Tutorial: LineIdentification function

This function identifies molecules in a given spectrum/spectra.

Input parameters:

Noise: noise level (in K), (default: 0.1 K). All parts of the spectrum with intensities lower than the noise level are ignored.
MaxOverestimationHeight: defines the overestimation factor of the modeled single molecule spectrum (in %), (default: 10 %).
Please note, the input parameter MaxOverestimationHeight has to be given in % and does not define the final overestimation limit directly which is given by MaxOverestimationHeight + 100 %. If the modeled spectrum does not overestimate the observed spectrum, the corresponding molecule is “for now” identified and the fitted molfit file is added to the overall molfit file which is used at the end of the line identification process to determine the final contribution of each molecule.
SourceName: This parameter defines the path and the name of a source (template) molfit file which is used for the single molecule fits. Whenever the LineIdentification function fits
the contribution of one of the molecules included in the source molfit file the definitions herein are used instead of the definitions in the default molfit file, see description below.
This offers the possibility to fit the contribution(s) of one or more molecules with a different number of components, ranges, initial values etc. as defined in the default molfit file. In
order to perform the single molecule fits for molecules which are not described by the source molfit file, the LineIdentification function uses the definitions in the default molfit file, see below.
DefaultMolfitFile: This parameter defines the path and name of a so-called default molfit file which is used to fit the contribution of each molecule. The default molfit file defines for one molecule the number of components, the ranges and initial values for each parameter and has to be defined in the extended molfit format. During the line identification process the name of the (first) molecule defined in the default molfit file is replaced by the name of the current molecule.
Tolerance: defines the max. fraction (in %) of overestimated lines. If the fraction of overestimated lines in the result of a single molecule fit is lower than the given threshold, the corresponding molecule is “for now” identified and the optimized molfit file is considered in the final overall fit.
SelectedMolecules: A (python) list defining molecules which should be excluded from or considered only by the line identification process. In general, the LineIdentification function considers all molecules which are included in the database within the defined frequency range(s). In order to exclude a molecule from the line identification process, the name of the molecule has to start with "--", e.g. to exclude the molecule CH3SH;v=0; the user has to define SelectedMolecules = ["--CH3SH;v=0;"]. If the molecule names do not start with "--", the LineIdentification function consider only these molecules.
StrongMoleculeList: A (python) list including the strong (highly abundant) molecules which should be fitted at the beginning (default: “[]”).
MinColumnDensityEmis: min. column density (for core lines) of an optimized component of a single molecule fit to be included in the overall molfit file (default: 0).
MinColumnDensityAbs: min. column density (for foreground lines) of an optimized component of a single molecule fit to be included in the overall molfit file (default: 0).
NumberIteration: max. number of iterations (default: 50). This parameter is used only if no MAGIX xml files are defined by the parameters AlgorithmXMLFileSMF and AlgorithmXMLFileOverAll.
AlgorithmXMLFileSMF (only necessary, if the user wants to use another fit algorithm (than Levenberg-Marquardt) for each single molecule fit): path and name of a MAGIX xml-file defining settings for an algorithm or algorithm chain has to be given.
AlgorithmXMLFileOverAll: only necessary, if the user wants to use another fit algorithm (than Levenberg-Marquardt) for the overall fit. Therefore, the path and name of a MAGIX xml-file defining settings for an algorithm or algorithm chain has to be given.
experimentalData: This parameter offers two different possibility to send the experimental data to the LineIdentification function:
- the parameter experimentalData defines the path and name of and experimental xml-file suitable for MAGIX. For a detailed description of the MAGIX xml-file.
- the parameter experimentalData defines the path and name of and ASCII file called experimental data file, where the first column describe the frequency (in MHz) and the second column the beam temperature (intensity) of a spectrum.

The following parameters are needed, if the parameter experimentalData does NOT describe the path and name of a MAGIX xml-file:

vLSR: velocity (local standard of rest) in km s-1 (default: 0) used in the calculation of the synthetic spectra, see description for myXCLASS function (S~ref{s:myXCLASS). Please note, for the myXCLASSMapFit function, XCLASS uses the user-defined lower and upper limits of a velocity offset parameter in the molfit file, if this parameter is fitted within a MAGIX run.) Please note, using a xml-file, the vLSR parameter can be defined for each obs. data file.
TelescopeSize: for single dish observations (Inter_Flag = F): TelescopeSize describes the size of telescope (in m), (default: 1); for interferometric observations (Inter_Flag = T): TelescopeSize describes the interferometric beam FWHM size (in arcsec), (default: 1).
Inter_Flag (T/F): defines, if single dish (F) or interferometric observations (T) are described, (default: F).
t_back_flag (T/F): defines, if the user defined background temperature T_bg and temperature slope T_Slope given by the input parameters tBack and tslope describe the continuum contribution completely (t_back_flag = T) or not (t_back_flag = F) (default: T).
tBack background temperature (in K), (default: 0).
tslope temperature slope (dimensionless), (default: 0).
N_H: (has to be given only if nH_flag is set to T) Hydrogen column density (default: 0).
beta_dust: (has to be given only if nH_flag is set to T) spectral index for dust (default: 0).
kappa_1300: (has to be given only if nH_flag is set to T) kappa (default: 0.01).

The last parameter is needed to start the LineIdentification function on a cluster

clusterdef: path and name of a file containing information for the cluster as described in the CASA cookbook

Output parameters:

IdentifiedLines: contains the optimized molfit file including the fitted parameters of all identified molecules.
JobDir: absolute path of the job directory created for the current run.

Examples:

check, if the molecules "HCCCN, CH3OH, C2H5OH, CH3CN, SO, and SO2" are included in a given spectrum

# In CASA:
Noise = 0.5
MaxOverestimationHeight = 500.0
Tolerance = 65.0
MinColumnDensityEmis = 0.0
MinColumnDensityAbs = 0.0
SourceName = ""
DefaultMolfitFile = "my_LineID__default.molfit"
SelectedMolecules = ["HCCCN;v=0;", "CH3OH;v=0;", "C2H5OH;v=0;", "CH3CN;v=0;", "SO;v=0;", "SO2;v=0;"]
StrongMoleculeList = []
NumberIteration = 10
AlgorithmXMLFileSMF = ""
AlgorithmXMLFileOverAll = ""
experimentalData = "my_observation__LineID.xml"
IdentifiedLines, JobDir = LineIdentification()

Output:


Start function LineIdentification:


Creating job directory for current myXCLASS run: XCLASS/run/LineIdentification/job__16-06-2017__17-26-25__26409186/ .. done!

All files of the current LineIdentification run are stored here!


Analyze experimentalData parameter ..


Reading data from sqlite3 database .. done!
Analyze molecular data .. done!

