Cpx: by Sturm 2002 with Fe3+ calculation

В расчет берутся: Si, Al, Fe, Ti, Cr, V, Zr, Sc, Zn, Mg, Mn, Li, Ca, Na

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_door <- 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$Fe_p3_pfu <- fe3_lind;
step1_data$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);
 
  r <- 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);
}