def residual_quartic(param):
'''Function which computes the residual (as sum of squares) comparing the
ratio of expt to theoretical intensity ratio to the sensitivity profile
modelled as a line, ( 1+ c1*x + c2*x**2 + c3*x**3 + c4*x**4 )
param : T, c1, c2, c3, c4
'''
TK = param[0]
computed_D2 = compute_series.spectra_D2(TK, OJ_D2, QJ_D2, SJ_D2)
computed_HD = compute_series.spectra_HD(TK, OJ_HD, QJ_HD, SJ_HD)
computed_H2 = compute_series.spectra_H2_c(TK, OJ_H2, QJ_H2)
# ------ D2 ------
trueR_D2 = gen_intensity_mat(computed_D2, 2)
expt_D2 = gen_intensity_mat(dataD2, 0)
I_D2 = np.divide(expt_D2, trueR_D2)
I_D2 = clean_mat(I_D2)
# ----------------
# ------ HD ------
trueR_HD = gen_intensity_mat(computed_HD, 2)
expt_HD = gen_intensity_mat(dataHD, 0)
I_HD = np.divide(expt_HD, trueR_HD)
I_HD = clean_mat(I_HD)
# ----------------
# ------ H2 ------
trueR_H2 = gen_intensity_mat(computed_H2, 2)
expt_H2 = gen_intensity_mat(dataH2, 0)
I_H2 = np.divide(expt_H2, trueR_H2)
I_H2 = clean_mat(I_H2)
# ----------------
#I_H2 = clean_and_scale_elements(I_H2, index_H2, 2)
#I_HD = clean_and_scale_elements(I_HD, index_HD, 2)
#I_D2 = clean_and_scale_elements(I_D2, index_D2, 2)
# generate the RHS : sensitivity factor
sD2 = gen_s_quartic(computed_D2, param)
sHD = gen_s_quartic(computed_HD, param)
sH2 = gen_s_quartic(computed_H2, param)
# residual matrix
eD2 = (np.multiply(wMat_D2, I_D2)) - sD2
eHD = (np.multiply(wMat_HD, I_HD)) - sHD
eH2 = (np.multiply(wMat_H2, I_H2)) - sH2
eD2 = clean_mat(eD2)
eHD = clean_mat(eHD)
eH2 = clean_mat(eH2)
# E = np.sum(np.square(eD2)) + np.sum(np.square(eHD))\
# + np.sum(np.square(eH2))
E=np.sum(np.abs(eD2)) + np.sum(np.abs(eHD)) +\
np.sum(np.abs(eH2))
return (E)
param_quartic = np.zeros((5)) param_quartic[0] = 298 param_quartic[1] = -0.9340 param_quartic[2] = -0.2140 param_quartic[3] = -0.00100 param_quartic[4] = -0.000001 # ------------------------------------------------ # ------------------------------------------------ wMat_D2 = 1 wMat_HD = 1 wMat_H2 = 1 computed_D2 = compute_series.spectra_D2(299, OJ_D2, QJ_D2, SJ_D2) computed_HD = compute_series.spectra_HD(299, OJ_HD, QJ_HD, SJ_HD) computed_H2 = compute_series.spectra_H2_c(299, OJ_H2, QJ_H2) trueR_D2 = gen_intensity_mat(computed_D2, 2) expt_D2 = gen_intensity_mat(dataD2, 0) trueR_HD = gen_intensity_mat(computed_HD, 2) expt_HD = gen_intensity_mat(dataHD, 0) trueR_H2 = gen_intensity_mat(computed_H2, 2) expt_H2 = gen_intensity_mat(dataH2, 0) I_D2 = np.divide(expt_D2, trueR_D2) I_HD = np.divide(expt_HD, trueR_HD) I_H2 = np.divide(expt_H2, trueR_H2)