Number of molecules in the freq. range =  6
excluded molecule =  CH3CHO;v=0;E
excluded molecule =  CH3CHO;v15=1;E
excluded molecule =  CH3CHO;v15=2;E
excluded molecule =  CH3CHO;v15=2-1;E
excluded molecule =  MgH;v=0;
excluded molecule =  CH3O-18-H;v=0;A
excluded molecule =  CH3O-18-H;v=0;
excluded molecule =  CH2DOH;v=0;
excluded molecule =  Cr-52-C;v=0;
excluded molecule =  S-34-O;v=0;
excluded molecule =  SO;v=0;#1
excluded molecule =  C-13-H3OH;v=0;E
excluded molecule =  CH3SH;v=0;
excluded molecule =  H37ClCO;v=0;
excluded molecule =  H35ClCO;v=0;
excluded molecule =  HC-13-OOH;v=0;
excluded molecule =  OO-18;v=0;
excluded molecule =  O-18-O;v=0;
excluded molecule =  C2O;v=0;
excluded molecule =  CH2C-13-HCN;v=0;
excluded molecule =  C3D;v4=1-0;
excluded molecule =  HCCCH2OD;v=0;
excluded molecule =  O2O-18;v=0;
excluded molecule =  OO-17-O;v=0;
excluded molecule =  C2H3CHO;v=0;
excluded molecule =  CH3OOH;v=0;
excluded molecule =  HDCO;v=0;#1
excluded molecule =  HDCO;v=0;
excluded molecule =  trans-HC(O)NHD;v=0;
excluded molecule =  MnO;v=0;
excluded molecule =  HC-13-(O)NH2;v=0;
excluded molecule =  HONO;v=0;
excluded molecule =  D2S-34;v=0;ortho
excluded molecule =  D2S-34;v=0;
excluded molecule =  D2S;v=0;ortho
excluded molecule =  D2S;v=0;
excluded molecule =  CCS;v=0;
excluded molecule =  HNO;v=0;
excluded molecule =  c-HCC-13-CH;v=0;
excluded molecule =  c-C-13-C2H2;v=0;
excluded molecule =  c-HC-13-CCH;v=0;
excluded molecule =  c-CCC-13-H2;v=0;
excluded molecule =  c-C3H2;v=0;#1
excluded molecule =  c-C3H2;v=0;para
excluded molecule =  c-C3H2;v=0;
excluded molecule =  CHD2CN;v=0;
excluded molecule =  NO2;v=0;
excluded molecule =  C-13-H3OH;v=0;
excluded molecule =  CH3OH;v=0;#1
excluded molecule =  HOONO;v=0;
excluded molecule =  HCCCHO;v=0;
excluded molecule =  HCOOD;v=0;
excluded molecule =  C3H7CN;v=0;
excluded molecule =  C2H3NC;v=0;
excluded molecule =  c-HCOOH;v=0;
excluded molecule =  HCOCH2OH;v=0;
excluded molecule =  c-C3HD;v=0;#1
excluded molecule =  c-C3HD;v=0;
excluded molecule =  H15NO3;v=0;
excluded molecule =  c-CCC-13-H;v=0;
excluded molecule =  a-H2CCHOH;v=0;
excluded molecule =  cis-DCOOH;v=0;
excluded molecule =  H2CNCN;v=0;
excluded molecule =  C2H5CN;v=0;
excluded molecule =  c-HC(O)SH;v=0;
excluded molecule =  CO;v=0;
excluded molecule =  c-C2H4O;v=0;para
excluded molecule =  c-C-13-CCH;v=0;
excluded molecule =  Si2C;v=0;
excluded molecule =  DC(O)NH2;v=0;
excluded molecule =  E-HNCHCN;v=0;
excluded molecule =  SO-16-O-18;v=0;
excluded molecule =  CH2(OH)C-13-HO;v=0;
excluded molecule =  C-13-H2CHCN;v=0;
excluded molecule =  c-C2H4O;v=0;
excluded molecule =  SOO-17;v=0;
excluded molecule =  t-HC-13-OOH;v=0;
excluded molecule =  NO-17;v=0;hyp2
excluded molecule =  HCOOH;v=0;
excluded molecule =  t-HCOOH;v=0;
excluded molecule =  S-33-O2;v=0;
excluded molecule =  s-H2CCHOH;v=0;
excluded molecule =  HCCCH2OH;v=0;
excluded molecule =  CH3OC-13-HO;v=0;
excluded molecule =  DCOOH;v=0;
excluded molecule =  NH2CH2CH2OH;v=0;
excluded molecule =  H2CC-13-HCN;v=0;
excluded molecule =  H2C-13-CHCN;v=0;
excluded molecule =  H18ONO2;v=0;
excluded molecule =  DNO3;v=0;
excluded molecule =  C2H5NH2;v=0;
excluded molecule =  C2H3NH2;v=0;
excluded molecule =  NH2OH;v=0;
excluded molecule =  HC(O-18)NH2;v=0;
excluded molecule =  Si-30-CC;v=0;
excluded molecule =  C-13-H2(OH)CHO;v=0;
excluded molecule =  CH2(OD)CHO;v=0;
excluded molecule =  CH3CHO;v=0;
excluded molecule =  Si-29-CC;v=0;
excluded molecule =  HOC-13+;v=0;
excluded molecule =  HCN-15;v=0;
excluded molecule =  HC-13-N;v=0;hyp1
excluded molecule =  HC-13-N;v=0;#1
excluded molecule =  HC-13-N;v=0;#2
excluded molecule =  HO-18-C+;v=0;
excluded molecule =  HCO;v=0;
excluded molecule =  HC-13-O+;v=0;#1
excluded molecule =  HC-13-O+;v=0;
excluded molecule =  HCO-17+;v=0;
excluded molecule =  HNC-13;v=0;#1
excluded molecule =  HNC-13;v=0;
excluded molecule =  HOF;v=0;
excluded molecule =  CCH;v=0;
excluded molecule =  H2CCNH;v=0;
excluded molecule =  OCl-35-O;v=0;
excluded molecule =  CH3CHO;v=0;A
excluded molecule =  C3H6O2;v=0;
excluded molecule =  Si2H2;v=0;
excluded molecule =  C3H8;v=0;
excluded molecule =  c-C3H4;v=0;
excluded molecule =  CH2CHC-13-N;v=0;
excluded molecule =  C2H3CN;v=0;#1
excluded molecule =  C2H3CN;v=0;
excluded molecule =  C-13-H3OH;v=0;A
excluded molecule =  cis-HC(O)NHD;v=0;
excluded molecule =  HONO18O;v=0;
excluded molecule =  HON18OO;v=0;
excluded molecule =  H2C-13-O;v=0;ortho
excluded molecule =  HO2;v=0;
excluded molecule =  S-34-O2;v=0;
excluded molecule =  c-C2H4S;v=0;
excluded molecule =  SOO-18;v=0;
excluded molecule =  CH3OCHO;v=0;
excluded molecule =  S2O;v=0;
excluded molecule =  DCO-18+;v=0;
excluded molecule =  DC-13-N-15;v=0;
excluded molecule =  H2CO-18;v=0;para
excluded molecule =  H2CO-18;v=0;
excluded molecule =  HNO3;v=0;
excluded molecule =  l-H2C3O;v=0;
excluded molecule =  C2H5OOCH;v=0;
excluded molecule =  O2O-17;v=0;
excluded molecule =  O3;v=0;
excluded molecule =  CH3O-18-H;v=0;E
excluded molecule =  cis-HOSO+;v=0;
excluded molecule =  H2CCHC-13-N;v=0;
excluded molecule =  TiO2;v=0;
excluded molecule =  C2H5C-13-N;v=0;
excluded molecule =  CH3COCH3;v=0;
excluded molecule =  Ti-46-O2;v=0;
excluded molecule =  CH2(OH)CDO;v=0;
excluded molecule =  HC(O)N-15-H2;v=0;
excluded molecule =  H2NCH2CN;v=0;#1
excluded molecule =  N-15-HD2;v=0;ortho
excluded molecule =  N-15-HD2;v=0;
excluded molecule =  NHD2;v=0;hyp1;ortho
excluded molecule =  NHD2;v=0;hyp1
excluded molecule =  NHD2;v=0;ortho
excluded molecule =  NHD2;v=0;
excluded molecule =  a-a-CH2DCH2OH;v=0;
excluded molecule =  S3;v=0;
excluded molecule =  C3D;v4=1;
excluded molecule =  NCHCCO;v=0;
excluded molecule =  S4;v=0;
excluded molecule =  D2CO;v=0;
excluded molecule =  H2CND;v=0;hyp1
excluded molecule =  H2CND;v=0;
excluded molecule =  g-C2H5SH;v=0;
excluded molecule =  H2CCHCN-15;v=0;
excluded molecule =  C-13-H3C-13-H2CN;v=0;
excluded molecule =  C-13-H3CH2C-13-N;v=0;
excluded molecule =  C2H5CN-15;v=0;#1
excluded molecule =  C-13-H3CH2CN;v=0;
excluded molecule =  OBr-81-O;v=0;
excluded molecule =  HOONO2;v=0;
excluded molecule =  CH3C-13-H2C-13-N;v=0;
excluded molecule =  SO-18;v=0;
excluded molecule =  CH3C-13-H2CN;v=0;
excluded molecule =  HO3;v=0;
excluded molecule =  H2C-13-O;v=0;
excluded molecule =  t-HC(O)SH;v=0;
excluded molecule =  g-C2H5S-34-H;v=0;
excluded molecule =  a-C2H5SH;v=0;
excluded molecule =  H2CNH;v=0;#1
excluded molecule =  (c-C3H2)CH2;v=0;
excluded molecule =  CH2(OH)CHO;v=0;
excluded molecule =  a-CH3CHDOH;v=0;
excluded molecule =  s-a-CH2DCH2OH;v=0;
excluded molecule =  CHOCOOH;v=0;
excluded molecule =  HDNCH2CN;v=0;
excluded molecule =  HC(O)NH2;v=0;#1
excluded molecule =  PO2;v=0;
excluded molecule =  CH3CH2C-13-N;v=0;
excluded molecule =  H2CCCHCN;v=0;
excluded molecule =  D2CO-18;v=0;
excluded molecule =  c-H2C3O;v=0;
excluded molecule =  D2NCH2CN;v=0;
excluded molecule =  PH2;v=0;
excluded molecule =  H2NCH2COOHI;v=0;
excluded molecule =  CS;v=0;#1
excluded molecule =  CS;v=0;
excluded molecule =  Se-80-O2;v=0;
excluded molecule =  C2H2O2;v=0;
excluded molecule =  CH2DoopCH2CN;v=0;
excluded molecule =  CH2DCH2CN-a;v=0;
excluded molecule =  H2NCO2CH3;v=0;
excluded molecule =  NS-33;v=0;
excluded molecule =  c-C3D;v=0;
excluded molecule =  c-C4H4NH;v=0;
excluded molecule =  NS;v=0;hyp1
excluded molecule =  SO+;v=0;
excluded molecule =  CH3CHDCN;v=0;
excluded molecule =  NS;v=0;
excluded molecule =  c-C2H4NH;v=0;
excluded molecule =  NCC(O)NH2;v=0;
excluded molecule =  CH3OCH3;v=0;
excluded molecule =  c-C3H;v=0;
excluded molecule =  Si-29-O;v=0;#1
excluded molecule =  Si-29-O;v=0;#2
excluded molecule =  Ti-50-O2;v=0;
excluded molecule =  SiO;v=0;#2
excluded molecule =  SiO;v=0;#1
excluded molecule =  SiN;v=0;
excluded molecule =  a-C-13-H3CH2OH;v=0;
excluded molecule =  c-C6H5OH;v=0;
excluded molecule =  S-33-O;v=0;
excluded molecule =  gGg'-(CH2OH)2;v=0;
excluded molecule =  D2C-13-O;v=0;
excluded molecule =  H2C(CN)2;v=0;
excluded molecule =  C3O3H6;v=0;
excluded molecule =  Ni-58-C;v=0;
excluded molecule =  AlO;v=0;
excluded molecule =  HC-13-P;v=0;
excluded molecule =  HSiO;v=0;
excluded molecule =  CH2DipCH2CN;v=0;
excluded molecule =  aGg'-(CH2OH)2;v=0;
excluded molecule =  CH3NH2;v=0;
excluded molecule =  Cl-37-O;v=0;
excluded molecule =  CH2CDCN;v=0;
excluded molecule =  C2H5CN-15;v=0;
excluded molecule =  a-CH3CH2OD;v=0;
excluded molecule =  CH3CH(NH2)CN;v=0;
excluded molecule =  s-C2H5CHO;v=0;
excluded molecule =  a'GG'g-CH2OHCH2CH2OH;v=0;
excluded molecule =  CH2DCN;v=0;#1
excluded molecule =  CH2DCN;v=0;
excluded molecule =  aa-(C2H5)2O;v=0;
excluded molecule =  i-C3H7CN;v=0;
excluded molecule =  H2SiO;v=0;ortho
excluded molecule =  C2H5OCHO;v=0;
excluded molecule =  Cl-35-NO2;v=0;
excluded molecule =  Ga-n-C3H7OH;v=0;#1
excluded molecule =  H2CS;v=0;ortho
excluded molecule =  c-C2H4O;v=0;ortho
excluded molecule =  MgO;v=0;
excluded molecule =  H2CS;v=0;#1
excluded molecule =  H2CS;v=0;para
excluded molecule =  H2CS;v=0;
excluded molecule =  CH2OHCOOH;v=0;
excluded molecule =  OC(CN)2;v=0;
excluded molecule =  c-C3D2;v=0;
excluded molecule =  HOBr-81;v=0;
