MAKING JCDDATA DATAFILES
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How to make a new jcddata file.
Only need to change itype=14,15 &16.  
Note that surface pchem rates (itype=17-20) do *not* need to be altered.     

Files need:
***********
1, surf.00.m1.f & surf.00.m1.e    <- prog to get new 14,15&16 rates
2, surf.00.m1.in                  <- input file for Olivine (M1/M2)
3, surf.00.m3.in                  <- input file for Amorphous Carbon (M3/M4)
4, jcd.sp.order                   <- species order for 15 &16
5, jcd.sp.mod                     <- species for jmod.m?? file
6, an exisiting jcddata00.?? file <- will use to make the new jcddata file

There are three different options here:
A) to make a new jcddata for a different temperature or surface, where you have 
not altered the gas-phase reactions (total=4218) and are not changing the 
surface reactions
B) to make a new jcddata where the number of gas-phase reactions has changed
C) to make a new jcddata where you have changed the surface reactions

Option A - New Temp or Surface
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Prog surf.00.m1.f can create jcddata format output - automatically numbered 
so that you can easily cut and paste the new 14-16 rates into an existing 
jcddata.?? file.  The numbering and order of the reactions is appropriate
for jcddata00.1, .2, .m3 & .m4.
Therefore, there is no need to generate new ODEs for each datafile - can 
simply use the generic ones (jscdfr99.16.f).
NOTE: If you are changing the number of gas-phase reactions &/or surface 
reactions, refer to B or C.

If you want to run for a surface other than Olivine & Amorphous Carbon, 
construct a surf.00.m?.in file as appropriate first.

1) run surf.00.m1.e
-> prompted for input file name -> use surf.00.m1.in or m3.in or other
-> asked for output filename
-> asked if want to make jcd format file  -> give name if select
   (DPR uses jcd.m?.??k as default label)
-> now can rescale the diffusion barriers (Eb) in surf.00.m1.in:
   1 => no change, aka M1 conditions
   2 => Eb = 0.77 ED, i.e. M2 conditions
   3 => enter scaling that you want -> prompted to provide   
-> now can choose to alter the temperature
   default used in files is 10K  (nb, changes gas & dust temp)
-> option to make jmod.m?.??k file - this is needed by the MODIF subroutine 
   in the main prog (contains info on evap, accretion & sweeping rates)
   
2) put jmod.m?.??k file in /gas-grain/input/  (for example)
   [Main programs (jchnsmc00.m1.mod1.f & ....m2.mod1.f) read the temp given 
   in the jcddata file & open the appropriate jmod file in the input/ sub dir.
   The main progs are currently set up to handle only a limited temp range - 
   edit (in START) as approp for temps outside the current range.]

3) edit jcd.m?.??k
  i) have to account for multichannel products - divide rate coeff of the 
  following:
  C + NO  by 2
  CH + NH    3
  NH + NH    2
  O + HCO    2
  
  ii) set HOC and CHOH rates to 0.0 (itype 14 #263-271)
  
  [Note that there are more itype 14 produced than need - these are for old 
  rxns and my Ea(O+CO) models]

4) rename jcddata00.??? as appropriate

5) cut out 14-16 (*leave in 17-99*)

6) paste in itype = 14 from jcd.m?.??k & the 15 & 16 terms

7) change the temperature in the file (TEMP0)

Viola! you have a new jcddata file for a different temperature!

Option B - Number of gas phase reactions changed
************************************************
Since the prog automatically numbers the surface reactions, if you alter 
the number of gas-phase rxns then you will need to change the prog 
accordingly, so it correctly numbers them.

I'm assuming that you have
i) used jfixcddata.e to renumber all the reactions in the datafile - so you 
know what the new starting number for itype 14 is (& 17-99 are renumbered)
ii) made new ODEs using a new jeqwrt00.??.f for the correct nspec/nreac

1, Alter the prog as follows:

      inumj=nrtot+4218 <- change this value to new final value of itype 13
      endflag=4490     <- to the new first itype=15

2, then change

      inumj=nrtot+4489  <- to be the new final itype 14
      
3, and
      
      inumj2=nrtot2+4650 <- the new final itype 15

4, f90 -dp surf.00.m1.f -o surf.00.m1.e

Now you have a new version of the executable that is approp for your 
newly renumbered jcddata file.  If you alter the temp you can quickly 
cut and paste the new rates in.

Option C - Number of Surface Reactions Changes
**********************************************
1, Edit the surf.00.m?.in file as appropriate.
i) if you add new species as reactants -> add the species with its' ED, Eb, 
   mass etc info to the end of the species list
ii) add/delete the reaction list as required

  *tip* if adding new reactions, add them to the end of those that appear in 
  the jcddata00.1 file - otherwise the whole cut/paste thing will be messier

2, run surf.00.m1.f as described in A above

3, paste in the new 14-16 into your jcddata file

4, run jfixcddata.e  -> the datafile produced will be usable

5, get the numbers from your new jcddata file to adjust the surf.00.m1.f 
   prog as describe above for B


dpr 9/7/00