GEISA-97 management softwares description 

 

 


GEISA INDIVIDUAL LINES SPECTROSCOPIC DATABANK MANAGEMENT SOFTWARE DESCRIPTION

General Overview

The GEISA-97 individual lines spectroscopic databank management software is a FORTRAN software package requiring standard format input files or lines ( Chédin et al., 1982, 1985; Husson et al., 1992 ). This software, implemented on the GEISA Internet site for user's friendly on line use, makes it possible various kinds of extractions such as: copy or creation of sub-files compatible whith the structure of the GEISA programs, analysis, list, extractions of transitions for one or several molecules (see Table 1).

Table 1. Main options and functions of the GEISA software  

Option 

Function

INF 

VERS 

For a given edition of GEISA, this function lists the existing molecular species with their numerical codes, isotopes , and the number of available transitions per molecule and the various options for the GEISA software.

LISTE 

This function gives the list of he GEISA software available options , as well as related key words. 

ANAL 

For one or more molecules of the database, this function lists the mean and the maximum values of intensities in cm molecule-1, the mean halfwidth in cm-1atm-1, the molecules and associated isotop species with related available number of entries. 

TRANS 

This function prints the list of the available transitions for selected molecules of the database.

ANL 

This option provides a quick analysis of the database contents between two frequencies NU1 and NU2 with an analysis step DNU. The output is similar to the option INF, function ANAL. In any spectral interval DNU of a given molecule, it is possible (optional) to plot histograms of intensities and/or of ground level energies for available transitions.

LST 

In any spectral range, this option extracts a set of vibro-rotational transitions associated with a given vibrational transition corresponding to a given molecule and a given isotopic species. The output can be stored in a sequential file.

TRS 

This option provides for each molecule the list and the description of the available vibrational transitions in a given spectral region, namely: the position of the first and the last lines, the values of their intensities, as well as the maximum intensity value.

EXT 

This option makes it possible to extract from the database a spectral range between frequencies NU1 and NU2 for molecules and isotopes of interest. The output can be stored in a sequential file.

COP 

This option extracts from the database a spectral range of interest and copies it in a file with a structure similar to GEISA (GEISA software compatible binary format).

CRE 

From a GEISA format compatible sub-file, ordered according to increasing wavenumbers, this option generates a GEISA software compatible binary file. 

Main frame interactive mode use of the GEISA software

The necessary input data for the main frame interactive run of the GEISA software processes are provided through a namelist of symbolic name geisa. This namelist is implemented in a command line record having the following required format:

  • the first character is a blank;
  • the second character is the character & immediately followed by the symbolic name geisa;
  • the symbolic name geisa is followed by a blank and then by a group of data separated by commas.
  • the end of a data group is indicated by a slash (/) preceded by a blank character.
  • An element of the namelist data is formed by a keyword, representing either a simple variable or an array followed by the symbol =, and then by, either a single constant or by a list of constants separated by commas (in the case of the array). The character-type constants values have to be put in between quotes.

    The GEISA software keywords are listed in the first column of Table 2; the type of the related data is in column two, and the associated default values are in column three (if some).

    Table 2. List of available options in the GEISA software and required key words

    Key word (symbolic names)

    Type of data 

    Default value 

    ANAL

    ANAL='OUI' for an express-analysis of the database content.

    ANAL='NON'- no analysis.

    Character*3

    ANAL='NON'

    DNU

    Step for the study (cm-1 ) in the spectral interval NU1, NU2

    Real*4

    DNU=NU1-NU2

    FORMAT

    Format='BINAIRE' (to create a GEISA binary format output file on the logical unit JUNI)

    Format='FORMATE' (to create an ASCII file)

    Character

    HISTO

    HISTO='INTE' (to plot histograms of intensities)

    HISTO='BASE' (to plot histograms of the lower energy levels)

    HISTO='DEUX' (to plot both the above kinds of histograms)

    Character

    ISOT

    ISOT= codes of isotopes of interest, separated by comma.

    Integer*2

    (Array)

    All available isotopes are selected

    JUNI

    logical unit number (7 < JUNI <99) for the output file (e.g. if JUNI=15, the file fort.15 will be created). 