excluded molecule =  HOBr-79;v=0;
excluded molecule =  a-CH3C-13-H2OH;v=0;
excluded molecule =  H2NCH2COOH,II;v=0;
excluded molecule =  H2SiO;v=0;
excluded molecule =  Ti-48-O;v=0;#1
excluded molecule =  AlOH;v=0;
excluded molecule =  c-C3H5CN;v=0;
excluded molecule =  H2CS-34;v=0;
excluded molecule =  H2CS-33;v=0;
excluded molecule =  AA-n-C4H9CN;v=0;
excluded molecule =  c-C3H2;v=0;ortho
excluded molecule =  Ni-58-O;v=0;
excluded molecule =  HDCS;v=0;
excluded molecule =  HC(O)CN;v=0;
excluded molecule =  p-c-SiCCC;v=0;
excluded molecule =  c-C6H4;v=0;para
excluded molecule =  c-C6H4;v=0;
excluded molecule =  c-C6H4;v=0;ortho
excluded molecule =  H2CSi;v=0;
excluded molecule =  DNO;v=0;
excluded molecule =  ag-(C2H5)2O;v=0;
excluded molecule =  D2CS;v=0;
excluded molecule =  CaO;v=0;
excluded molecule =  CH3Cl-35;v=0;
excluded molecule =  ClOOCl;v=0;
excluded molecule =  Br-81-O;v=0;
excluded molecule =  Br-79-O;v=0;
excluded molecule =  Cl-37-OOCl;v=0;
excluded molecule =  NH2CHO;v=0;
excluded molecule =  Cl-37-ONO2;v=0;
excluded molecule =  HCC-13-N;v=0;
excluded molecule =  HCCN;v=0;
excluded molecule =  Cl-35-ONO2;v=0;
excluded molecule =  cis-HC-13-OOH;v=0;
excluded molecule =  SiCC;v=0;#1
excluded molecule =  SiCC;v=0;
excluded molecule =  HC15N-15-O;v=0;
excluded molecule =  HCNO;v=0;
excluded molecule =  NCO-;v=0;
excluded molecule =  YO;v=0;
excluded molecule =  c-C4H4O;v=0;
excluded molecule =  NH2CN;v=0;
excluded molecule =  SiC-13;v=0;
excluded molecule =  HCCO;v=0;
excluded molecule =  H2CO-18;v=0;ortho
excluded molecule =  C-13-CCH;v=0;
excluded molecule =  H2NCH2COOH;v=0;
excluded molecule =  l-C-13-C2H2;v=0;ortho
excluded molecule =  H2CCN;v=0;para
excluded molecule =  l-C2C-13-H2;v=0;para
excluded molecule =  l-C2C-13-H2;v=0;
excluded molecule =  H2CCO;v=0;para
excluded molecule =  H2CCO;v=0;
excluded molecule =  CH2CO;v=0;para
excluded molecule =  CH2CO;v=0;
excluded molecule =  H2CC-13-O;v=0;para
excluded molecule =  H2CC-13-O;v=0;
excluded molecule =  H2NCO+;v=0;para
excluded molecule =  H2NCO+;v=0;
excluded molecule =  l-C2C-13-H2;v=0;ortho
excluded molecule =  H2NCO+;v=0;ortho
excluded molecule =  H2CCO;v=0;ortho
excluded molecule =  CH2CO;v=0;ortho
excluded molecule =  H2CC-13-O;v=0;ortho
excluded molecule =  DNCO;v=0;
excluded molecule =  SiC-13-C;v=0;
excluded molecule =  cis-HCOOD;v=0;
excluded molecule =  H2NCH2COOHI;v24=1;
excluded molecule =  CaF;v=0;
excluded molecule =  C3D;v=0;#1
excluded molecule =  C3D;v=0;
excluded molecule =  H2C-13-OH+;v=0;
excluded molecule =  CCC-13-H;v=0;
excluded molecule =  HC-13-CN;v=0;
excluded molecule =  H2CCO-18;v=0;para
excluded molecule =  H2CCO-18;v=0;
excluded molecule =  H2CCO-18;v=0;ortho
excluded molecule =  CH2F2;v=0;
excluded molecule =  H2C-13-CO;v=0;ortho
excluded molecule =  ClClOO;v=0;
excluded molecule =  l-C-13-C2H2;v=0;
excluded molecule =  H2CCN;v=0;
excluded molecule =  CHDCO;v=0;
excluded molecule =  HDCCO;v=0;
excluded molecule =  SiS;v=0;#1
excluded molecule =  SiS;v=0;
excluded molecule =  CH3CHNH2COOH;v=0;#1
excluded molecule =  CH3CHNH2COOH;v=0;
excluded molecule =  DOCO+;v=0;
excluded molecule =  PS;v=1-0;
excluded molecule =  H2C-13-CO;v=0;
excluded molecule =  CH3CNH+;v=0;E
excluded molecule =  C2H3+;v=0;para
excluded molecule =  C2H3+;v=0;
excluded molecule =  CH3CNH+;v=0;A
excluded molecule =  CH3CNH+;v=0;
excluded molecule =  SiS-36;v=0;
excluded molecule =  KC;v=0;
excluded molecule =  Si-30-S-33;v=0;
excluded molecule =  D2CCO;v=0;para
excluded molecule =  Si-29-S-34;v=0;
excluded molecule =  HOC-13-O+;v=0;
excluded molecule =  HOCO+;v=0;
excluded molecule =  C-13-CCH;v4=1;
excluded molecule =  CCC-13-H;v4=1;
excluded molecule =  HDC-13-O;v=0;
excluded molecule =  D2CCO;v=0;
excluded molecule =  H2COH+;v=0;
excluded molecule =  KOH;v=0;
excluded molecule =  HN-15-CO;v=0;
excluded molecule =  NH2CH2CH2OH;v27=1;
excluded molecule =  HSiS;v=0;
excluded molecule =  Si-30-S-36;v=0;
excluded molecule =  CH3CC-13-H;v=0;
excluded molecule =  C-13-H3CCH;v=0;
excluded molecule =  CH3CCD;v=0;E
excluded molecule =  CH3CCD;v=0;#1
excluded molecule =  CH3CCD;v=0;A
excluded molecule =  CH3CCD;v=0;
excluded molecule =  HSO;v=0;hyp1
excluded molecule =  H2SiS;v=0;para
excluded molecule =  H2SiS;v=0;
excluded molecule =  HS2;v=0;
excluded molecule =  H2SiS;v=0;ortho
excluded molecule =  HSC;v=0;
excluded molecule =  NaCN,NaNC;v=0;
excluded molecule =  KCH;v=0;
excluded molecule =  NaC-13-N,NaNC-13;v=0;
excluded molecule =  CaCH3;v=0;
excluded molecule =  H2CCN;v=0;ortho
excluded molecule =  N-15-O;v=0;hyp1
excluded molecule =  15-NO;v=0;
excluded molecule =  H2CN-15-H;v=0;
excluded molecule =  H2C-13-NH;v=0;hyp1
excluded molecule =  H2C-13-NH;v=0;
excluded molecule =  CH2NH;v=0;
excluded molecule =  OCl-37-O;v=0;
excluded molecule =  CH3OC-13-HO;v18=1;
excluded molecule =  C3O3H6;v30=1;
excluded molecule =  CH3CHO;v15=1-0;E
excluded molecule =  NaCl-37;v=0;#1
excluded molecule =  NaCl-37;v=0;
excluded molecule =  CH3C-13-N;v=0;
excluded molecule =  CH3CHO;v15=1;
excluded molecule =  CH3OCHO;v18=1;
excluded molecule =  CC-13-P;v=0;
excluded molecule =  HSiNC;v=0;
excluded molecule =  H2NCO2CH3;v24=1;
excluded molecule =  Ti-46-S;v=0;
excluded molecule =  C2Cl-37;v=0;
excluded molecule =  PNO;v=0;
excluded molecule =  NCS;v=0;
excluded molecule =  C-13-CP;v=0;
excluded molecule =  OC-13-S-34;v=0;
excluded molecule =  ScS;v=0;
excluded molecule =  Ti-50-S;v=0;
excluded molecule =  c-C6H5CN;v=0;
excluded molecule =  OCS-34;v=0;
excluded molecule =  OC-34-S;v=0;
excluded molecule =  MgNC;v=0;#1
excluded molecule =  MgNC;v=0;
excluded molecule =  AlNC;v=0;
excluded molecule =  OC-13-S-33;v=0;
excluded molecule =  CH3CHO;v15=1;A
excluded molecule =  OCS-33;v=0;
excluded molecule =  H2SO4;v=0;
excluded molecule =  HOCS+;v=0;
excluded molecule =  HNCS-34;v=0;
excluded molecule =  HSCN;v=0;
excluded molecule =  GA-n-C4H9CN;v=0;
excluded molecule =  OCS-36;v=0;
excluded molecule =  O-18-CS-34;v=0;
excluded molecule =  H2C2S;v=0;
excluded molecule =  OO-18-O;v=0;
excluded molecule =  HSCO+;v=0;
excluded molecule =  HCCP;v=0;
excluded molecule =  SiCN;v=0;hyp1
excluded molecule =  NaO;v=0;
excluded molecule =  NH2CH2CH2OH;v27=2;
excluded molecule =  CaS;v=0;#1
excluded molecule =  CaS;v=0;
excluded molecule =  ONCN;v=0;
excluded molecule =  MgCN;v=0;
excluded molecule =  HSiCN;v=0;
excluded molecule =  Si-29-H3CN;v=0;E
excluded molecule =  Si-29-H3CN;v=0;A
excluded molecule =  Si-29-H3CN;v=0;
excluded molecule =  CC-13-CN;v=0;
excluded molecule =  CCC-13-N;v=0;
excluded molecule =  SiH3C-13-N;v=0;E
excluded molecule =  SiH3C-13-N;v=0;A
excluded molecule =  SiH3C-13-N;v=0;
excluded molecule =  CCCN;v=0;#1
excluded molecule =  CCCN;v=0;
excluded molecule =  MgCCH;v=0;
excluded molecule =  SiH3CN;v=0;E
excluded molecule =  HCCNC;v=0;
excluded molecule =  SiH3CN;v=0;A
excluded molecule =  SiH3CN;v=0;
excluded molecule =  AlCCH;v=0;
excluded molecule =  HOONO2;v12=1;
excluded molecule =  CH3CP;v=0;
excluded molecule =  ScCl-37;v=0;
excluded molecule =  CCCCH;v=0;#1
excluded molecule =  CCCCH;v=0;
excluded molecule =  C-13-CCN;v=0;
excluded molecule =  CC-13-CO;v=0;
excluded molecule =  CCC-13-O;v=0;
excluded molecule =  CCCN-15;v=0;
excluded molecule =  Z-HNCHCN;v=0;
excluded molecule =  CCCO;v=0;
excluded molecule =  SiH3CCH;v=0;
excluded molecule =  C3O3H6;v29=1;
excluded molecule =  C3N-;v=0;
excluded molecule =  C-13-CCO;v=0;#1
excluded molecule =  C-13-CCO;v=0;
excluded molecule =  C4H-;v=0;
excluded molecule =  HCOCH2OH;v18=1;
excluded molecule =  HNCCC;v=0;
excluded molecule =  KCN,KNC;v=0;
excluded molecule =  C3O3H6;v28=1;
excluded molecule =  HCC-13-C-13-N;v=0;
excluded molecule =  NiCO;v=0;
excluded molecule =  HCC-13-CN;v=0;#1
excluded molecule =  HCC-13-CN;v=0;
excluded molecule =  HCCC-13-N;v=0;
excluded molecule =  t-HC3O;v=0;
excluded molecule =  CaCl;v=0;
excluded molecule =  HCCCN;v=0;#1
excluded molecule =  C3F;v=0;
excluded molecule =  CCCO-18;v=0;#1
excluded molecule =  CCCO-18;v=0;
excluded molecule =  CH3SH;v12=1;
excluded molecule =  C-13-CCCH;v=0;
excluded molecule =  H2O2;v=0;
excluded molecule =  H2CCHCCH;v=0;
excluded molecule =  HC-13-C-13-CN;v=0;
excluded molecule =  HCC-13-CN-15;v=0;
excluded molecule =  DNCCC;v=0;
excluded molecule =  HC-13-CCN;v=0;
excluded molecule =  CCCCD;v=0;
excluded molecule =  HCCCN-15;v=0;
excluded molecule =  NC-13-CNH+;v=0;
excluded molecule =  NCC-13-NH+;v=0;
excluded molecule =  HNCCN+;v=0;
excluded molecule =  NCCNH+;v=0;
excluded molecule =  NH2CH2CH2OH;v26=1;
excluded molecule =  l-C4H2;v=0;
excluded molecule =  FeCO;v=0;
excluded molecule =  C4D-;v=0;
excluded molecule =  DCCC-13-N;v=0;
excluded molecule =  DCC-13-CN;v=0;
excluded molecule =  DCCCN;v=0;
excluded molecule =  DCCCN-15;v=0;
excluded molecule =  DC-13-CCN;v=0;
excluded molecule =  NCCND+;v=0;
excluded molecule =  C2H3CN;v11=1;
excluded molecule =  C3O2;v7=1-0;
excluded molecule =  CaNC;v=0;#1
excluded molecule =  CaNC;v=0;
excluded molecule =  C3H8;v14=1;
excluded molecule =  SiCCH;v=0;
excluded molecule =  KCl-35;v=0;
excluded molecule =  KCl-37;v=0;#1
