R/cluster.R

Defines functions byCluster fromNNMatrix trimNeighbors nearestNeighbors jarvisPatrick jarvisPatrick_c cluster_g search.nearest cmp.duplicated cluster.visualize cluster.sizestat calc.distmat cmp.cluster

Documented in byCluster cluster.sizestat cluster.visualize cmp.cluster cmp.duplicated fromNNMatrix jarvisPatrick jarvisPatrick_c nearestNeighbors trimNeighbors

# db: the compound descriptor db. generated with cmp.parse(..)
# cutoff: cutoff used to build the clusters. Cutoff is the distance cutoff, not
# similarity cutoff. It can be a vector
# is.similarity: set when the cutoff is a similarity rather than a distance
# cutoff
# save.distance: whether to compute and save the distance matrix before
# clustering. It will prompt for a filename to save the distance matrix for
# future use.
# use.distance: the pre-computed distance matrix to use, if you have any.
# RETURN: a matrix giving the cluster ID for each compound in the db under
# different cutoffs. Each row corresponds to one compound, and each column
# corresponds to a cutoff

cmp.cluster <- function(db, cutoff, is.similarity=TRUE, save.distances=FALSE,
        use.distances=NULL, quiet=FALSE, ...)
{
    ## ThG: added for compatibility with new S4 classes APset/AP
    dbtype <- as.character(class(db))
    if(dbtype=="APset") { db <- apset2descdb(db) }
    if(dbtype=="FPset") { db <- list(descdb=as.list(as.data.frame(t(as.matrix(db)))), cids=cid(db), sdfsegs=NULL, source="FPset", type="FPset") }
    ## Note: 7-8 times better time performance if fingerprints are stored in list instead of matrix!!!
    ## ThG: end of lines
    
    # see if db if file-backed
    dbcon <- NULL
    intsize <- 4
    if (db$type == 'file-backed') {
        for (i in 1:length(db$descdb)) {
            if (.is.file.backed.desc(db$descdb[[i]])) {
                dbcon <- file(paste(db$descdb[[i]][[2]], '.cdb', sep=''), 'rb')
                seek(dbcon, 16)
                intsize <- readBin(dbcon, integer(), n=1, size=1)
                break
            }
        }
    }
    # prepare column names from cutoffs
    colname_f <- function(x) {paste("CLID_", x, collapse="", sep="")}
    colname <- apply(as.array(cutoff), 1, colname_f)
    o_colname <- colname

    # prepare cutoffs for real computation
    if (is.similarity)
        cutoff <- 1 - cutoff

    if (save.distances != FALSE) {
        distmat <- .calc.distmat(db$descdb, quiet=quiet, 
            dbcon.a=dbcon, dbcon.b=dbcon,
            db.intsize.a=intsize, db.intsize.b=intsize,
        ...)
        if ('character' %in% class(save.distances)) {
            save(distmat, file=save.distances)
        }
        distf <- function(i, j) {
            return(distmat[i, j])
        }
    }
    else if (! is.null(use.distances)) {
        distf <- function(i, j) {
            return(use.distances[i, j])
        }
    } 
    ## ThG: added to make function easier to use with new S4 classes APset/AP
    else if (db$type=="FPset") {
        distf <- function(i, j) {
            return(1-fpSim(db$descdb[[i]], db$descdb[[j]], top=1, ...))
        }
    ## ThG: end of lines
    } else {
        distf <- function(i,j) {
            args <- list(...)
            if (! is.null(args$worst) || ! is.null(args$mode))
                return(1 - .cmp.similarity(db$descdb[[i]], db$descdb[[j]], 
                        dbcon.a=dbcon, dbcon.b=dbcon,
                        db.intsize.a=intsize, db.intsize.b=intsize,
                        ...))
            else
                return(1 - .cmp.similarity(db$descdb[[i]], db$descdb[[j]], 
                        dbcon.a=dbcon, dbcon.b=dbcon,
                        db.intsize.a=intsize, db.intsize.b=intsize,
                        mode=1, worst=1 - cutoff[[1]], ...))
        }
    }
    if (!is.null(dbcon)) close(dbcon)

    # sort cutoffs decreasingly
    o <- order(cutoff, decreasing=TRUE)
    cutoff <- cutoff[o]
    colname <- colname[o]
    n_cutoff <- length(cutoff)
    # record of current clustering result
    cluster_id <- matrix(0, ncol=n_cutoff, nrow=length(db$descdb))
    colnames(cluster_id) <- colname

