Stick spectra

LTE/Non-LTE: Choose LTE or Non-LTE.
If you choose LTE, please ignore # Calculate non-LTE # section.
If you choose Non-LTE, more details can be found from Non-LTE.

Temperature: Please provide temperature in unit of K.

WnWlUnit: Choose to provide the range of wavenumber wn in unit of cm-1 (cm⁻¹), or wavelength in unit of um (μm) or nm.

Range: Give two values as the minimum and maximum of the wavenumber range in unit of cm⁻¹ or wavelength range in unit of μm or nm. Please use the same unit as WnWlUnit. Don't use , or ; between these two numbers, just leave blank here.

Absorption/Emission: Choose Absorption or Emission.

Abundance: Write the custom abundance of isotopologue for ExoMol and ExoAtom databases. The program can obtain the abundance of HITRAN and HITEMP databases from their website directly. The default abundance value is 1. Your abundance value here should be no more than 1.

The LTE intensity equation is:

$$ I (f \gets i) = \frac{g' {A}_{fi}}{8 \pi c \tilde{v}^2 _{fi}} \frac{e^{-c_2 \tilde{E}'' / T} (1 - e^{-c_2 \tilde{v} _{fi} / T})}{Q(T)} $$

The LTE emissivity equation is:

$$ \varepsilon (i \gets f) = \frac{g'{A}_{fi}hc}{4 \pi}\frac{e^{-c_2 \tilde{E}'/T}}{Q(T)}. $$

Filters

UncFilter(Y/N), Threshold(Y/N), and QNsFilter(Y/N) are filters, please see Filters.

Plot stick spectra

PlotStickSpectra(Y/N): If you need plot a figure of stick spectra (intensity or emisivity), please write Y after PlotStickSpectra(Y/N), otherwise, write N.

PlotStickSpectraMethod: Choose to plot y-axis in linear lin or logarithm log.

PlotStickSpectraWnWl: Choose to plot x-axis with wavenumber wn in unit of cm-1 (cm⁻¹), or wavelength wl in unit of um (μm) or nm.

Y-axisLimitStickSpectra: If you need set the lower limit of y-axis for plotting, please write after Y-axisLimitStickSpectra, otherwise, the default lower limit y-axis is 1e-30 ($=10^{-30}$) in unit of cm/molecule.

Example

Save wavenumber in unit of cm⁻¹ in the file.
Plot logarithm stick spectra in unit of cm/molecule and wavenumber in unit of cm⁻¹.

# Calculate stick spectra or cross sections #
LTE/Non-LTE                             LTE                       # 'LTE' or 'Non-LTE'
Temperature                             300                       # Temperature in unit of K
WnWlUnit                                wn         cm-1           # Wavenumber (wn in unit of cm-1) or wavelength (wl in unit of um or nm)
Range                                   0          30000          # Same unit as WnWlUnit
Absorption/Emission                     Absorption                # 'Absorption' or 'Emission'
Abundance                               0.993974                  # Default value is 1
UncFilter(Y/N)                          Y          0.01           # If Y, default value 0.01 cm-1
Threshold(Y/N)                          Y          1e-30          # If Y, default value 1e-30 cm/molecule
QNsFilter(Y/N)                          N          par[]   e/f[]  eS[]  v[1,1;1,0;2,;,0]  


# Calculate stick spectra #
PlotStickSpectra(Y/N)                   Y          
PlotStickSpectraMethod                  log                       # Plot in linear (lin) or logarithm (log)
PlotStickSpectraWnWl                    wn         cm-1           # Wavenumber (wn in unit cm-1) or wavelength (wl in unit[nm or um])
Y-axisLimitStickSpectra                 1e-30                     # Default value is 1e-30 cm/molecule

Save wavenumber in unit of cm⁻¹ in the file.
Plot logarithm stick spectra in unit of cm/molecule and wavelength in unit of nm.

