s_AYTY.f90: Description of the input/output structure Purpose: Program to generate synthetic synthetic spectra using the SAlTY line list at specified temperatures. The spectrum is given either as a stick diagram (cm/molecule), or in the form of cross-sections with a Gaussian/Doppler profile on a grid of frequency points. (cm^2/molecule). The partition function value can be also recomputed, if it is not provided by the user. Input structure: ! number of Transition files to read ! read*,nfiles ! names of Transition files ! do i = 1,nfiles read*,intfilename(i) enddo ! name of the Energy file ! read*,enrfilename ! read swap file (set to null) ! read*,swapfile ! Read quantum number character count (how many quantum numbers to display after J) (bytes) read*,qncount ! temperature (K), partition function; ! if partfunc <0 the partition function will be computed using the energies provided ! read*,temp,partfunc ! frequency range (cm-1) and number of grid points; the latter is not referenced for proftype='stick' ! read*,freql,freqr,npoints ! form of spectra (profiles): 'gauss', 'doppler', 'bin' or 'stick' ! read*,proftype ! ! type of spectra: ! 'absorption': absorption coefficients (cm/molecule) ! 'emission': emission coefficients (Ergs/mol/Sr) ! 'partfunc': partition function for a series of temperatures together with derivatives ! read*,specttype ! HWPar = HWHM (cm-1) if ProfType='gauss' ! HWPar = molecular mean molar mass (g) if ProfType='doppler' ! HWPar = a print our threshold for absorption coefficient (cm/mol) if ProfType='stick' ! read*, HWPar ! intensity cutoff (cm/molecule or Ergs/mol/Sr) to spead up evaluation of intensity, can be set negative for a zero-cutoff. ! not referenced for 'stick' ! read*,thresh ! !Output structure: ! for 'gauss', 'doppler', 'bin' ! print('(2(1x,es16.8))'), (Freq(i), Intens(i), i = 1, Npoints) ! for 'stick' the typical record has the following format: ! nu(cm-1) I(cm/molecule) J_f E_f J_i E_i G_f v1 v2 v3 v4 v5 v6 Gvib K_f G_rot <- G_i v1 v2 v3 v4 v5 v6 Gvib K_i G_rot 9.97690180E+01 8.46211110E-23 41 2298.7310 <- 40 2198.9620 3 0 0 0 0 0 0 1 5 3 <- 4 0 0 0 0 0 0 1 5 4 ! where i,f stand for initial and final states, respectively; ! v1 v2 v3 v4 v5 v6 are the normal mode quantum numbers; ! G_(f/i), Gvib, and Grot are total, vibrational and rotational symmetries; ! E_i and E_f are the rovibrational term values; ! J_(f/i),K_(f/i) are the rotational quantum numbers: angular momentum and projection of ! the angular momentum onto the z-axis.