Пересчет на кислород

Наиболее примитивный метод расчета на заданное число атомов кислорода.

elements <- read.csv("constants_elements.csv",stringsAsFactors=F)
oxides <- read.csv("constants_oxides.csv",stringsAsFactors=F)
 
 
recalc.common_oxygen <- function (wtp_data, count=12, ...)
{
  
  oxy_data = wtp_data[,grep("_wtp", names(wtp_data))];
  
  ds = data.frame();
 
  for (j in 1:nrow(oxy_data))
  {
    row <- oxy_data[j,];
 
    names(row) <- gsub('_wtp', "", names(oxy_data));
  
    for ( i in 1:length(row))
    {
      ox= names(row)[i]
      
      oxconst = subset(oxides,oxide==ox)
      catconst = subset(elements,element==oxconst$cation) 
      anconst = subset(elements,element==oxconst$anion) 
      
      row[[ox]] = (row[[ox]]/(catconst$weight*oxconst$cation_count+anconst$weight*oxconst$anion_count));
 
      if (oxconst$anion == 'O' && oxconst$anion_count > 0)
      {
        row[[ox]] = row[[ox]] * oxconst$anion_count;
      }
    }
    
    csum = count/sum(row);
    
    for ( i in 1:length(row))
    {
      ox= names(row)[i]
      
      oxconst = subset(oxides,oxide==ox);
      catconst = subset(elements,element==oxconst$cation) ;
      anconst = subset(elements,element==oxconst$anion) ;
      
      row[[paste0(oxconst$cation,'_pfu')]] = row[[ox]] * csum / oxconst$anion_count*oxconst$cation_count;
  
    }
    ds = rbind(ds,row)   
    names(ds) <- names(row)
  }
  
  return(cbind(Name=wtp_data$Name,ds[,grep("_pfu", names(ds))]));
}
 
 
recalc.common_oxygen.test <- function () {
 src <- data.frame(Name='test',SiO2_wtp=37.50,TiO2_wtp=0.3,Al2O3_wtp=20.21,FeO_wtp=26.30,MnO_wtp=2.94,MgO_wtp=3.25,CaO_wtp=9.94);
 
  result <- recalc.common_oxygen (src, count = 12);
 
  expect_equal(object = result$Si_pfu, 2.978, tolerance = 0.001);  
  expect_equal(object = result$Ti_pfu, 0.018, tolerance = 0.001);
  expect_equal(object = result$Al_pfu, 1.891, tolerance = 0.001);
  expect_equal(object = result$Fe_pfu, 1.746, tolerance = 0.001);
  expect_equal(object = result$Mn_pfu, 0.195, tolerance = 0.001);
  expect_equal(object = result$Mg_pfu, 0.385, tolerance = 0.001);
  expect_equal(object = result$Ca_pfu, 0.846, tolerance = 0.001);
}