# Calculate stick spectra or cross sections #
LTE/Non-LTE                             LTE                       # 'LTE' or 'Non-LTE'
Temperature                             300                       # Temperature in unit of K
WnWlUnit                                wn         cm-1           # Wavenumber (wn in unit of cm-1) or wavelength (wl in unit of um or nm)
Range                                   0          30000          # Same unit as WnWlUnit
Absorption/Emission                     Absorption                # 'Absorption' or 'Emission'
Abundance                               1                         # Default value is 1
UncFilter(Y/N)                          Y          0.01           # If Y, default value 0.01 cm-1
Threshold(Y/N)                          Y          1e-30          # If Y, default value 1e-30 cm/molecule
QNsFilter(Y/N)                          Y          par[]   e/f[]  eS[]  v[]  


# Calculate stick spectra #
PlotStickSpectra(Y/N)                   Y          
PlotStickSpectraMethod                  log                       # Plot in linear (lin) or logarithm (log)
PlotStickSpectraWnWl                    wl         nm             # Wavenumber (wn in unit cm-1) or wavelength (wl in unit[nm or um])
Y-axisLimitStickSpectra                 1e-30                     # Default value is 1e-30 cm/molecule

Save wavenumber in unit of μm in the file.
Plot linear stick spectra in unit of cm/molecule and wavelength in unit of nm.

# Calculate stick spectra or cross sections #
LTE/Non-LTE                             LTE                       # 'LTE' or 'Non-LTE'
Temperature                             300                       # Temperature in unit of K
WnWlUnit                                wl         um             # Wavenumber (wn in unit of cm-1) or wavelength (wl in unit of um or nm)
Range                                   0          30000          # Same unit as WnWlUnit
Absorption/Emission                     Absorption                # 'Absorption' or 'Emission'
Abundance                               0.993974                  # Default value is 1
UncFilter(Y/N)                          Y          0.01           # If Y, default value 0.01 cm-1
Threshold(Y/N)                          Y          1e-30          # If Y, default value 1e-30 cm/molecule
QNsFilter(Y/N)                          Y          par[]   e/f[]  eS[]  v[]  


# Calculate stick spectra #
PlotStickSpectra(Y/N)                   Y          
PlotStickSpectraMethod                  lin                       # Plot in linear (lin) or logarithm (log)
PlotStickSpectraWnWl                    wl         nm             # Wavenumber (wn in unit cm-1) or wavelength (wl in unit[nm or um])
Y-axisLimitStickSpectra                 1e-30                     # Default value is 1e-30 cm/molecule

Example

# Data source #
Database                                ExoMol
Molecule                                MgH
Isotopologue                            24Mg-1H
Dataset                                 XAB
MolIsoID                                666


# File path #
ReadPath                                /mnt/data/exomol/exomol3_data/
SavePath                                /home/jingxin/data/pyexocross/
LogFilePath                             /home/jingxin/data/pyexocross/log/MgH_ExoMol_stick_Ab.log


# Functions #
Conversion                              0
PartitionFunctions                      0
SpecificHeats                           0
CoolingFunctions                        0
Lifetimes                               0
OscillatorStrengths                     0
StickSpectra                            1
CrossSections                           0


# Cores and chunks #
NCPUtrans                               4
NCPUfiles                               1
ChunkSize                               1000000


# Quantum numbers for conversion, stick spectra and cross sections #
QNslabel                                par  e/f   eS    v     Lambda   Sigma    Omega
QNsformat                               %1s  %1s   %13s  %3d   %2d      %7.1f    %7.1f


# Calculate stick spectra or cross sections #
LTE/Non-LTE                             LTE                       # 'LTE' or 'Non-LTE'
Temperature                             300                       # Temperature in unit of K
WnWlUnit                                wn         cm-1           # Wavenumber (wn in unit of cm-1) or wavelength (wl in unit of um or nm)
Range                                   0          30000          # Same unit as WnWlUnit
Absorption/Emission                     Absorption                # 'Absorption' or 'Emission'
Abundance                               1                         # Default value is 1
UncFilter(Y/N)                          Y          0.01           # If Y, default value 0.01 cm-1
Threshold(Y/N)                          Y          1e-30          # If Y, default value 1e-30 cm/molecule
QNsFilter(Y/N)                          N          par[]   e/f[]  eS[]  v[1,1;1,0;2,;,0]  


# Calculate stick spectra #
PlotStickSpectra(Y/N)                   Y          
PlotStickSpectraMethod                  log                       # Plot in linear (lin) or logarithm (log)
PlotStickSpectraWnWl                    wn         cm-1           # Wavenumber (wn in unit cm-1) or wavelength (wl in unit[nm or um])
Y-axisLimitStickSpectra                 1e-30                     # Default value is 1e-30 cm/molecule

