Recalculatation for Cpx. Fe3+ calculated.
| Reference | R. Sturm PX-NOM an interactive spreadsheet program for the computation of pyroxene analyses derived from the electron microprobe, 2002 [ref] |
|---|---|
| Input | SiO2_wtp, TiO2_wtp, Al2O3_wtp, FeO_wtp, MnO_wtp, MgO_wtp, CaO_wtp, K2O_wtp, Na2O_wtp, Li2O_wtp, ZnO_wtp, NiO_wtp, Cr2O3_wtp, Sc2O3_wtp |
| Results | pfu, Fe_p2_pfu, Fe_p3_pfu, Si_T_pfu, Al_M1_pfu, Fe_M1_pfu, Al_T_pfu, Fe_T_pfu, Mg_M2_pfu, Fe_M2_pfu, Mg_M1_pfu |
source("recalc_common_cation.r")
source("recalc_common_oxygen.r")
recalc.cpx_sturm <- function (wtp_data, ...) {
ox_group <- c("SiO2_wtp","TiO2_wtp", "Al2O3_wtp", "FeO_wtp",
"MnO_wtp", "MgO_wtp", "CaO_wtp", "K2O_wtp",
"Na2O_wtp" ,"Li2O_wtp", "ZnO_wtp", "NiO_wtp",
"Cr2O3_wtp", "Sc2O3_wtp");
wtp_group <- selectNames(wtp_data,ox_group);
oxcoeff <- c( 2 / 60.0848, 2 / 79.8988, 3 / 101.96128, 1 / 71.8464,
1 / 70.9374, 1 / 40.3044, 1 / 56.0794, 1 / 94.1954,
1 / 61.97894, 1 / 29.8814, 1 / 81.3794, 1 / 74.7094,
3 / 151.9902, 3 / 137.91 );
cxcoeff <- c( 1 / 60.0848, 1 / 79.8988, 2 / 101.96128, 1 / 71.8464,
1 / 70.9374, 1 / 40.3044, 1 / 56.0794, 2 / 94.1954,
2 / 61.97894, 2 / 29.8814, 2 / 81.3794, 1 / 74.7094,
2 / 151.9902, 2 / 137.91);
step1_data <- rowApply(`*`, wtp_group, oxcoeff);
step1_sum <- 6 / rowSums(step1_data);
step1_data <- rowApply(`*`, wtp_group, cxcoeff) * step1_sum;
sum_pfu <- rowSums(step1_data);
names(step1_data) <- c("Si_pfu","Ti_pfu", "Al_pfu", "Fe_pfu",
"Mn_pfu", "Mg_pfu", "Ca_pfu", "K_pfu",
"Na_pfu" ,"Li_pfu" , "Zn_pfu", "Ni_pfu",
"Cr_pfu", "Sc_pfu");
fe3_droop <- ifelse(
ifelse(
sum_pfu > 6 / 1.5,
2 * 6 * (1 - (6 / 1.5) / sum_pfu),
0
) > step1_data$Fe_pfu,
step1_data$Fe_pfu,
ifelse(
sum_pfu > 6 / 1.5,
2 * 6 * (1 - (6 / 1.5) / sum_pfu),
0
)
);
fe3_lind <- ifelse(
(2 - step1_data$Si_pfu * ((6 / 1.5) / sum_pfu) ) +
step1_data$Na_pfu * ((6 / 1.5) / sum_pfu) -
(step1_data$Al_pfu * ( (6 / 1.5) / sum_pfu) -
(2 - step1_data$Si_pfu * ( (6 / 1.5) / sum_pfu) ) ) -
step1_data$Cr_pfu * ( (6 / 1.5) / sum_pfu) -
2 * step1_data$Ti_pfu * ( (6 / 1.5) / sum_pfu) > 0,
(2 - step1_data$Si_pfu * ( (6 / 1.5) / sum_pfu) ) +
step1_data$Na_pfu * ( (6 / 1.5) / sum_pfu) -
(step1_data$Al_pfu * ( (6 / 1.5) / sum_pfu) -
(2 - step1_data$Si_pfu * ( (6 / 1.5) / sum_pfu) ) ) -
step1_data$Cr_pfu * ( (6 / 1.5) / sum_pfu) -
2 * step1_data$Ti_pfu * ( (6 / 1.5) / sum_pfu),
0);
step1_data$Fe_p3_pfu <- fe3_droop;
step1_data$Fe_p2_pfu <- step1_data$Fe_pfu - step1_data$Fe_p3_pfu;
compose_data <- step1_data;
compose_data$Sum_T_pfu <- 0.0;
compose_data$Sum_M1_pfu <- 0.0;
compose_data$Sum_M2_pfu <- 0.0;
compose_data <- occupation (compose_data, "Sum_T_pfu", 2.0,
c("Si_pfu", "Al_pfu", "Fe_p3_pfu"));
step1_data$Al_M1_pfu <- compose_data$Al_pfu;
step1_data$Al_T_pfu <- step1_data$Al_pfu - step1_data$Al_M1_pfu;
step1_data$Fe_T_pfu <- step1_data$Fe_p3_pfu - compose_data$Fe_p3_pfu;
compose_data <- occupation (compose_data, "Sum_M1_pfu", 1.0,
c("Al_pfu", "Fe_p3_pfu", "Ti_pfu",
"Cr_pfu", "Sc_pfu", "Zn_pfu",
"Mg_pfu", "Fe_p2_pfu"));
step1_data$Fe_M1_pfu <- step1_data$Fe_p3_pfu -
step1_data$Fe_T_pfu -
compose_data$Fe_p3_pfu;
ret <- data.frame(Name = wtp_data$Name);
return (cbind(ret, step1_data));
}
recalc.cpx_sturm.test <- function () {
src <- data.frame(Name="test", SiO2_wtp=57.10, TiO2_wtp=0.17, Al2O3_wtp=0.7,
FeO_wtp=5.57, MnO_wtp=0.17, MgO_wtp=34.52, CaO_wtp=0.62, K2O_wtp=0.03,
Na2O_wtp=0.07, Cr2O3_wtp=0.27);
result <- recalc.cpx_sturm (src);
expect_equal(object = result$Fe_p2_pfu, 0.16, tolerance = 0.005);
expect_equal(object = result$Si_pfu, 1.977, tolerance = 0.005);
}