    # all nodes to label/cluster
    all <- 1:length(db$descdb)
    # for progress bar
    perstep <- round(length(db$descdb) / 100) + 1
    for (i in all) {
        # has i already been clustered?
        if (cluster_id[[i, 1]] != 0)
            next
        # else, use i as the lead to get all neighbors
        cluster_id <- .cluster_g(i, all, distf, cutoff, cluster_id, quiet=quiet)
        # progress bar
        ratio <- floor(sum(cluster_id[, 1] != 0) / perstep)
        if (! quiet) .progress_bar(paste(min(ratio, 100), "%", collapse=""))
    }
    cat("\n")

    cluster_id <- as.data.frame(cluster_id)
    cluster_id$ids <- 1:length(cluster_id[,1])
    # convert each column to factor; compute cluster size
    for(i in 1:n_cutoff) {
        col_label <- colname[[i]]
        # size
        clsize <- as.data.frame(table(cluster_id[,col_label]))
        # add column of cluster size
        cluster_id <- merge(cluster_id, clsize, by.x=col_label, by.y=1, all.x=T)
        names(cluster_id)[length(cluster_id)] <- gsub('CLID', 'CLSZ', col_label)
    }

    cat("sorting result...")
    # reorder columns based on user-supplied order
    all_col_labels = array("ids")
    for (i in 1:n_cutoff) {
        all_col_labels[[2 * i]] <- gsub('CLID', 'CLSZ', o_colname[[i]])
        all_col_labels[[2 * i + 1]] <- o_colname[[i]]
    }
    cluster_id <- cluster_id[,all_col_labels]
    # sort by cluster size corresponding to the first clustering cutoff
    if (n_cutoff == 1)
        cluster_id <- cluster_id[order(-cluster_id[,2], cluster_id[,3],
                cluster_id[,1]),]
    else
        cluster_id <- cluster_id[order(-cluster_id[,2], cluster_id[,3],
                -cluster_id[,4], cluster_id[,5], cluster_id[,1]),]

    cat("\n")
    rownames(cluster_id) <- cluster_id[,1]
    ## ThG: added to make function easier to use with new S4 classes APset/AP
    if(dbtype=="APset") { cluster_id[,"ids"] <- db$cids[cluster_id[,"ids"]] }
    if(dbtype=="FPset") { cluster_id[,"ids"] <- db$cids[cluster_id[,"ids"]] }
    ## ThG: end of lines
    return(cluster_id)
}

.calc.distmat <- function(descdb, quiet=FALSE, ...) {
	if(class(descdb)=="FPset") {
    		return(1 - sapply(cid(descdb), function(x) fpSim(descdb[x], descdb, sorted=FALSE)))
	} else { 
  		if (!quiet) cat("calculating distance matrix\n")
		len = length(descdb)
		distmat <- matrix(1, ncol=len, nrow=len)
		for (i in 1:(len-1)) {
			distmat[i, i] <- 0
			for (j in (i+1):len) {
				d <- 1 - .cmp.similarity(descdb[[i]], descdb[[j]], ...)
				distmat[i, j] <- d
				distmat[j, i] <- d
        		}
        		prog_ratio <- i / (len - 1)
        		prog_ratio <- prog_ratio * 2 - prog_ratio * prog_ratio
        		if (! quiet)
            		.progress_bar(paste(min(prog_ratio * 100, 100), "%", collapse=""))
		}
	if (!quiet) cat("distance matrix is successfully generated\n")
	return(distmat)
	}
}

# will only consider the first cluster cutoff, if multiple cutoffs are used
# generating the cluster
cluster.sizestat <- function(cls, cluster.result=1)
{
   st <- data.frame(table(factor(cls[,cluster.result * 2])))
   # count clusters of each size
   st[,2] <- st[,2] / as.numeric(as.vector(st[,1]))
   names(st) <- c("cluster size", "count")
   return(st)
}

# visualize a cluster. db is the database generated by cmp.parse. cls is the 
# cluster generated by cluster, and size_cutoff the cutoff size for the
# clusters to be considered - clusters with smaller size will be ignored in the
# visualization. The distance matrix will be calculated on fly for compounds in
# the cluster under concern, but you can provide the (full) distance matrix in
# distmat, which must cover all compounds in db. colors of points will be
# selected randomly, but you can also provide color.vector.
# non.interactive can be set to a filename
cluster.visualize <- function(db, cls, size.cutoff, distmat=NULL,
        color.vector=NULL, non.interactive="", cluster.result=1,
        dimensions=2, quiet=FALSE, highlight.compounds=NULL, 
        highlight.color=NULL, ...)
{
    ## ThG: added for compatibility with new S4 classes APset/AP
    dbtype <- as.character(class(db))
    if(dbtype=="APset") { db <- apset2descdb(db) }
    ## ThG: end of lines
    cluster_col <- cluster.result * 2 + 1
    cls_is_large <- cls[,2] >= size.cutoff
    cls_sel <- cls[cls_is_large,]
    cluster_ids <- levels(as.factor(cls_sel[,cluster_col]))

    if (is.null(color.vector)) {
        .colors <- rainbow(length(cluster_ids))
        color.vector <- sample(.colors, length(.colors))
    }