excluded molecule =  KCl-37;v=0;
excluded molecule =  OSiS;v=0;
excluded molecule =  K-41-Cl;v=0;
excluded molecule =  CH3CHO;v15=2;
excluded molecule =  CH3CHO;v15=2;A
excluded molecule =  HCOCH2OH;v12=1;
excluded molecule =  C3H8;v27=1;
excluded molecule =  NH2CH2CH2OH;v26=1,v27=1;
excluded molecule =  SiCC;v3=1;
excluded molecule =  CH3CN;v=0;#1
excluded molecule =  CH3CN;v=0;A
excluded molecule =  CaCCH;v=0;
excluded molecule =  HC(O)NH2;v12=1;
excluded molecule =  NH2CH2CH2OH;v25=1;
excluded molecule =  CCCO;v5=1;
excluded molecule =  HCOCH2OH;v17=1;
excluded molecule =  KCCH;v=0;
excluded molecule =  CH3OH;v12=1;#1
excluded molecule =  CH3OH;v12=1;
excluded molecule =  CCCCH;v7=1;
excluded molecule =  H2DO+;v=0;para
excluded molecule =  H2DO+;v=0;
excluded molecule =  CC-13CS;v=0;
excluded molecule =  CC-13-C-13-S;v=0;
excluded molecule =  CCCS;v=0;#2
excluded molecule =  CCCS;v=0;
excluded molecule =  CCC-13-S;v=0;
excluded molecule =  CH3CN;v=0;E
excluded molecule =  CCC-13-S-34;v=0;
excluded molecule =  CCCS-34;v=0;#1
excluded molecule =  CCCS-34;v=0;
excluded molecule =  CCCN;v5=1;
excluded molecule =  C3Cl;v=0;
excluded molecule =  C-13-CCS;v=0;
excluded molecule =  C-13-CC-13-S;v=0;
excluded molecule =  CC-13-CS-34;v=0;
excluded molecule =  CH3O;v=0;
excluded molecule =  l-SiCCC;v=0;
excluded molecule =  NC2P;v=0;
excluded molecule =  C-13-CCS-34;v=0;
excluded molecule =  C2H3CN;v15=1;
excluded molecule =  HC3P;v=0;
excluded molecule =  HDCO-18;v=0;
excluded molecule =  SiC2N;v=0;hyp1
excluded molecule =  SiC3H;v=0;hyp1
excluded molecule =  H2C3S;v=0;
excluded molecule =  CCH;v2=1;
excluded molecule =  C4O;v=0;
excluded molecule =  HCCNC;v7=1;
excluded molecule =  C4N;v=0;
excluded molecule =  H2O2;v4=1-0;
excluded molecule =  C5H;v=0;hyp1
excluded molecule =  CH3CCH;v10=1;E
excluded molecule =  CH3CCH;v10=1;
excluded molecule =  NH2CH2CH2OH;v25=1,v27=1;
excluded molecule =  l-HC4N;v=0;
excluded molecule =  HCC-13-CN;v7=1;
excluded molecule =  HCCC-13-N;v7=1;
excluded molecule =  C5D;v=0;
excluded molecule =  CH3CCH;v10=1;A
excluded molecule =  NH2D;v=0;#1
excluded molecule =  HCCCN;v7=1;
excluded molecule =  HC-13-CCN;v7=1;
excluded molecule =  CH3CCNC;v=0;
excluded molecule =  HCCCN-15;v7=1;
excluded molecule =  DCCCN;v7=1;
excluded molecule =  H2C4N;v=0;
excluded molecule =  CH3O-18-H;v12=1;A
excluded molecule =  CH3O-18-H;v12=1;
excluded molecule =  SiCC;v3=2;
excluded molecule =  CCCCH;v7=2;
excluded molecule =  HDO-18;v=0;
excluded molecule =  CH3CN;v8=1;
excluded molecule =  CH3OH;v12=2;
excluded molecule =  CH3O-18-H;v12=2-1;A
excluded molecule =  CH3O-18-H;v12=2-1;
excluded molecule =  CH3C3N;v=0;
excluded molecule =  C3S;v5=1;
excluded molecule =  HNO3;v9=1;
excluded molecule =  CH3C4H;v=0;
excluded molecule =  C-13-H3OH;v12=1;A
excluded molecule =  C-13-H3OH;v12=1;
excluded molecule =  NH2D;v=0;hyp1
excluded molecule =  NH2D;v=0;para
excluded molecule =  NH2D;v=0;
excluded molecule =  NaCl;v=1;
excluded molecule =  CH3SH;v12=2;
excluded molecule =  CH3CHO;v15=1-0;
excluded molecule =  CH3CHO;v15=1-0;A
excluded molecule =  Si-30-H3CN;v=0;E
excluded molecule =  Si-30-H3CN;v=0;
excluded molecule =  KCl-35;v=1;
excluded molecule =  CH3CHO;v15=2-1;
excluded molecule =  KF;v=1;
excluded molecule =  KCl-37;v=1;
excluded molecule =  CH3OH;v12=2-1;
excluded molecule =  CH3CHO;v15=2-1;A
excluded molecule =  SO2;v2=1;#1
excluded molecule =  CH3OH;v12=1-0;#1
excluded molecule =  SO2;v2=1;
excluded molecule =  HCCCN;v7=2;
excluded molecule =  Si-30-H3CN;v=0;A
excluded molecule =  CH3O-18-H;v12=2;E
excluded molecule =  CH3O-18-H;v12=2;
excluded molecule =  HDS;v=0;#1
excluded molecule =  HDS;v=0;
excluded molecule =  HCCNC;v6=1;
excluded molecule =  C2H3CHO;v18=1;
excluded molecule =  C-13-H3OH;v12=1;E
excluded molecule =  C4Si;v=0;
excluded molecule =  HDS-34;v=0;
excluded molecule =  CaS;v=1;#1
excluded molecule =  CaS;v=1;
excluded molecule =  C4S;v=0;
excluded molecule =  CH2F2;v4=1;
excluded molecule =  HCC-13-CN;v7=2;
excluded molecule =  HCCC-13-N;v7=2;
excluded molecule =  CH3O-18-H;v12=1;E
excluded molecule =  HC-13-CCN;v7=2;
excluded molecule =  HNO3;v6=1;
excluded molecule =  CH3O-18-H;v12=2;A
excluded molecule =  NC3NC;v=0;
excluded molecule =  OC3S;v=0;
excluded molecule =  C6H;v=0;
excluded molecule =  HCCC-13-N;v6=1;
excluded molecule =  C3H;v4=1-0;
excluded molecule =  HCC-13-CN;v6=1;
excluded molecule =  C5N-;v=0;
excluded molecule =  C6H-;v=0;
excluded molecule =  HCCCN;v6=1;
excluded molecule =  HC-13-CCN;v6=1;
excluded molecule =  AlC3N;v=0;
excluded molecule =  HCN-15;v2=1;
excluded molecule =  H2NCH2COOHII;v=0;hyp1
excluded molecule =  H2NCH2COOHII;v=0;
excluded molecule =  HCCCCCN;v=0;
excluded molecule =  C6D;v=0;
excluded molecule =  O2O-18;v2=1;
excluded molecule =  DCCCCCN;v=0;
excluded molecule =  CH3O-18-H;v12=1-0;E
excluded molecule =  c-C3H2;v6=1;
excluded molecule =  CH3O-18-H;v12=1-0;
excluded molecule =  CaO;v=1;
excluded molecule =  Br-79-O;v=1;
excluded molecule =  CCH;v2=2;
excluded molecule =  ZnO;v=1;
excluded molecule =  HCCNC;v5=1;
excluded molecule =  Si-29-S-34;v=1;
excluded molecule =  Si-30-S;v=1;
excluded molecule =  SiS;v=1;
excluded molecule =  CH3SH;v12=2-1;
excluded molecule =  NaCl;v=0;
excluded molecule =  HCC-13-CN;v7=3;
excluded molecule =  HCCC-13-N;v7=3;
excluded molecule =  HCC-13-CN;v5=1;
excluded molecule =  HCCC-13-N;v5=1;
excluded molecule =  HC-13-CCN;v5=1;
excluded molecule =  HCCCN;v5=1;
excluded molecule =  HC-13-CCN;v7=3;
excluded molecule =  HCCCN;v7=3;
excluded molecule =  Cl-37-O;v=1;
excluded molecule =  HNO3;v5=1;
excluded molecule =  HOCl;v=0;
excluded molecule =  HNO3;v9=2;
excluded molecule =  HCCC-13-N;v6=1,v7=1;
excluded molecule =  HCC-13-CN;v6=1,v7=1;
excluded molecule =  HCCCN;v6=1,v7=1;
excluded molecule =  HC-13-CCN;v6=1,v7=1;
excluded molecule =  CH3OCHO;v18=1-0;
excluded molecule =  CH3CHO;v15=2-0;
excluded molecule =  CH3CHO;v15=2-0;A
excluded molecule =  D2O;v=0;para
excluded molecule =  c-C3H2;v5=1;
excluded molecule =  AG-n-C4H9CN;v=0;
excluded molecule =  D2O;v=0;ortho
excluded molecule =  D2O;v=0;
excluded molecule =  HNCO;v=0;
excluded molecule =  CH3O-18-H;v12=2-1;E
excluded molecule =  HNO3;(v9,v5)=(2,0)-(0,1);
excluded molecule =  DCCD;(v4,v5)=(2,0)-(1,1);
excluded molecule =  C3C-13-CS;v=0;
excluded molecule =  C5S;v=0;#1
excluded molecule =  C2C-13-C2S;v=0;
excluded molecule =  C4C-13-S;v=0;
excluded molecule =  CC-13-C3S;v=0;
excluded molecule =  HCCCN;v4=1;
excluded molecule =  HNCN;v=0;
excluded molecule =  C5S-34;v=0;#1
excluded molecule =  HCCC-13-N;v4=1;
excluded molecule =  C-13-C4S;v=0;
excluded molecule =  HC3N;v5=1,v7=1;
excluded molecule =  DCCD;(v4,v5)=(1,1)-(0,2);
excluded molecule =  O3;v3=1;
excluded molecule =  O3;v1=1;
excluded molecule =  SO;v=1;#1
excluded molecule =  SO;v=1;
excluded molecule =  H2O2;v4=1;
excluded molecule =  HC3N;v6=2;
excluded molecule =  NS;v=1;
excluded molecule =  C2H3CN;(v11,v15)=(1,0)-(0,0);
excluded molecule =  SiO;v=1;#1
excluded molecule =  CH3CCH;v10=2;E
excluded molecule =  CH3CCH;v10=2;
excluded molecule =  c-C3H2;v3=1;
excluded molecule =  HCCC-13-N;v4=1,v7=1;
excluded molecule =  HCCCN;v4=1,v7=1;
excluded molecule =  O3;v2=1;
excluded molecule =  CH3CCH;v10=2-1;A
excluded molecule =  CH3CCH;v10=2-1;
excluded molecule =  CH3O-18-H;v12=1-0;A
excluded molecule =  CH3CCH;v10=2-1;E
excluded molecule =  DNCS;v=0;
excluded molecule =  H2O2;v4=2-1;
excluded molecule =  O3;v2=2;
excluded molecule =  IO;v=2;
excluded molecule =  OO-18-O;v2=1;
excluded molecule =  PH3;v=0;para
excluded molecule =  PH3;v=0;
excluded molecule =  HCCCN;v4=1,v7=2;
excluded molecule =  HCCCN;v5=2;
excluded molecule =  H2NCH2COOHII;v24=1;
excluded molecule =  ZnO;v=2;
excluded molecule =  HNC-13-O;v=0;
excluded molecule =  Si-30-S;v=2;
excluded molecule =  c-C3H2;v2=1;
excluded molecule =  O3;v1=1,v2=1;
excluded molecule =  O3;(v1,v2,v3)=(1,0,0)-(0,0,1);
excluded molecule =  CCH;v3=1;
excluded molecule =  NO;v=1;hyp1
excluded molecule =  O3;v2=1,v3=1;
excluded molecule =  H2O-18;v2=1;ortho
excluded molecule =  HOCl-37;v=0;
excluded molecule =  H2O-18;v2=1;
excluded molecule =  IO;v=3;
excluded molecule =  CH3OH;v12=2-0;
excluded molecule =  CO;v=1;
excluded molecule =  IO;v=0;
excluded molecule =  HCCCN;v3=1;
excluded molecule =  HCCCN;v2=1;
excluded molecule =  SiO;v=2;#1
excluded molecule =  IO;v=4;
excluded molecule =  IO;v=1;
excluded molecule =  DCN;v2=1;
excluded molecule =  HCN;v2=1;
excluded molecule =  NH3;v2=1;ortho
excluded molecule =  NH3;v2=1;
excluded molecule =  H2O;(v1,v2,v3)=(1,0,0)-(0,0,1);para
excluded molecule =  H2O;(v1,v2,v3)=(1,0,0)-(0,0,1);
excluded molecule =  OH;v=0;
excluded molecule =  H2O;(v1,v2,v3)=(0,2,0)-(0,0,1);para
excluded molecule =  H2O;(v1,v2,v3)=(0,2,0)-(0,0,1);
excluded molecule =  H2O;(v1,v2,v3)=(1,0,0)-(0,2,0);ortho
excluded molecule =  H2O;(v1,v2,v3)=(1,0,0)-(0,2,0);
excluded molecule =  H2O;(v1,v2,v3)=(1,0,0)-(0,2,0);para
excluded molecule =  NH3;v2=1;para
excluded molecule =  H2O;v3=1;ortho
excluded molecule =  H2O;v3=1;
excluded molecule =  H2O;(v1,v2,v3)=(1,0,0)-(0,0,1);ortho
excluded molecule =  OH;v=2;


