feat: add featureValues,XcmsExperimentHdf5

R/XcmsExperimentHdf5-functions.R

@@ -327,7 +327,108 @@ NULL
 }
 
 
+################################################################################
+##
+##        FEATURES THINGS
+##
+################################################################################
+
+#' Extracts feature values for one sample summing intensities for features
+#' with multiple peaks assigned.
+#'
+#' @param hdf5_file `character(1)` with the HDF5 file name.
+#'
+#' @param sample_id `character(1)` with the sample ID.
+#'
+#' @param ms_level `integer(1)` with the MS level.
+#'
+#' @param n_features `integer(1)` with the total number of features for that
+#'     MS level.
+#'
+#' @param method `character(1)` defining the method to be used to tackle
+#'     features with multiple peaks.
+#'
+#' @param col_idx `integer` with the index of the peak columns that should be
+#'     loaded and processed by the functions. The first index **must** be the
+#'     index of the `value` column (i.e. the column that should be reported).
+#'     For `method = "maxint"`, the second column should be the column defined
+#'     with parameter `intensity`, i.e. the column with the intensity values
+#'     to select the *larger* peak. For `method = "rtmed"` it should be the
+#'     index of the column `"rt"`.
+#'
+#' @param filled `logical(1)` whether gap-filled values should be reported or
+#'     removed.
+#'
+#' @param rtmed `numeric` with the `"rtmed"` column of the feature definitions.
+#'     Only used (but required) for `method = "medret"`.
+#'
+#' @noRd
+.h5_feature_values_sample <- function(sample_id, hdf5_file, ms_level,
+                                      n_features, method,
+                                      col_idx = integer(),
+                                      filled = TRUE, rtmed, ...) {
+    res <- rep(NA_real_, n_features)
+    sid <- paste0("/", sample_id, "/ms_", ms_level)
+    vals <- .h5_read_data(hdf5_file, sample_id, name = "chrom_peaks",
+                          ms_level = ms_level, column = col_idx)[[1L]]
+    fidx <- .h5_read_data(hdf5_file, sample_id, name = "feature_to_chrom_peaks",
+                          ms_level = ms_level)[[1L]]
+    ## remove gap-filled values
+    if (!filled) {
+        is_filled <- rhdf5::h5read(hdf5_file,
+                                   paste0(sid, "/chrom_peak_data/is_filled"),
+                                   drop = TRUE)
+        vals[is_filled, 1L] <- NA_real_
+    }
+    ## set/assign single and multiple values.
+    res[fidx[, 1L]] <- vals[fidx[, 2L], 1L]
+    if (method == "medret") {
+        ## calculate difference between feature and peak rt
+        vals[fidx[, 2L], 2L] <- vals[fidx[, 2L], 2L] - rtmed[fidx[, 1L]]
+    }
+    ## handle duplicates
+    f <- factor(fidx[, 1L], levels = seq_len(n_features))
+    pk_idx <- split(fidx[, 2L], f)
+    idx_multi <- which(lengths(pk_idx) > 1L)
+    FUN <- switch(
+        method,
+        sum = function(z) sum(vals[z, 1L]),
+        maxint = function(z) vals[z, 1L][which.max(vals[z, 2L])],
+        medret = function(z) vals[z, 1L][which.min(abs(vals[z, 2L]))])
+    res[idx_multi] <- vapply(pk_idx[idx_multi], FUN, 1.1)
+    res
+}
 
+#' Get feature values for a specific MS level.
+#'
+#' @noRd
+.h5_feature_values_ms_level <- function(ms_level, x, method, value, intensity,
+                                        filled = TRUE) {
+    cn <- h5read(x@hdf5_file, paste0("/", x@sample_id[1L], "/ms_", ms_level,
+                                     "/chrom_peaks_colnames"), drop = TRUE)
+    col <- switch(method,
+                  sum = value,
+                  medret = c(value, "rt"),
+                  maxint = c(value, intensity))
+    if (!all(col %in% cn))
+        stop("Not all requested columns available. Please make sure 'value' ",
+             "and 'intensity' (if defined) are available columns in the ",
+             "chrom peak matrix.", call. = FALSE)
+    col_idx <- match(col, cn)
+    rtmed <- rhdf5::h5read(x@hdf5_file,
+                           paste0("/features/ms_", ms_level,
+                                  "/feature_definitions/rtmed"), drop = TRUE)
+    rn <- rhdf5::h5read(x@hdf5_file,
+                        paste0("/features/ms_", ms_level,
+                               "/feature_definitions_rownames"), drop = TRUE)
+    res <- do.call(
+        cbind, lapply(x@sample_id, .h5_feature_values_sample,
+                      hdf5_file = x@hdf5_file, ms_level = ms_level,
+                      n_features = length(rtmed), method = method,
+                      col_idx = col_idx, filled = filled, rtmed = rtmed))
+    rownames(res) <- rn
+    res
+}
 