# Data source #
Database                                ExoMol
Molecule                                NO
Isotopologue                            14N-16O
Dataset                                 XABC
MolIsoID                                81


# File path #
ReadPath                                /mnt/data/exomol/exomol3_data/
SavePath                                /home/jingxin/data/pyexocross/
LogFilePath                             /home/jingxin/data/pyexocross/log/NO_HITRAN_stick_Em_T2000_wl150-1000.log


# Functions #
Conversion                              0
PartitionFunctions                      0
SpecificHeats                           0
CoolingFunctions                        0
Lifetimes                               0
OscillatorStrengths                     0
StickSpectra                            1
CrossSections                           0


# Cores and chunks #
NCPUtrans                               8
NCPUfiles                               1
ChunkSize                               1000000


# Quantum numbers for conversion, stick spectra and cross sections #
QNslabel                                +/-    e/f     State    v     Lambda   Sigma    Omega
QNsformat                               %1s    %1s     %5s      %5d   %5d      %5.1f    %5.1f


# Calculate stick spectra or cross sections #
LTE/Non-LTE                             LTE                       # 'LTE' or 'Non-LTE'
Temperature                             2000                      # Temperature in unit of K
WnWlUnit                                wl         nm             # Wavenumber (wn in unit of cm-1) or wavelength (wl in unit of um or nm)
Range                                   150        1000           # Same unit as WnWlUnit
Absorption/Emission                     Emission                  # 'Absorption' or 'Emission'
Abundance                               0.993974                  # Default value is 1
UncFilter(Y/N)                          Y          0.01           # If Y, default value 0.01 cm-1
Threshold(Y/N)                          Y          1e-30          # If Y, default value 1e-30 cm/molecule
QNsFilter(Y/N)                          Y          State[]  v[]  Lambda[]  Sigma[]  Omega[]


# Calculate stick spectra #
PlotStickSpectra(Y/N)                   Y          
PlotStickSpectraMethod                  log                       # Plot in linear (lin) or logarithm (log)
PlotStickSpectraWnWl                    wn         cm-1           # Wavenumber (wn in unit cm-1) or wavelength (wl in unit[nm or um])
Y-axisLimitStickSpectra                 1e-30                     # Default value is 1e-30 cm/molecule

# Data source #
Database                                HITRAN
Molecule                                NO
Isotopologue                            14N-16O
Dataset                                 NO-HITRAN
MolIsoID                                81


# File path #
ReadPath                                /home/jingxin/data/HITRAN/NO.par
SavePath                                /home/jingxin/data/pyexocross/
LogFilePath                             /home/jingxin/data/pyexocross/log/NO_HITRAN_stick_Em_T1000_wn1000-5000.log


# Functions #
Conversion                              0
PartitionFunctions                      0
SpecificHeats                           0
CoolingFunctions                        0
Lifetimes                               0
OscillatorStrengths                     0
StickSpectra                            1
CrossSections                           0


# Cores and chunks #
NCPUtrans                               4
NCPUfiles                               1
ChunkSize                               1000000


# Quantum numbers for conversion, stick spectra and cross sections #
QNslabel                                J       X     Omega   v1      m      Sym    
QNsformat                               %5s     %2s   %3s     %2d     %1s    %1s


# Calculate stick spectra or cross sections #
LTE/Non-LTE                             LTE                       # 'LTE' or 'Non-LTE'
Temperature                             1000                      # Temperature in unit of K
WnWlUnit                                wl         nm             # Wavenumber (wn in unit of cm-1) or wavelength (wl in unit of um or nm)
Range                                   1700       1900           # Same unit as WnWlUnit
Absorption/Emission                     Emission                  # 'Absorption' or 'Emission'
Abundance                               0.993974                  # Default value is 1
UncFilter(Y/N)                          N          0.005          # If Y, default value 0.01 cm-1
Threshold(Y/N)                          N          1e-30          # If Y, default value 1e-30 cm/molecule
QNsFilter(Y/N)                          Y          J[]   X[]    Omega[]


# Calculate stick spectra #
PlotStickSpectra(Y/N)                   Y          
PlotStickSpectraMethod                  lin                       # Plot in linear (lin) or logarithm (log)
PlotStickSpectraWnWl                    wl         nm             # Wavenumber (wn in unit cm-1) or wavelength (wl in unit[nm or um])
Y-axisLimitStickSpectra                 1e-30                     # Default value is 1e-30 cm/molecule