Creating directory for single molecule fits .. done!
	TotalNumberCores =  1





Start single molecule fit for "C2H5OH;v=0;" on node: localhost                                                                              
Start single molecule fit for "CH3CN;v=0;" on node: localhost                
Start single molecule fit for "CH3OH;v=0;" on node: localhost                
Start single molecule fit for "HCCCN;v=0;" on node: localhost                
Start single molecule fit for "SO2;v=0;" on node: localhost                
Start single molecule fit for "SO;v=0;" on node: localhost                
 



=============================================================================================================================================================================
Prepare final fit with all identified molecules ..
	Create working directory .. done!
	Create molfit file .. done!
	Adjust MAGIX XML file .. done!
	Creating fit control xml file .. done!
	Creating i/o control xml file .. done!


Start MAGIX ..

Read i/o control file.
	 Open control file: XCLASS/run/LineIdentification/job__16-06-2017__17-26-25__26409186/all/io_control.xml
	 Reading control parameters .. done!
 
	 experimental_data:   XCLASS/run/LineIdentification/job__16-06-2017__17-26-25__26409186/all/exp.xml
	 parameter_file:      XCLASS/run/LineIdentification/job__16-06-2017__17-26-25__26409186/all/parameters.xml
	 fit_control:         XCLASS/run/LineIdentification/job__16-06-2017__17-26-25__26409186/all/algorithm_control.xml
	 fit_log:             XCLASS/run/LineIdentification/job__16-06-2017__17-26-25__26409186/all/fit.log
	 model_description:   XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml

Import experimental file using settings declared in the xml-file.
	 Open xml-file: XCLASS/run/LineIdentification/job__16-06-2017__17-26-25__26409186/all/exp.xml for experimental file import.
	 Reading file ..

	 Import settings:

	 NumberExpFiles =  1
	 Experimental file number:  1
	 FileNamesExpFiles[0] = XCLASS/run/LineIdentification/job__16-06-2017__17-26-25__26409186/all/SyntheticData.dat
	 NumberExpRanges[0]   = 1
	 MinExpRange[0][0]    = 342281.0
	 MaxExpRange[0][0]    = 349243.0
 
	 Reading ASCII-file XCLASS/run/LineIdentification/job__16-06-2017__17-26-25__26409186/all/SyntheticData.dat .. done!
 
	 File Nr.:  1
		 LengthExpRange[1] = 6962
		 ExpDataX[1][0] = [ 342281.]
		 ExpDataX[1][LengthExpRange] = [ 349243.]
		 ExpDataY[1][0] = [ 1.]
		 ExpDataY[1][LengthExpRange] = [ 1.05891052]
 
Read the xml-file containing the start values for the fit process.
	 Open xml-file: XCLASS/run/LineIdentification/job__16-06-2017__17-26-25__26409186/all/parameters.xml
	 Reading file .. done!

