Ability to change reactant concentrations in ReactionSytems

[rwest]

How about allowing condition files like this? Mike and I think this gives quite a lot of flexibility without breaking too many existing condition files (only necessary change is existing files specify reactants as Mfmt 1 (mol/cm3) and would have to change to Mfmt (mol/cm3) 1, but this would be more consistent with the T and P lines anyway).

TemperatureModel: Constant (K) 500 1000 2000
PressureModel: Constant (Bar) 5  10

InChIGeneration: off

InitialStatus:

Mfmt (mol/cm3) 1 2 1 
1 C 0 {4,S} 
2 C 0 {3,D} {4,S} 
3 O 0 {2,D} 
4 O 0 {1,S} {2,S} 

O2 (mol/cm3)   1 1 2 
1 O 1 {2,S}
2 O 1 {1,S}

C2H (mol/cm3)  0 0 0
1  C 1 {2,T}
2  C 0 {1,T} {3,S}
3  H 0 {2,S}

END

InertGas:
Ar (mol/cm3) 98 97 97 
N2 (mol/cm3) 0  0  0
END

AdditionalReactionSystems
//  T    P   Mfmt O2  C2H  Ar  N2  this is a comment line and isn't actually read.
// These are identical to the systems specified above, so are redundant and should be ignored
 500    5    1    1    0   98  0
 500    10   1    1    0   98  0
1000    5    1    1    0   98  0
1000    10   1    1    0   98  0
2000    5    1    1    0   98  0
2000    10   1    1    0   98  0
 500    5    2    1    0   97  0
 500    10   2    1    0   97  0
1000    5    2    1    0   97  0
1000    10   2    1    0   97  0
2000    5    2    1    0   97  0
2000    10   2    1    0   97  0
 500    5    1    2    0   97  0
 500    10   1    2    0   97  0
1000    5    1    2    0   97  0
1000    10   1    2    0   97  0
2000    5    1    2    0   97  0
2000    10   1    2    0   97  0
// These are additional and should be added as reaction systems 19, 20...
2000    5    5    5    0   90  0 
2000    5    1    1    0   18  0  // this is identical to the one above (once normalized) and should be ignored.
2000    10   0.5  0.5  0   99.0 0 
END

[rwest]

The first half of this suggestion has been implemented by Mike in commit f7839f1e1da7a4868303a7ea63a7ec9369405b13 i.e. you can write

InitialStatus:

Mfmt (mol/cm3) 1 2 1 
1 C 0 {4,S} 
2 C 0 {3,D} {4,S} 
3 O 0 {2,D} 
4 O 0 {1,S} {2,S} 

O2 (mol/cm3)   1 1 2 
1 O 1 {2,S}
2 O 1 {1,S}

C2H (mol/cm3)  0 0 0
1  C 1 {2,T}
2  C 0 {1,T} {3,S}
3  H 0 {2,S}

END

InertGas:
Ar (mol/cm3) 98 97 97 
N2 (mol/cm3) 0  0  0
END

[mrharper]

Someone (RHW or JWA?) added documentation on this new feature as well.

I am adding the "3.4 or later" and "feature" labels to this issue (relating to the "AdditionalReactionSystems" option mentioned).