Grt: Пересчет для гранатов по Тиндле

Метод расчета на 12 атомов кислорода для гранатов. Также рассчитываются значения Fe_p3_pfu Fe_p2_pfu

Источник: http://www.open.ac.uk/earth-research/tindle/AGTWebPages/AGTSoft.html

recalc.grt_tindle <- function (wtp_data, ...)
{

base_names <-c('SiO2_wtp','TiO2_wtp', 'Al2O3_wtp', 'Cr2O3_wtp', 'FeO_wtp', 'MnO_wtp', 'MgO_wtp', 'NiO_wtp', 'ZnO_wtp', 'CaO_wtp');

data <- selectNames(wtp_data,base_names);

anions_factor <- c(2/60.09, 2/79.9, 3/101.96, 3/152, 1/71.85, 1/70.94, 1/40.31, 1/74.708, 1/81.38, 1/56.08);

cations_factor <- c(1/60.09, 1/79.9, 2/101.96, 2/152, 1/71.85, 1/70.94, 1/40.31, 1/74.708, 1/81.38, 1/56.08);

raw_anions <-  rowApply(`*`, data, anions_factor);
raw_cations <- rowApply(`*`, data, cations_factor);

raw_anions_sum <- rowSums(raw_anions);
raw_cations_sum <- rowSums(raw_cations);

based_on_oxygen <- 12*raw_cations/raw_anions_sum;

based_on_oxygen_sum <- rowSums(based_on_oxygen);

names(based_on_oxygen) <- c('Si_pfu', 'Ti_pfu', 'Al_pfu', 'Cr_pfu', 'Fe_pfu', 'Mn_pfu', 'Mg_pfu', 'Ni_pfu', 'Zn_pfu', 'Ca_pfu');

fe3_em <- rep(5, nrow(based_on_oxygen)) - ( based_on_oxygen$Si_pfu + based_on_oxygen$Ti_pfu + based_on_oxygen$Al_pfu + based_on_oxygen$Cr_pfu );
fe3_em  <- ifelse(fe3_em<0,0,fe3_em);

fe2_em <- based_on_oxygen$Fe_pfu - fe3_em;

fe3 <- ifelse(fe3_em > based_on_oxygen$Fe_pfu, based_on_oxygen$Fe_pfu, fe3_em);
fe2 <- ifelse(fe3_em > based_on_oxygen$Fe_pfu, 0, fe2_em);

intermid_12 <- based_on_oxygen;
intermid_12$Fe_p2_pfu <- fe2;
intermid_12$Fe_p3_pfu <- fe3;

intermid_12 <- intermid_12[,c('Si_pfu', 'Ti_pfu', 'Al_pfu', 'Cr_pfu',  'Fe_p3_pfu', 'Fe_p2_pfu', 'Mn_pfu', 'Mg_pfu', 'Ni_pfu', 'Zn_pfu', 'Ca_pfu')];

mult_factor <- c(2, 2, 1.5, 1.5, 1.5, 1, 1, 1, 1, 1, 1);


intermid_12 <-  rowApply(`*`, intermid_12, mult_factor);
intermid_12_sum <- rowSums(intermid_12);

f_factor <- 12/intermid_12_sum;

result_12 <-rowApply(`/`, intermid_12, mult_factor);

result_12 <- result_12 * f_factor; 

return(cbind(Name=wtp_data$Name,result_12,Fe_pfu=result_12$Fe_p2_pfu+result_12$Fe_p3_pfu));

}