	 FitParametersNumber =  176
	 FitParameters =  [[1, 0, 699892.916384, 0.0, 1, 6, 'SO;v=0;', 1, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.356, 0.31, 'y', 20.0, 160.0, 159.10043573, 'y', 8.0, 23.0, 16.9092826145, 'y', 2.0, 11.0, 9.0, 'y', -20.0, -5.0, -9.4197968583, 'c', 'C2H5OH;v=0;', 2, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.356, 0.31, 'y', 20.0, 160.0, 36.154259019, 'y', 8.0, 23.0, 17.5029639653, 'y', 2.0, 11.0, 2.622653514, 'y', -20.0, -5.0, -15.557889441, 'c', 'SO2;v=0;', 3, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.356, 0.31, 'y', 20.0, 160.0, 82.991071767, 'y', 8.0, 23.0, 18.1845338092, 'y', 2.0, 11.0, 10.775953327, 'y', -20.0, -5.0, -17.385499847, 'c', 'CH3OH;v=0;', 4, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.356, 0.31, 'y', 20.0, 160.0, 45.231113974, 'y', 8.0, 23.0, 19.55088395, 'y', 2.0, 11.0, 4.5558041577, 'y', -20.0, -5.0, -10.703610895, 'c', 'HCCCN;v=0;', 5, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.356, 0.31, 'y', 20.0, 160.0, 97.290018776, 'y', 8.0, 23.0, 17.701692881, 'y', 2.0, 11.0, 9.6518169387, 'y', -20.0, -5.0, -13.731920705, 'c', 'CH3CN;v=0;', 6, 1, 'NEW', 'E', 'F', 'F', 'n', 0.0, 0.356, 0.31, 'y', 20.0, 160.0, 95.516904804, 'y', 8.0, 23.0, 18.4063299489, 'y', 2.0, 11.0, 4.2776160433, 'y', -20.0, -5.0, -13.036063894, 'c', 0, 0], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0], ['0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '20.0', '-1e+99', '-1e+99', '-1e+99', '8.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-20.0', '-1e+99', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '20.0', '-1e+99', '-1e+99', '-1e+99', '8.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-20.0', '-1e+99', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '20.0', '-1e+99', '-1e+99', '-1e+99', '8.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-20.0', '-1e+99', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '20.0', '-1e+99', '-1e+99', '-1e+99', '8.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-20.0', '-1e+99', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '20.0', '-1e+99', '-1e+99', '-1e+99', '8.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-20.0', '-1e+99', '0', '0', '0', '0', '0', '0', '0', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '-1e+99', '20.0', '-1e+99', '-1e+99', '-1e+99', '8.0', '-1e+99', '-1e+99', '-1e+99', '2.0', '-1e+99', '-1e+99', '-1e+99', '-20.0', '-1e+99', '0', '0'], ['1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '160.0', '1e+99', '1e+99', '1e+99', '23.0', '1e+99', '1e+99', '1e+99', '11.0', '1e+99', '1e+99', '1e+99', '-5.0', '1e+99', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '160.0', '1e+99', '1e+99', '1e+99', '23.0', '1e+99', '1e+99', '1e+99', '11.0', '1e+99', '1e+99', '1e+99', '-5.0', '1e+99', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '160.0', '1e+99', '1e+99', '1e+99', '23.0', '1e+99', '1e+99', '1e+99', '11.0', '1e+99', '1e+99', '1e+99', '-5.0', '1e+99', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '160.0', '1e+99', '1e+99', '1e+99', '23.0', '1e+99', '1e+99', '1e+99', '11.0', '1e+99', '1e+99', '1e+99', '-5.0', '1e+99', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '160.0', '1e+99', '1e+99', '1e+99', '23.0', '1e+99', '1e+99', '1e+99', '11.0', '1e+99', '1e+99', '1e+99', '-5.0', '1e+99', '1', '1', '1', '1', '1', '1', '1', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '1e+99', '160.0', '1e+99', '1e+99', '1e+99', '23.0', '1e+99', '1e+99', '1e+99', '11.0', '1e+99', '1e+99', '1e+99', '-5.0', '1e+99', '10000', '10000']]
	 FitParameterName =  ['MinNumTransitionsSQL[[1]]', 'MaxNumTransitionsSQL[[1]]', 'MaxElowSQL[[1]]', 'MingASQL[[1]]', 'OrderTransSQL[[1]]', 'Number_Molecules[[1]]', 'Molecule_Name[[1]]', 'Molecule_Inex[[1]]', 'Number_MolLine[[1]]', 'MolfitFileFormatVersion[[1]]', 'EmissionFlag[[1]]', 'tdFlag[[1]]', 'nHFlag[[1]]', 'source_size_flag[[1]]', 'source_size_uplimit[[1]]', 'source_size_lowlimit[[1]]', 'source_size[[1]]', 'T_rot_flag[[1]]', 'T_rot_uplimit[[1]]', 'T_rot_lowlimit[[1]]', 'T_rot[[1]]', 'N_tot_flag[[1]]', 'N_tot_uplimit[[1]]', 'N_tot_lowlimit[[1]]', 'N_tot[[1]]', 'V_width_flag[[1]]', 'V_width_uplimit[[1]]', 'V_width_lowlimit[[1]]', 'V_width[[1]]', 'V_off_flag[[1]]', 'V_off_uplimit[[1]]', 'V_off_lowlimit[[1]]', 'V_off[[1]]', 'CFFlag[[1]]', 'Molecule_Name[[2]]', 'Molecule_Inex[[2]]', 'Number_MolLine[[2]]', 'MolfitFileFormatVersion[[2]]', 'EmissionFlag[[2]]', 'tdFlag[[2]]', 'nHFlag[[2]]', 'source_size_flag[[2]]', 'source_size_uplimit[[2]]', 'source_size_lowlimit[[2]]', 'source_size[[2]]', 'T_rot_flag[[2]]', 'T_rot_uplimit[[2]]', 'T_rot_lowlimit[[2]]', 'T_rot[[2]]', 'N_tot_flag[[2]]', 'N_tot_uplimit[[2]]', 'N_tot_lowlimit[[2]]', 'N_tot[[2]]', 'V_width_flag[[2]]', 'V_width_uplimit[[2]]', 'V_width_lowlimit[[2]]', 'V_width[[2]]', 'V_off_flag[[2]]', 'V_off_uplimit[[2]]', 'V_off_lowlimit[[2]]', 'V_off[[2]]', 'CFFlag[[2]]', 'Molecule_Name[[3]]', 'Molecule_Inex[[3]]', 'Number_MolLine[[3]]', 'MolfitFileFormatVersion[[3]]', 'EmissionFlag[[3]]', 'tdFlag[[3]]', 'nHFlag[[3]]', 'source_size_flag[[3]]', 'source_size_uplimit[[3]]', 'source_size_lowlimit[[3]]', 'source_size[[3]]', 'T_rot_flag[[3]]', 'T_rot_uplimit[[3]]', 'T_rot_lowlimit[[3]]', 'T_rot[[3]]', 'N_tot_flag[[3]]', 'N_tot_uplimit[[3]]', 'N_tot_lowlimit[[3]]', 'N_tot[[3]]', 'V_width_flag[[3]]', 'V_width_uplimit[[3]]', 'V_width_lowlimit[[3]]', 'V_width[[3]]', 'V_off_flag[[3]]', 'V_off_uplimit[[3]]', 'V_off_lowlimit[[3]]', 'V_off[[3]]', 'CFFlag[[3]]', 'Molecule_Name[[4]]', 'Molecule_Inex[[4]]', 'Number_MolLine[[4]]', 'MolfitFileFormatVersion[[4]]', 'EmissionFlag[[4]]', 'tdFlag[[4]]', 'nHFlag[[4]]', 'source_size_flag[[4]]', 'source_size_uplimit[[4]]', 'source_size_lowlimit[[4]]', 'source_size[[4]]', 'T_rot_flag[[4]]', 'T_rot_uplimit[[4]]', 'T_rot_lowlimit[[4]]', 'T_rot[[4]]', 'N_tot_flag[[4]]', 'N_tot_uplimit[[4]]', 'N_tot_lowlimit[[4]]', 'N_tot[[4]]', 'V_width_flag[[4]]', 'V_width_uplimit[[4]]', 'V_width_lowlimit[[4]]', 'V_width[[4]]', 'V_off_flag[[4]]', 'V_off_uplimit[[4]]', 'V_off_lowlimit[[4]]', 'V_off[[4]]', 'CFFlag[[4]]', 'Molecule_Name[[5]]', 'Molecule_Inex[[5]]', 'Number_MolLine[[5]]', 'MolfitFileFormatVersion[[5]]', 'EmissionFlag[[5]]', 'tdFlag[[5]]', 'nHFlag[[5]]', 'source_size_flag[[5]]', 'source_size_uplimit[[5]]', 'source_size_lowlimit[[5]]', 'source_size[[5]]', 'T_rot_flag[[5]]', 'T_rot_uplimit[[5]]', 'T_rot_lowlimit[[5]]', 'T_rot[[5]]', 'N_tot_flag[[5]]', 'N_tot_uplimit[[5]]', 'N_tot_lowlimit[[5]]', 'N_tot[[5]]', 'V_width_flag[[5]]', 'V_width_uplimit[[5]]', 'V_width_lowlimit[[5]]', 'V_width[[5]]', 'V_off_flag[[5]]', 'V_off_uplimit[[5]]', 'V_off_lowlimit[[5]]', 'V_off[[5]]', 'CFFlag[[5]]', 'Molecule_Name[[6]]', 'Molecule_Inex[[6]]', 'Number_MolLine[[6]]', 'MolfitFileFormatVersion[[6]]', 'EmissionFlag[[6]]', 'tdFlag[[6]]', 'nHFlag[[6]]', 'source_size_flag[[6]]', 'source_size_uplimit[[6]]', 'source_size_lowlimit[[6]]', 'source_size[[6]]', 'T_rot_flag[[6]]', 'T_rot_uplimit[[6]]', 'T_rot_lowlimit[[6]]', 'T_rot[[6]]', 'N_tot_flag[[6]]', 'N_tot_uplimit[[6]]', 'N_tot_lowlimit[[6]]', 'N_tot[[6]]', 'V_width_flag[[6]]', 'V_width_uplimit[[6]]', 'V_width_lowlimit[[6]]', 'V_width[[6]]', 'V_off_flag[[6]]', 'V_off_uplimit[[6]]', 'V_off_lowlimit[[6]]', 'V_off[[6]]', 'CFFlag[[6]]', 'NumberOfISOLines[[1]]', 'NumberOfGlobalISORatios[[1]]']

Start fit process.
	 Open fit-control file: XCLASS/run/LineIdentification/job__16-06-2017__17-26-25__26409186/all/algorithm_control.xml
	 Reading fit control parameters .. done!
 
	 NumberOfFitAlgorithms:    1
	 algorithm:                levenberg-marquardt
	 Special algorithm settings: [2, 0.001]
	 chilm:                    1e-07
	 numrange:                 0
	 numiter:                  10
	 NumberProcessors:         8
	 MPI host file:            
	 DeterminationChi2:        default
	 Renormalized Chi^2:       yes
 
	 Read the xml-description of the input and the output file of the chosen fit-function module.
	 Open xml-description stored in file: XCLASS/programs/MAGIX/Fit-Functions/myXCLASS/xml/myNewXCLASS.xml
	 The maximum number of groups in the registration file is set to MaxNumberOfGroups =  100
	   If you use more groups in the registration file, please increase the variable MaxNumberOfGroups
	   defined in line 2339 of the file Modules/magix-parts_python/FittingEngine.py

	 Reading registration xml-file .. done!
 
