Sp: Normalization.Minerals

Calculation form Excel table. To 3 cations.

Использовать Проверить

recalc.sp_nm <- function (wtp_data, ...) {
 
    #Names preparation
    ox_tnames <- c('SiO2',    'TiO2',     'Al2O3',     'Cr2O3',     'Fe2O3',     'FeO',       'MnO',     'MgO');
    ox_names <-  c('SiO2_wtp','TiO2_wtp', 'Al2O3_wtp', 'Cr2O3_wtp', 'Fe2O3_wtp', 'FeO_wtp',   'MnO_wtp', 'MgO_wtp');
    pfu_names <- c('Si_pfu',  'Ti_pfu',   'Al_pfu',    'Cr_pfu',    'Fe_p3_pfu', 'Fe_p2_pfu', 'Mn_pfu',  'Mg_pfu');
 
    #Periodic table load
    elem <- read.csv("constants_nmperiodic.csv",stringsAsFactors=F, dec = ".");
    tmelem <- data.frame(t(elem), stringsAsFactors = F);
    names(tmelem) <- elem$oxide;
    telem  <- selectNames(tmelem,ox_tnames);
    names(telem) <- ox_names;
 
    #Select columns
    wtp_group <- selectNames(wtp_data,ox_names);
 
    mole_cations <- rowApply('*', wtp_group, as.numeric(telem['ncations',]));
    mole_cations <- rowApply('/', mole_cations, as.numeric(telem['mole_wt',]));
 
    mole_oxigen <- rowApply('*', wtp_group, as.numeric(telem['noxygen',]));
    mole_oxigen <- rowApply('/', mole_oxigen, as.numeric(telem['mole_wt',]));
 
    norm_cations <- mole_cations;
 
    for(i in 1:nrow(norm_cations)) {
        if(norm_cations[i,]$Fe2O3_wtp>0) {
            norm_cations[i,] = norm_cations[i,] * 4/rowSums(mole_oxigen)[i];
        } else {
            norm_cations[i,] = norm_cations[i,] * 3/rowSums(mole_cations)[i];        
        }
    }
    
    print(norm_cations);
 
}
 
recalc.sp_nm.test <- function () {
    test <- data.frame(Name=c("Sp1","Sp2"), SiO2_wtp=c(0.1,0.1), TiO2_wtp=c(36.14, 36.14), Al2O3_wtp=c(0.98,0.98), FeO_wtp=c(49.38, 49.38), Fe2O3_wtp=c(0, 1), MnO_wtp=c(0.34, 0.34), MgO_wtp=c(8.35, 8.35));
    print(recalc.sp_nm(test));
 
}