    Integer*2

    JUNI=10

    IUNI

    logical unit number (7 < IUNI <99) for the input file (e.g. if IUNI=8, the program will read data from fort.8 file)

    Integer*2

    IUNI=2

    LISTE

    LISTE='OPT' output of all the software available options with their keywords.

    LISTE='OUI' printed output of the results.

    LISTE='NON' no printed output of the results.

    Character*3

    No printed output of the results

    MOLE

    MOLE=list of molecules of interest separated by commas: (e.g. MOLE='h2o','h2so4')

    Character

    (Array)

    All molecules are selected

    NBCLAS

    NBCLAS=number of classes for histogram plots.

    Integer*2

    NBCLAS=10

    NU1, NU2

    NU1=lower limit of the actual spectral range

    NU2=upper limit of the actual spectral range (in cm-1)

    Real*4

    PGM

    PGM='ANL' for the option ANL

    PGM='COP' for the option COP

    PGM='CRE' for the option CRE

    PGM='EXT' for the option EXT

    PGM='INF' for the option INF

    PGM='LST' for the option LST

    PGM='TRS' for the option TRANSITION

    Character*3

    TRS1

    TRS1=vibrational identification of the upper level of the transition (e.g. TRS1='001'

    Character

    TRS2

    TRS2=vibrational identification of the lower level of the transition (e.g. TRS2='000')

    Character

     

    The command lines for the GEISA individual lines spectroscopic databank mainframe management software are summarized in Table 3 which illustrates the results of the option INF, function LISTE='OPT'.

    Table 3. Summary of the command lines for the GEISA individual lines spectroscopic databank mainframe management software.

    &geisa pgm='anl',nu1,nu2,dnu,mole,anal / 
    &geisa pgm='anl',nu1,nu2,dnu,mole,isot,histo,nbclas /
    &geisa pgm='cop',nu1,nu2 /
    &geisa pgm='cre',format,juni /
    &geisa pgm='ext',nu1,nu2,mole,isot,liste,format,juni /
    &geisa pgm='inf' /
    &geisa pgm='inf',liste='opt' /
    &geisa pgm='lst',nu1,nu2,mole,isot,liste,format,juni,iuni /
    &geisa pgm='trs',nu1,nu2,mole,iuni /

    Internet interactive mode use of the GEISA software

    This software package has overall the same options as described above and provides, free of charge, the user with the advantages of Internet oriented program tools, to make by himself any extraction from GEISA including the databank as a whole.

    To access the GEISA Internet server:

    http://ara01.polytechnique.fr

    the user has to get an individual login and a password upon request at:

    http://ara01.polytechnique.fr/registration (username: registerme, no password)

    The Internet available options and their correspondance to those of the GEISA individual lines spectroscopic databank main frame management software are listed in Table 4 :

    Table 4. Internet available options of the GEISA individual lines spectroscopic databank management software

    OPTIONS

    Description

    anl_anal

    Analysis per molecule witin the selected spectral range, with the specified step. This option outputs the moyen, maximum intensities of transitions; the moyen halfwidth and the number of transitions for each isotope.

    This option corresponds to the option ANL of the GEISA mainframe software.

    anl_histo

    Plot of histograms of intensities and/or of ground level energies for ransitions available within the selected spectral range.

    This option corresponds to the option ANL of the GEISA mainframe software.

    cop

    This option allows the user to recopy from the GEISA data file a spectral range of interest. The output file has the GEISA compatible binary format to be used as an input file for anal_local, histo_local, cop_local, ext_local, lst_local, and trs_local options.

    This option corresponds to the option COP of the GEISA mainframe software.

    cre

    This option allows the user to convert the GEISA ASCII format files into the GEISA compatible binary ones to be used as input files for the above mentioned "local" options.

    This option corresponds to the option CRE of the GEISA mainframe software.

    ext

    This option is designed to extract from the GEISA database the transitions selected by molecules and isotopes being within the specified spectral range. The user can set up the output file format (text or binary) as well as require the compression of the output file (optional).

