Merge branch 'develop'

DESCRIPTION

@@ -1,7 +1,7 @@
 Package: mdatools
 Title: Multivariate Data Analysis for Chemometrics
-Version: 0.11.3
-Date: 2021-01-21
+Version: 0.11.4
+Date: 2021-04-23
 Author: Sergey Kucheryavskiy (<https://orcid.org/0000-0002-3145-7244>)
 Maintainer: Sergey Kucheryavskiy <[email protected]>
 Description: Projection based methods for preprocessing,

NEWS.md

@@ -1,3 +1,17 @@
+v.0.11.4
+========
+
+* added possibility for providing partially known contributions (parameter `cont.forced`) or spectral values (parameter `spec.forced`) to `mcrals()`. See more in help text and user guide for the package.
+
+* added possibility to run iPLS using test set (parameters `x.test` and `y.test`) instead of cross-validation.
+
+* added a possibility to provide user defined indices of the purest variables in `mcrpure()` instead of detecting them automatically.
+
+* fixed bug [#98](https://github.com/svkucheryavski/mdatools/issues/98), which caused a drop of row names when data frame was used as a data source for PCA/SIMCA.
+
+* fixed bug [#99](https://github.com/svkucheryavski/mdatools/issues/99), which did not allow to use user defined indices of pure variables in `mcrpure()`.
+
+
 v.0.11.3
 ========
 

R/constraints.R

@@ -86,7 +86,13 @@ constraints.list <- function() {
 #' @export
 constraintClosure <- function(x, d, sum = 1) {
    stopifnot("Parameter 'sum' should be positive number." = sum > 0 )
-   s <- diag(sum / rowSums(x), nrow(x), nrow(x))
+
+   # if all values in a row are zeros set sums to one so they will not be scaled
+   rsums <- rowSums(x)
+   rsums[rsums == 0] <- 1
+
+   # scale the values so for evert row they sum up to 1
+   s <- diag(sum / rsums, nrow(x), nrow(x))
    return(s %*% x)
 }