Cpx: Sturm, 2002 with Fe3+ by Droop, 1983

Recalculatation for Cpx. Fe3+ calculated.

Использовать Проверить

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);
}