    This option corresponds to the option EXT of the GEISA mainframe software.

    lst

    These options correspond to the options LST and TRS of the GEISA mainframe software.

    trs

    anl_anal_local

    Same functions as the options listed above but applicable to a GEISA compatible binary file, created using the options "CRE", "EXT" or "COP", and written on the user's computer (local host).

    anl_histo_local

    cop_local

    Same functions as the options listed above but applicable to a GEISA compatible binary file, created using the options "CRE", "EXT" or "COP", and written on the user's computer (local host).

    ext_local

    lst_local

    trs_local

    REFERENCES

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    GEISA INFRARED ABSORPTION CROSS-SECTIONS DATABANK MANAGEMENT SOFTWARE DESCRIPTION

    There are two equivalent versions of the GEISA cross-sections spectroscopic databank: one designed for main frame systems (Husson et al., 1992), and the other one for IBM-PC compatibles (Husson et al., 1994; Chursin et al., 1995, 1997).

    The main frame UNIX version of the cross-sections file occupies 127,352,061 bytes on the hard disk and the IBM-PC version 47,167,430 bytes due to the use of an internal binary format for the data representation. Examples of the direct image of the GEISA-97 cross-sections file lines records are given in Table 5. For each of the listed entries is provided the FORTRAN format of: the wavenumber, w (cm-1), in column one; the absorption cross-section value, s(w) (cm2molecule-1), in column two; the identification code M of the molecule, in column three, and the code C related with the atmospheric conditions (T and P), in column four. There is a total of 162 atmospheric condition codes listed in Table 6, where the atmospheric condition codes C are in column one, and the temperature T (in K) and pressure P (in Pa) in columns two and three respectively.

    To use and to manage the GEISA cross-sections files, two versions of the related software have been developed: the CROSS_U program to be used on the main frame systems and the CROSSUTI.EXE program designed for IBM-PC compatibles. The CROSS_U program allows the user to make extractions, from the whole file, the data being selected by the molecule type and the temperature and pressure experimental conditions. Graphic tools are included in the IBM-PC management software package, in the purpose of displaying selected cross-sections plotting information, as well as of making extraction of selected data. Both programs are equipped with an interactive user-friendly menu (Chursin et al., 1995, 1997).

    GEISA cross-sections database internet management version

    All the functions of the CROSS_U program are available for online use on the GEISA Internet site: http://ara01.polytechnique.fr

    The option "ext" of the GEISA cross-sections database internet server allows one to extract and to store in a separate file data of interest selected by molecule type, temperature/pressure, and spectral range. Various formats can be used for the output file, such as ASCII UNIX, ASCII MS DOS, binary IEEE-format, binary MS DOS.

    gzip or compress utilities are available upon request.

    Practical use of the "ext" option

    1) Use checkboxes to select the molecules and the temperatures/pressures of interest or check "All molecules of the following list" box to extract all the available data.

    Attention! If for a given molecule only a selection of temperature/pressure conditions is of interest, check only this selection and uncheck the name of the molecule. In case the molecule name is checked, the program will extract all the data available for this molecule, ignoring the selection of temperature/pressure boxes.

    2) Type, in the "Selecting the spectral limits in cm-1" windows, the lower and upper limits of the spectral range.

    3) Specify the output configuration:

    use checkboxes to select:

    the display mode: shortned (by default) or full- in the latter the results will be outputed on the screen (not recommended for long spectral ranges);

    the file name type: unix (by default) or MS DOS;

    the file type: no file, UNIX text (by default), MS DOS text, binary IEEE or binary MS DOS;

    the compressing mode: no compression, compress with COMPRESS utility (by default), or compress with GZIP utility. The use of compression is strongly recommended, because it speeds up the transfer rate from the GEISA host to the user's host.

    4) Do not use the checkboxes from "Auxiliary choises" (reserved for the system administration).

    5) Press the "Submit Query" button to run the task or the "Reset" button to cancel.

    6) The user should save the results on the local host using the "Save As" dialogue box of NETSCAPE.

    REFERENCES

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