Различия

Здесь показаны различия между двумя версиями данной страницы.

--- recalc:sp_nm [2017/03/06 21:36]
admin [Source]
+++ recalc:sp_nm [2018/11/12 15:08] (текущий)
@@ Строка 1: / Строка 1: @@
 ====== Sp: Normalization.Minerals ======
-Calculation form Excel table. To 3 cations.
+Calculation form Excel table. To 3 cations with optional Fe_p3_pfu calculation from charge balance.
 === Details ===
@@ Строка 18: / Строка 18: @@
   * ссылка
   * <del>карточка</del>
-  * <del>подробное описание</del>
+  * подробное описание
-  * код
+  * <del>код</del>
-  * тест
+  * <del>тест</del>
 </WRAP>
@@ Строка 48: / Строка 48: @@
     mole_oxigen <- rowApply('/', mole_oxigen, as.numeric(telem['mole_wt',]));
-     mole_cations <- ifelse( wtp_group$Fe2O3_wtp>0,
+    norm_cations <- mole_cations;
-                             rowApply('*', mole_cations, 4/rowSums(mole_oxigen),
-                             rowApply('*', mole_cations, 3/rowSums(mole_cations));
-    print(mole_cations);
+    for(i in 1:nrow(norm_cations)) {
+        if(norm_cations[i,]$Fe2O3_wtp>0) {
+            norm_cations[i,] = norm_cations[i,] * 4/rowSums(mole_oxigen)[i];
+        } else {
+            norm_cations[i,] = norm_cations[i,] * 3/rowSums(mole_cations)[i];
+        }
+    }
+    norm_oxygens <- norm_cations;
+    norm_oxygens <- rowApply('*', norm_oxygens, as.numeric(telem['noxygen',]));
+    norm_oxygens <- rowApply('/', norm_oxygens, as.numeric(telem['ncations',]));
+    names(norm_cations) <- pfu_names;
+    charge <- 4*(norm_cations$Si_pfu+norm_cations$Ti_pfu)+
+*(norm_cations$Al_pfu+norm_cations$Cr_pfu+norm_cations$Fe_p3_pfu)+
+*(norm_cations$Fe_p2_pfu+norm_cations$Mn_pfu+norm_cations$Mg_pfu);
+    pfu_units <- norm_cations;
+    fecharge <- ifelse(8-charge>0,8-charge,0);
+    pfu_units$Fe_p3_pfu <- ifelse(pfu_units$Fe_p3_pfu > 0, pfu_units$Fe_p3_pfu, fecharge);
+    pfu_units$Fe_p2_pfu <- ifelse(pfu_units$Fe_p3_pfu > 0, pfu_units$Fe_p2_pfu, norm_cations$Fe_p2_pfu - fecharge);
+    endcharge <- 4*(pfu_units$Si_pfu+pfu_units$Ti_pfu)+
+*(pfu_units$Al_pfu+pfu_units$Cr_pfu+pfu_units$Fe_p3_pfu)+
+*(pfu_units$Fe_p2_pfu+pfu_units$Mn_pfu+pfu_units$Mg_pfu);
+    endcharge<- 8-endcharge;
+    rownames <- data.frame(Name = wtp_data$Name);
+    qcheck <- data.frame(ChargeDisbalance = endcharge);
+    return (cbind(rownames, pfu_units, qcheck));
 }
 recalc.sp_nm.test <- function () {
     test <- data.frame(Name=c("Sp1","Sp2"), SiO2_wtp=c(0.1,0.1), TiO2_wtp=c(36.14, 36.14), Al2O3_wtp=c(0.98,0.98), FeO_wtp=c(49.38, 49.38), Fe2O3_wtp=c(0, 1), MnO_wtp=c(0.34, 0.34), MgO_wtp=c(8.35, 8.35));
-    print(recalc.sp_nm(test));
+    result <- recalc.sp_nm(test);
+    expect_equal(object = result[1,]$Fe_p2_pfu, 1.502, tolerance = 0.001);
+    expect_equal(object = result[2,]$Ti_pfu, 0.975, tolerance = 0.001);
 }
 </Code>