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ARRMULTI.F PROGRAM

The ARRMULTI.F routine was developed to automatically model the 39Ar laboratory data. The program use the same routines as autoarr.f to calculate the activation energy (E), and log(Do/ro2) parameters common to all domains in the distribution. The main difference with autoarr.f program is that the programs now calculates domain distributions for a set of 10 or less values of  (E,log(Do/ro2)) pairs normally distributed around the best least square fit pair, with the same standard deviation estimated from the least square method.  Arrmulti.f also personalizes the input and output files using the sample name.  It allows running of multiple samples on the same directory.
INPUT FILES

N13KSP_FJ.IN: Comprises the fraction of cumulative 39Ar released in a single column. Take note that the last step should be less than one. (File created by the mddfiles_lst.f program)

N13KSP_A39.IN: Comprises the step released of 39Ar (mol) and its associated uncertainty in a two column format.  (File created by the mddfiles_lst.f program)

N13KSP_TMP.IN: Input file containing the heating schedule identical to temstep.in (File created by the mddfiles_lst.f program)

OUTPUT FILES

N13KSP.AME: Comprises the diffusion log(Do/ro2) and distribution (r,f) parameters for each calculation of the E normal distribution. This file is used as input of the agemulti.f program.

N13KSP.AR0:   Comprises the measured arrhenius plot. (X|Y|DY format)

N13KSP.AR1:   Comprises all the calculated Arrhenius plot for the normal E distribution.

N13KSP.LG0:  Comprises all the log(r/ro) plots calculated from the measured Arrhenius plots and the pairs (E,log(Do/ro2)).

N13KSP.LG1:   Comprises all the log(r/ro) plots calculated from the calculated Arrhenius plot and the pairs (E,log(Do/ro2))


These Files are output for debugging use only
N13KSP.PAR: Comprise the running parameters used during the variational calculation.

N13KSP.DST:   Comprise all the domain distribution data obtained during the calculation

ENERGY.DAT: Comprise all the activation energy calculated for different # of inital heating steps

SIZES.DAT:  Comprise the best fit domain sizes for all the normal distribution Es.

VOLCON.DAT:  Comprise the best fit domain volume concentration for all the normal distribution Es.


RUNNING THE PROGRAM
To run the program follows these steps:
  • Create the input files samplename_fj.in, samplename_a39.fj and samplename_tmp.in or run the mddfiles_lst program using the samplename.in table.
  • Run the program from the directory where your input files reside.
  • During the running the program will prompt you for the following screen inputs:

1) Enter the # of points in the E-gaussian distribution (Max. 10): We usually use 10 values but it could be run for less to accelerate the process. Note that if you use 1 it will produce similar outputs to autoarr.f.

2) The program allows to run several samples at once. You should have put all the input files corresponding to the samples in a single directory and create a file with a list of the samples names in a single column.  To run several samples answer 'yes' to the question: "Would you like to enter samples from list (yes/no)?".  Otherwise enter 'no' and you will be prompt for the sample name.

3) "Enter sample name (stop to exit)".   Enter the sample name (i.e. n13ksp). The word 'stop' is reserved to stop the program at this level.

4) "do you want to modify the e and Do values?".   Enter "no" if you are satisfied with the E,log(Do/ro2) best fit values calculated by the program.  Otherwise enter "yes" and provide the E, log(Do/ro2) and uncertainties values in the following queries.

 

Running example:

  Enter # of points in E-gaussian distribution (Max.=10)
10
  Would you like to enter samples from list (yes/no)?
no
  Enter sample name (stop to exit)
n13ksp
  E= 38.865581378545 +- 1.8506677346937 Ordinate= 3.5708305306153
+- 0.48037999420718

  do you want to modify the e and Do values?
yes
enter E (kcal/mol)
38.86
enter uncertainty in E
1.85
enter ordinate = log(Do/ro2)
3.57
enter uncertainty in ordinate
0.5
E= 38.860000000000 +- 1.8500000000000 Ordinate= 3.5700000000000
+- 0.50000000000000