| comments are preceded by the "|" character
| the format of this file is described at perplex.ethz.ch/MC_fit_documentation/html/files.html
| the name of the MC_fit option file

VC1_MC_fit_option.dat

begin_assemblage

sample_name VC1_bulk

pressure_range    5000 15000 | bar, pressure range of initial guesses

temperature_range  800 1000  | K, temperature range of initial guesses

unmeasured_component     O2 | optional keyword to optimize for the indicated unmeasured component
                            | the following specification is only read if the 
                            | unmeasured_component tag is present.
begin_limits
                            | Limit expressions are in molar units regardless of whether 
                            | "molar" or "mass" is specified in section 1.

                            | This is a coupled limit, i.e., the limit on the 
                            | unmeasured component is function of the amounts 
                            | of other components (here FeO)

                            | stoichiometric factors after the component name
                            | express min/max limits on the unmeasured component
                            | in terms of the specified component, e.g. , here
FeO   0   0.0625            |          molar O2 >= 0 
                            |          molar O2 <= 1/16 molar FeO
                            | 100% ferric iron requires O2 = 1/4 FeO, therefore
                            | the range here implies ferric-ferrous ratios in the range [0,0.125] 
end_limits

unmeasured_component    H2O | optional keyword to optimize for the indicated unmeasured component
                            | the following specification is only read if the 
                            | unmeasured_component tag is present.
begin_limits
                            | Limit expressions are in molar units regardless of whether 
                            | "molar" or "mass" is specified in section 1.

                            | This is a simple limit, i.e., the limit on the 
                            | unmeasured component independent of the other components.

                            | here the upper limit on H2O is estimated by assuming
                            | the XRF LOI is an upper bound on the mass of water in 
                            | the rock. The estimate is converted to molar units and
                            | normalized by the total molar amount of the components
Simple  0    0.6

end_limits

begin_bulk                  | begin_bulk/end_bulk is an optional section, if this
                            | section is present it specifies the effective bulk
                            | composition. guestimated XRF errors. These amounts do
                            | not need to be normalized.
SiO2   1.104143784  -1 
TiO2   0.010926158  -1
Al2O3  0.169825387  -1
FeO    0.082854235  -1
MnO    0.001437896  -1
MgO    0.063110891  -1 
CaO    0.023092011  -1 
Na2O   0.036495644  -1          
K2O    0.025785563  -1           
end_bulk

| Phase names used here must correspond to the solution models specified in
| the problem definition file or to endmember names in the thermodynamic data
| file specified in that file.

phase_name Mica(W)

| Component names used here must match those specified in the problem 
| definition file.

begin_comp
SiO2  0.753 0.013

|TiO2  0.006 1.598 | it's probably bad practice to include components that
|                  | are not in the thermodynamic model for the phase in question

Al2O3 0.352 -1         
FeO   0.014 -1          
MgO   0.017 -1        
Na2O  0.013 -1           
K2O   0.106 -1          
end_comp

phase_name Gt(W)

begin_comp
SiO2  0.62 0.02

|TiO2  0.0001 79.9 | it's probably bad practice to include components that
|                  | are not in the thermodynamic model for the phase in question

Al2O3 0.21 -1  
FeO   0.47 -1       
MnO   0.05 -1     
MgO   0.08 -1  
CaO   0.03 -1     
end_comp


phase_name feldspar 

begin_comp
SiO2  1.023 -1      
Al2O3 0.237 -1      

|FeO   0.001  | it's probably bad practice to include components that
|MgO   0.000  | are not in the thermodynamic model for the phase in question

CaO   0.076 -1         
Na2O  0.135 -1      
K2O   0.002 -1      
end_comp


phase_name Bio(TCC)

begin_comp
SiO2  0.584 -1          
TiO2  0.030 -1           
Al2O3 0.197 -1           
FeO   0.259 -1        
MnO   0.002 -1        
MgO   0.238 -1       

|Na2O  0.002  | it's probably bad practice to include components that
|                  | are not in the thermodynamic model for the phase in question

K2O 0.094 0.106
end_comp

phase_name St(W)

begin_comp
SiO2  0.468131137 -1  
TiO2  0.008886108 -1  
Al2O3 0.543555032 -1  
FeO   0.158803062 -1  
MnO   0.004652015 -1  
MgO   0.027784669 -1  
end_comp


phase_name Ilm(DS6)

begin_comp
TiO2 0.35 -1 
FeO  0.63 -1 
MgO  0.01 -1 
MnO  0.01 -1 
end_comp
                    | use of saturation constraints speed calculations, but 
                    | require monitoring of console ouput or VC1_bulk.out to
                    | verify that MC_fit is only generating models with the 
                    | observed composants (q, ky) and that the measured composition
                    | is in fact consistent with the saturation (MC_fit writes
                    | warnings when this is not true)

|!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
| compositions are NOT read for stoichiometric phases, e.g., 
| the complete entry for quartz (q) would read:
| phase_name q
|!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! 


                    | kyanite is not  saturated because the Al2O3 VC1_bulk composition
                    | is inadequate to asaturate it in all MC_fit tries
phase_name ky

                    | quartz is not listed here because VC1_bulk.dat
                    | specifies SiO2 as a saturated component and it is consistently
                    | in excess for all MC_fit tries.
end_assemblage