	 Number of Processors: 8 
 
         Writing registration mask for the fit model .. done!
 
 
         Using optimized version of MAGIX for myXCLASS (SMP):
 
 
         Initialize myXCLASS program:
 
 
         Reading parameter for myXCLASS from paramset variable .. done!
         Reading partition functions for all molecules from sqlite3 database .. done!
 
           Number of entries =          7
           First Molecule in database: SO;v=0;
           Last Molecule in database:  CH3CN;v=0;
 
 
         Reading parameters for radiative transitions for all molecules from sqlite database .. done!
 
 
           Number of transitions for each frequency range and molecule:
 
           Frequency range: 3.422810000000000E+05 MHz - 3.492430000000000E+05 MHz:
             Number of transitions for molecule "SO;v=0;":                                         16
             Number of transitions for molecule "C2H5OH;v=0;":                                   6556
             Number of transitions for molecule "SO2;v=0;":                                       223
             Number of transitions for molecule "CH3OH;v=0;":                                     206
             Number of transitions for molecule "HCCCN;v=0;":                                       9
             Number of transitions for molecule "CH3CN;v=0;":                                      77
 
 
 
 
         Temporary files are stored in: /dev/shm/tom/job_26404519/
 
 
         Start Levenberg-Marquardt algorithm (SMP version) ..
 
 
           Renormalized limit for chi^2 =     6.7660000000E-04
 
 
           Using Numerical Recepies (NR) version!
 
 
           Iteration:                    chi^2:     alamda:     Parameter:
                    1     9.588154521433895E+03      1.E-04     1.591004357300000E+02,  1.695975019744258E+01,  9.000000000000000E+00,  -7.807828273638908E+00,  3.620391240767691E+01,  1.750879622573624E+01,  2.469565368534276E+00,  -1.569753919292012E+01,  3.225558450046679E+01,  1.830187657816098E+01,  8.344286529190732E+00,  -1.696680160923115E+01,  4.529763745503923E+01,  1.955583416857704E+01,  4.576643122191440E+00,  -1.074302365154335E+01,  9.892137486250208E+01,  1.587906104849732E+01,  9.651816938700000E+00,  -1.521085193847255E+01,  9.608503139871226E+01,  1.835328557122472E+01,  4.385212918997993E+00,  -1.332149387734690E+01
                    2     7.812833386910490E+03      1.E-05     1.525238695852650E+02,  1.724539127541872E+01,  9.560628081439374E+00,  -7.739590246141952E+00,  3.613824268613796E+01,  1.750983247756782E+01,  2.468392563158098E+00,  -1.568855269169948E+01,  3.273552421368026E+01,  1.865259016185363E+01,  4.922574349934175E+00,  -1.573910987892558E+01,  4.515802425419478E+01,  1.955660242485691E+01,  4.552072024124259E+00,  -1.070318287689984E+01,  9.892137486250208E+01,  1.587906104849732E+01,  9.651816938700000E+00,  -1.532188798493110E+01,  9.634242140448966E+01,  1.838182418435654E+01,  4.323382040472103E+00,  -1.344308599895652E+01
                    3     7.006955441645555E+03      1.E-06     1.576085726231000E+02,  1.734407867219866E+01,  8.711216993620905E+00,  -7.717445200568380E+00,  3.617560860423394E+01,  1.749148867640589E+01,  2.483504055384278E+00,  -1.567736666972043E+01,  4.004227697416821E+01,  1.898444870140962E+01,  3.436646284159494E+00,  -1.448872868837631E+01,  4.515843259283361E+01,  1.955665718496333E+01,  4.552599798650715E+00,  -1.070197336617997E+01,  9.892137486250208E+01,  1.587906104849732E+01,  9.651816938700000E+00,  -1.542399600365943E+01,  9.638760361837024E+01,  1.838246609716786E+01,  4.320458711871463E+00,  -1.345685708425342E+01
                    4     6.754994780058712E+03      1.E-07     1.544809210418449E+02,  1.741536242154166E+01,  8.640547059998891E+00,  -7.836291543325220E+00,  3.619796317872814E+01,  1.746928165262640E+01,  2.515918649184756E+00,  -1.566286899558453E+01,  4.791387887646115E+01,  1.901397454380660E+01,  2.830527229221381E+00,  -1.401186342341444E+01,  4.515734669853246E+01,  1.955659049365386E+01,  4.552760698705050E+00,  -1.070201960979800E+01,  9.892137486250208E+01,  1.587906104849732E+01,  9.651816938700000E+00,  -1.551781636500204E+01,  9.639053232434884E+01,  1.838217269746117E+01,  4.320899315107922E+00,  -1.345703236040178E+01
                    5     6.731665162886246E+03      1.E-08     1.540837330262158E+02,  1.746602861989555E+01,  8.429611990669592E+00,  -7.844967386203628E+00,  3.627133919605693E+01,  1.746174953014121E+01,  2.528698734070007E+00,  -1.565481298171703E+01,  4.997635750871883E+01,  1.940450524457584E+01,  2.596177579911707E+00,  -1.400694734526482E+01,  4.515736822547062E+01,  1.955659079119524E+01,  4.552758982449348E+00,  -1.070201887889316E+01,  9.892137486250208E+01,  1.587906104849732E+01,  9.651816938700000E+00,  -1.560430401902345E+01,  9.639189184059987E+01,  1.838194538907564E+01,  4.321241034476088E+00,  -1.345694489849080E+01
                    6     6.729572980284402E+03      1.E-09     1.541010009666829E+02,  1.746611177809705E+01,  8.437767735529057E+00,  -7.844135693836606E+00,  3.626613714521159E+01,  1.746190181867018E+01,  2.528252595779312E+00,  -1.565543257078921E+01,  4.993797200050015E+01,  1.932432050747406E+01,  2.663426996032807E+00,  -1.400885663108891E+01,  4.515737685095928E+01,  1.955659131117513E+01,  4.552757765018476E+00,  -1.070201842383480E+01,  9.892137486250208E+01,  1.587906104849732E+01,  9.651816938700000E+00,  -1.568430475284885E+01,  9.639194025899734E+01,  1.838196232399141E+01,  4.321211645181576E+00,  -1.345676007196188E+01
                    7     6.729371463805354E+03      1.E-10     1.541000562525600E+02,  1.746595664667883E+01,  8.438240607838585E+00,  -7.843977981207855E+00,  3.626457643511782E+01,  1.746201864257166E+01,  2.527990312179566E+00,  -1.565549393490004E+01,  4.993958275332249E+01,  1.931844378228395E+01,  2.668795914630632E+00,  -1.400872675255193E+01,  4.515736320479302E+01,  1.955659048567205E+01,  4.552759749184598E+00,  -1.070201909249542E+01,  9.892137486250208E+01,  1.587906104849732E+01,  9.651816938700000E+00,  -1.575852644565730E+01,  9.639191128902056E+01,  1.838196590649858E+01,  4.321207081496379E+00,  -1.345674110862568E+01
                    8     6.729204651255825E+03      1.E-11     1.541001384778188E+02,  1.746595976458373E+01,  8.438224824879761E+00,  -7.843976545126889E+00,  3.626441971239134E+01,  1.746204887724520E+01,  2.527955315487673E+00,  -1.565550314297275E+01,  4.993956127682929E+01,  1.931835905130322E+01,  2.668857208348345E+00,  -1.400872711938290E+01,  4.515736174284764E+01,  1.955659038388599E+01,  4.552759981881644E+00,  -1.070201917017744E+01,  9.892137486250208E+01,  1.587906104849732E+01,  9.651816938700000E+00,  -1.582756495843331E+01,  9.639190759322244E+01,  1.838196603891958E+01,  4.321206948238557E+00,  -1.345673971034681E+01
                    9     6.729059675867419E+03      1.E-12     1.541001507347578E+02,  1.746595974590001E+01,  8.438224663950717E+00,  -7.843976682334899E+00,  3.626430554960277E+01,  1.746207404755991E+01,  2.527929090575004E+00,  -1.565551132719365E+01,  4.993952439922570E+01,  1.931836108089238E+01,  2.668856485048351E+00,  -1.400872750330506E+01,  4.515736162429287E+01,  1.955659037531715E+01,  4.552760000323301E+00,  -1.070201917781194E+01,  9.892137486250208E+01,  1.587906104849732E+01,  9.651816938700000E+00,  -1.589192652434421E+01,  9.639190648062463E+01,  1.838196606164263E+01,  4.321206873136663E+00,  -1.345673947227331E+01
                   10     6.728933204579700E+03      1.E-13     1.541001623489379E+02,  1.746595984441739E+01,  8.438224034616248E+00,  -7.843976822751155E+00,  3.626420284749796E+01,  1.746209701723941E+01,  2.527905426168521E+00,  -1.565551910713427E+01,  4.993949003028325E+01,  1.931836391052114E+01,  2.668855264854696E+00,  -1.400872785703679E+01,  4.515736159567598E+01,  1.955659037368555E+01,  4.552760003396006E+00,  -1.070201918046418E+01,  9.892137486250208E+01,  1.587906104849732E+01,  9.651816938700000E+00,  -1.595204529934615E+01,  9.639190552870421E+01,  1.838196608289100E+01,  4.321206799211524E+00,  -1.345673930091531E+01
 
           Iteration stopped. Number of iterations is equal to max. number of iterations =     10
 
 
           Sorting chi2-log file .. done!                                                                                                                        
 
 
         Finished Levenberg-Marquardt algorithm!
 
 
Write values of the fit function to files.
	 Writing data to ASCII file XCLASS/run/LineIdentification/job__16-06-2017__17-26-25__26409186/all/SyntheticData.LM.out.dat .. done!
	 Writing chi^2 values to file XCLASS/run/LineIdentification/job__16-06-2017__17-26-25__26409186/all/SyntheticData.LM.out.chi2.dat .. done!


Write optimized model parameter to file.
	 Open xml-file: XCLASS/run/LineIdentification/job__16-06-2017__17-26-25__26409186/all/parameters.LM.out.xml
	 Writing file .. done !


