_par A k
******* Options **********
rho0 I1z
observables I1z
EulerAngles *
n_gamma *
line_broaden(Hz) *
zerofill *
FFT_dimensions *
options -am -l0 -re -confint
***********************************
** Finding minimum of a function **
****** The System *****************
spectrometer(MHz) *
spinning_freq(kHz) *
channels C13
nuclei C13
atomic_coords *
cs_isotropic *
csa_parameters *
j_coupling *
quadrupole *
dip_switchboard *
csa_switchboard *
exchange_nuclei *
bond_len_nuclei *
bond_ang_nuclei *
tors_ang_nuclei *
groups_nuclei *
******* Pulse Sequence ******************************
CHN 1
timing(usec) 0
power(kHz) 0
phase(deg) 0
freq_offs(kHz) 0
******* Variables ***********************************
penalty sqrt((x-1)^2+(y+10)^2)
fit_par x y
******* Options **********
rho0 I1z
observables I1z
EulerAngles *
n_gamma *
line_broaden(Hz) *
zerofill *
FFT_dimensions *
options -po -am
********************************************************************
** Solving linear system of equations A*x=b using least squares **
****** The System **************************************************
spectrometer(MHz) *
spinning_freq(kHz) *
channels C13
nuclei C13
atomic_coords *
cs_isotropic *
csa_parameters *
j_coupling *
quadrupole *
dip_switchboard *
csa_switchboard *
exchange_nuclei *
bond_len_nuclei *
bond_ang_nuclei *
tors_ang_nuclei *
groups_nuclei *
******* Pulse Sequence ******************************
CHN 1
timing(usec) (0)2
power(kHz) 0
phase(deg) 0
freq_offs(kHz) 0
******* Variables ***********************************************
A=["1 2; 3 5"]
b=["1; 2"]
x=["0; 0"]
fit_re=["0; 0"]
signal_1_re=A*x-b
fit_par x([1:2])
******* Options **********
rho0 I1z
observables I1z
EulerAngles *
n_gamma *
line_broaden(Hz) *
zerofill *
FFT_dimensions *
options -am -x0 -re