 ################################################################################
 ##
@@ -709,7 +810,7 @@ NULL
     h5 <- rhdf5::H5Fopen(h5_file)
     on.exit(invisible(rhdf5::H5Fclose(h5)))
     FUN <- .h5_write_matrix
-    if (name %in% c("chrom_peak_data", "feature_definition"))
+    if (name %in% c("chrom_peak_data", "feature_definitions"))
         FUN <- .h5_write_data_frame
     comp_level <- .h5_compression_level()
     for (i in seq_along(data_list)) {
@@ -725,4 +826,4 @@ NULL
             replace = replace)
     }
     .h5_increment_mod_count(h5)
-}
+}

R/XcmsExperimentHdf5.R

@@ -2,6 +2,8 @@
 
 #' @title xcms result object for very large data sets
 #'
+#' @aliases XcmsExperimentHdf5-class
+#'
 #' @name XcmsExperimentHdf5
 #'
 #' @description
@@ -40,6 +42,18 @@
 #' chromatographic peak in the chrom peak matrix **of that sample** and
 #' MS level.
 #'
+#' @section Correspondence analysis results:
+#'
+#' - `featureDefinitions()`: similarly to `featureDefinitions()` for
+#'   [XcmsExperiment] objects, this method returns a `data.frame` with the
+#'   characteristics for the defined LC-MS features. The function for
+#'   `XcmsExperimentHdf5` does however **not** return the `"peakidx"` column
+#'   with the indices of the chromatographic peaks per feature. Also, the
+#'   columns are usually returned in alphabetic order.
+#'
+#' - `featureValues()`: parameter `value = "index"` (i.e. returning the index
+#'   of the chromatographic peaks per feature) is not supported.
+#'
 #' @author Johannes Rainerr, Philippine Louail
 NULL
 
@@ -483,7 +497,8 @@ setMethod(
         res <- .xmse_group_cpeaks(cps, param = param)
         if (!nrow(res))
             return(object)
-        object@features_ms_level <- unique(c(object@features_ms_level, msLevel))
+        object@features_ms_level <- as.integer(
+            unique(c(object@features_ms_level, msLevel)))
         cpk_idx <- res$peakidx
         res$peakidx <- NULL
         rownames(res) <- .featureIDs(
@@ -524,5 +539,69 @@ setMethod(
         object
     })
 
-## featureDefinitions
-## featureValues; of only one MS level?
+#' @rdname hidden_aliases
+setReplaceMethod("featureDefinitions", "XcmsExperimentHdf5",
+                 function(object, value) {
+                     stop("Not implemented for ", class(object)[1L])
+                 })
+
+#' @rdname hidden_aliases
+setMethod(
+    "featureDefinitions", "XcmsExperimentHdf5",
+    function(object, mz = numeric(), rt = numeric(), ppm = 0,
+             type = c("any", "within", "apex_within"), msLevel = integer()) {
+        if (!hasFeatures(object))
+            return(object@featureDefinitions)
+        type <- match.arg(type)
+        if (length(msLevel))
+            msLevel <- intersect(msLevel, object@features_ms_level)
+        else msLevel <- object@features_ms_level
+        if (!length(msLevel))
+            return(object@featureDefinitions)
+        fd <- .h5_read_data(object@hdf5_file, rep("features", length(msLevel)),
+                            name = "feature_definitions", ms_level = msLevel,
+                            read_rownames = TRUE)
+        msl <- rep(msLevel, vapply(fd, nrow, 1L))
+        fd <- do.call(rbind, fd)
+        fd$ms_level <- msl
+        .subset_feature_definitions(fd, mz = mz, rt = rt,
+                                    ppm = ppm, type = type)
+    })
+
+#' @rdname hidden_aliases
+setMethod(
+    "featureValues", "XcmsExperimentHdf5",
+    function(object, method = c("medret", "maxint", "sum"), value = "into",
+             intensity = "into", filled = TRUE, missing = NA_real_,
+             msLevel = integer()) {
+        if (!length(msLevel)) msLevel <- object@features_ms_level
+        if (!hasFeatures(object, msLevel = msLevel))
+            stop("No feature definitions for MS level(s) ", msLevel," present.")
+        method <- match.arg(method)
+        if (value == "index")
+            stop("'featureValues' for 'XcmsExperimentHdf5' does not support ",
+                 "'value = \"index\"'.", call. = FALSE)
+        if (is.character(missing) && !(missing %in% c("rowmin_half")))
+            stop("if 'missing' is not 'NA' or a numeric it should",
+                 " be one of: \"rowmin_half\".")
+        msLevel <- intersect(msLevel, object@features_ms_level)
+        vals <- do.call(
+            rbindFill,
+            lapply(msLevel, .h5_feature_values_ms_level, x = object,
+                   method = method, value = value, intensity = intensity,
+                   filled = filled)
+        )
+        colnames(vals) <- basename(fileNames(object))
+        missing <- missing[1L]
+        if (!is.na(missing)) {
+            if (is.numeric(missing))
+                vals[is.na(vals)] <- missing
+            if (missing == "rowmin_half")
+                for (i in seq_len(nrow(vals))) {
+                    nas <- is.na(vals[i, ])
+                    if (any(nas))
+                        vals[i, nas] <- min(vals[i, ], na.rm = TRUE) / 2
+            }
+        }
+        vals
+    })