Program finished!
Read in molfit file which correspond to the best fit .. done!

Create working directory for determine contributions of each identified molecule .. done!




Analyze spectrum SyntheticData.dat
 
Reading command line parameters .. done!
 
  Frequency minimum =     3.422810000000000E+05
  Frequency maximum =     3.492430000000000E+05
  Frequency stepsize =     1.000000000000000E+00
  telescope size =     3.500000000000000E+02
  Interferrometer flag = F
  Background temperature flag = T
  Background temperature =     1.000000000000000E+00
  Temperature slope =     0.000000000000000E+00
  N_H flag = T
  N_H =     1.400000000000000E+23
  beta dust =     1.400000000000000E+00
  kappa =     0.000000000000000E+00
  v_LSR =     0.000000000000000E+00
  Instance filename = XCLASS/run/LineIdentification/job__16-06-2017__17-26-25__26409186/all/final_fit/SO_v=0_/parameter.xml
  Iso flag = F
  dbName = XCLASS/Database/cdms_sqlite.db
 
 
Reading parameters from file .. done!
 
 
         Reading partition functions for all molecules from sqlite3 database .. done!
 
           Number of entries =          2
           First Molecule in database: SO;v=0;
           Last Molecule in database:  SO;v=0;
 
 
         Reading parameters for radiative transitions for all molecules from sqlite database .. done!
 
 
           Number of transitions for each frequency range and molecule:
 
           Frequency range: 3.422810000000000E+05 MHz - 3.492430000000000E+05 MHz:
             Number of transitions for molecule "SO;v=0;":                                         16
 
 
 
myXCLASS finished!
 
Reading command line parameters .. done!
 
  Frequency minimum =     3.422810000000000E+05
  Frequency maximum =     3.492430000000000E+05
  Frequency stepsize =     1.000000000000000E+00
  telescope size =     3.500000000000000E+02
  Interferrometer flag = F
  Background temperature flag = T
  Background temperature =     1.000000000000000E+00
  Temperature slope =     0.000000000000000E+00
  N_H flag = T
  N_H =     1.400000000000000E+23
  beta dust =     1.400000000000000E+00
  kappa =     0.000000000000000E+00
  v_LSR =     0.000000000000000E+00
  Instance filename = XCLASS/run/LineIdentification/job__16-06-2017__17-26-25__26409186/all/final_fit/C2H5OH_v=0_/parameter.xml
  Iso flag = F
  dbName = XCLASS/Database/cdms_sqlite.db
 
 
Reading parameters from file .. done!
 
 
         Reading partition functions for all molecules from sqlite3 database .. done!
 
           Number of entries =          1
           Molecule in database: C2H5OH;v=0;
 
 
         Reading parameters for radiative transitions for all molecules from sqlite database .. done!
 
 
           Number of transitions for each frequency range and molecule:
 
           Frequency range: 3.422810000000000E+05 MHz - 3.492430000000000E+05 MHz:
             Number of transitions for molecule "C2H5OH;v=0;":                                   6556
 
 
 
myXCLASS finished!
 
Reading command line parameters .. done!
 
  Frequency minimum =     3.422810000000000E+05
  Frequency maximum =     3.492430000000000E+05
  Frequency stepsize =     1.000000000000000E+00
  telescope size =     3.500000000000000E+02
  Interferrometer flag = F
  Background temperature flag = T
  Background temperature =     1.000000000000000E+00
  Temperature slope =     0.000000000000000E+00
  N_H flag = T
  N_H =     1.400000000000000E+23
  beta dust =     1.400000000000000E+00
  kappa =     0.000000000000000E+00
  v_LSR =     0.000000000000000E+00
  Instance filename = XCLASS/run/LineIdentification/job__16-06-2017__17-26-25__26409186/all/final_fit/SO2_v=0_/parameter.xml
  Iso flag = F
  dbName = XCLASS/Database/cdms_sqlite.db
 
 
Reading parameters from file .. done!
 
 
         Reading partition functions for all molecules from sqlite3 database .. done!
 
           Number of entries =          1
           Molecule in database: SO2;v=0;
 
 
         Reading parameters for radiative transitions for all molecules from sqlite database .. done!
 
 
           Number of transitions for each frequency range and molecule:
 
           Frequency range: 3.422810000000000E+05 MHz - 3.492430000000000E+05 MHz:
             Number of transitions for molecule "SO2;v=0;":                                       223
 
 
 
myXCLASS finished!
 
Reading command line parameters .. done!
 
  Frequency minimum =     3.422810000000000E+05
  Frequency maximum =     3.492430000000000E+05
  Frequency stepsize =     1.000000000000000E+00
  telescope size =     3.500000000000000E+02
  Interferrometer flag = F
  Background temperature flag = T
  Background temperature =     1.000000000000000E+00
  Temperature slope =     0.000000000000000E+00
  N_H flag = T
  N_H =     1.400000000000000E+23
  beta dust =     1.400000000000000E+00
  kappa =     0.000000000000000E+00
  v_LSR =     0.000000000000000E+00
  Instance filename = XCLASS/run/LineIdentification/job__16-06-2017__17-26-25__26409186/all/final_fit/CH3OH_v=0_/parameter.xml
  Iso flag = F
  dbName = XCLASS/Database/cdms_sqlite.db
 
 
Reading parameters from file .. done!
 
 
         Reading partition functions for all molecules from sqlite3 database .. done!
 
           Number of entries =          1
           Molecule in database: CH3OH;v=0;
 
 
         Reading parameters for radiative transitions for all molecules from sqlite database .. done!
 
 
           Number of transitions for each frequency range and molecule:
 
           Frequency range: 3.422810000000000E+05 MHz - 3.492430000000000E+05 MHz:
             Number of transitions for molecule "CH3OH;v=0;":                                     206
 
 
 
myXCLASS finished!
 
Reading command line parameters .. done!
 
  Frequency minimum =     3.422810000000000E+05
  Frequency maximum =     3.492430000000000E+05
  Frequency stepsize =     1.000000000000000E+00
  telescope size =     3.500000000000000E+02
  Interferrometer flag = F
  Background temperature flag = T
  Background temperature =     1.000000000000000E+00
  Temperature slope =     0.000000000000000E+00
  N_H flag = T
  N_H =     1.400000000000000E+23
  beta dust =     1.400000000000000E+00
  kappa =     0.000000000000000E+00
  v_LSR =     0.000000000000000E+00
  Instance filename = XCLASS/run/LineIdentification/job__16-06-2017__17-26-25__26409186/all/final_fit/HCCCN_v=0_/parameter.xml
  Iso flag = F
  dbName = XCLASS/Database/cdms_sqlite.db
 
 
Reading parameters from file .. done!
 
 
         Reading partition functions for all molecules from sqlite3 database .. done!
 
           Number of entries =          1
           Molecule in database: HCCCN;v=0;
 
 
         Reading parameters for radiative transitions for all molecules from sqlite database .. done!
 
 
           Number of transitions for each frequency range and molecule:
 
           Frequency range: 3.422810000000000E+05 MHz - 3.492430000000000E+05 MHz:
             Number of transitions for molecule "HCCCN;v=0;":                                       9
 
 
 
myXCLASS finished!
 
Reading command line parameters .. done!
 
  Frequency minimum =     3.422810000000000E+05
  Frequency maximum =     3.492430000000000E+05
  Frequency stepsize =     1.000000000000000E+00
  telescope size =     3.500000000000000E+02
  Interferrometer flag = F
  Background temperature flag = T
  Background temperature =     1.000000000000000E+00
  Temperature slope =     0.000000000000000E+00
  N_H flag = T
  N_H =     1.400000000000000E+23
  beta dust =     1.400000000000000E+00
  kappa =     0.000000000000000E+00
  v_LSR =     0.000000000000000E+00
  Instance filename = XCLASS/run/LineIdentification/job__16-06-2017__17-26-25__26409186/all/final_fit/CH3CN_v=0_/parameter.xml
  Iso flag = F
  dbName = XCLASS/Database/cdms_sqlite.db
 
 
Reading parameters from file .. done!
 
 
         Reading partition functions for all molecules from sqlite3 database .. done!
 
           Number of entries =          1
           Molecule in database: CH3CN;v=0;
 
 
         Reading parameters for radiative transitions for all molecules from sqlite database .. done!
 
 
           Number of transitions for each frequency range and molecule:
 
           Frequency range: 3.422810000000000E+05 MHz - 3.492430000000000E+05 MHz:
             Number of transitions for molecule "CH3CN;v=0;":                                      77
 
 
 
myXCLASS finished!
 
Reading command line parameters .. done!
 
  Frequency minimum =     3.422810000000000E+05
  Frequency maximum =     3.492430000000000E+05
  Frequency stepsize =     1.000000000000000E+00
  telescope size =     3.500000000000000E+02
  Interferrometer flag = F
  Background temperature flag = T
  Background temperature =     1.000000000000000E+00
  Temperature slope =     0.000000000000000E+00
  N_H flag = T
  N_H =     1.400000000000000E+23
  beta dust =     1.400000000000000E+00
  kappa =     0.000000000000000E+00
  v_LSR =     0.000000000000000E+00
  Instance filename = XCLASS/run/LineIdentification/job__16-06-2017__17-26-25__26409186/all/final_fit/all/parameter.xml
  Iso flag = F
  dbName = XCLASS/Database/cdms_sqlite.db
 
 
Reading parameters from file .. done!
 
 
         Reading partition functions for all molecules from sqlite3 database .. done!
 
           Number of entries =          7
           First Molecule in database: SO;v=0;
           Last Molecule in database:  CH3CN;v=0;
 
 
         Reading parameters for radiative transitions for all molecules from sqlite database .. done!
 
 
           Number of transitions for each frequency range and molecule:
 
           Frequency range: 3.422810000000000E+05 MHz - 3.492430000000000E+05 MHz:
             Number of transitions for molecule "SO;v=0;":                                         16
             Number of transitions for molecule "C2H5OH;v=0;":                                   6556
             Number of transitions for molecule "SO2;v=0;":                                       223
             Number of transitions for molecule "CH3OH;v=0;":                                     206
             Number of transitions for molecule "HCCCN;v=0;":                                       9
             Number of transitions for molecule "CH3CN;v=0;":                                      77
 
 
 
myXCLASS finished!

Example scripts:

"my_LineID_INcasa.py", "my_LineID_OUTcasa.py"