    if (is.null(distmat)) {
        descdb_sel <- db$descdb[cls_sel[,1]]
        distmat_sel <- .calc.distmat(descdb_sel, quiet=quiet, ...)
    } else
        distmat_sel <- distmat[cls_sel[,1], cls_sel[,1]]
    mds_points <- cmdscale(distmat_sel, k=dimensions)

    if (dimensions != 2) {
        coord <- cbind(mds_points, cls_sel[,cluster_col])
        rownames(coord) <- cls_sel$ids 
        colnames(coord) <-
            c(paste('V', 1:dimensions, sep=''), colnames(cls_sel)[cluster_col])
        return(coord)
    }
 
    if (non.interactive != "") {
        if (length(grep('\\.pdf$', non.interactive)) != 0)
            pdf(non.interactive)
    else if (length(grep('\\.ps$', non.interactive)) != 0 ||
            length(grep('\\.eps$', non.interactive)) != 0)
            postscript(non.interactive, onefile=TRUE, horizontal=FALSE)
    else {
            warning("The filename you supplied has an unsupported extension.",
                " We will add .pdf to the name.")
            pdf(paste(non.interactive, 'pdf', sep='.'))
    }
    }
    
    # set up the plot
    plot(range(mds_points[,1]), range(mds_points[,2]), type="n", xlab="",
        ylab="", main="Clustering Result")

    # check highlight
    if (!is.null(highlight.compounds)) {
        cls_is_highlight <- cls[,1] %in% highlight.compounds
        cls_sel_is_highlight <- cls_is_highlight[cls_is_large]
    }
    
    for (i in 1:length(cluster_ids)) {
        col <- color.vector[i%%length(color.vector) + 1]
        cid <- cluster_ids[[i]]
        if (! quiet) {
            cat(paste("cluster", cid, "colored", col))
            cat("\n")  
        }
        # indices of points in this cluster
        in_cluster <- seq(1, length(cls_sel[,1]))[cls_sel[,cluster_col] == cid]
        points(mds_points[in_cluster,1], mds_points[in_cluster,2], col=col)
        # check highlight
        if (!is.null(highlight.compounds)) {
            highlight_in_cluster <- cls_sel_is_highlight & cls_sel[,cluster_col] == cid
            if (is.null(highlight.color)) .col <- col
            else .col <- highlight.color
            points(mds_points[highlight_in_cluster,1], mds_points[highlight_in_cluster,2], col=.col, pch=19)
        }
    }

    # interactive
    all.clicked <- rep(FALSE, length(cls_sel[,1]))
    if (non.interactive == "") {
        cat("=============================================================\n")
        cat("| Click points in a plot to get information on compounds    |\n")
        cat("| they represent.                                           |\n")
        cat("|                                                           |\n")
        g_dev <- .Platform$GUI
        if (is.character(g_dev) && g_dev == 'X11') 
            cat(
            "| right click on the plot to stop.                          |\n")
        else
            cat(
            "| press ESC key in the plot window to stop.                 |\n")
        cat("=============================================================\n\n")
        while(TRUE) {
            clicked <- identify(mds_points[,1], y=mds_points[,2],
                            labels=cls_sel$ids, n=1)
            if (length(clicked) == 0) break
            index <- cls_sel$ids[clicked]
            all.clicked[clicked] <- TRUE
            output <- data.frame(c(db$cids[index], cls[cls$ids==index,]))
            names(output) <- c('Compound ID', colnames(cls))
            print(output)
        }
    } else {
        dev.off()
    }

    coord <- cbind(mds_points, cls_sel[,cluster_col], all.clicked)
    rownames(coord) <- cls_sel$ids 
    colnames(coord) <- c(paste('V', 1:dimensions, sep=''),
                        colnames(cls_sel)[cluster_col], 'Clicked')
    return(coord)
}

# fast detection of duplicated compounds
# first all descriptors are concatenated as character strigns. then `duplicated'
# are called to detect (potentially) duplicated compounds
cmp.duplicated <- function(db, sort=FALSE, type=1)
{
    ## ThG: added for compatability with new S4 classes APset/AP
    dbtype <- as.character(class(db))
    if(dbtype=="APset") { db <- apset2descdb(db) }
    ## ThG: end of lines
    if (!sort)
        f <- function(x) {paste(x, collapse=" ")}
    else
        f <- function(x) {paste(sort(x), collapse=" ")}

    db_str <- lapply(db$descdb, f)
    ## ThG: added to also return duplicates in a cluster data frame
    if(type==1) { 
	dup <- duplicated(db_str) 
    }
    if(type==2) {
    	names(db_str) <- db$cids; 
    	db_str <- tapply(names(db_str), as.character(db_str), paste)
    	names(db_str) <- 1:length(db_str)
    	clsz <- sapply(db_str, length)
    	dup <- data.frame(ids=unlist(db_str), CLSZ_100=rep(clsz, clsz), CLID_100=rep(1:length(db_str), clsz))
    }
    ## ThG: end of lines
    return(dup)
}

# helper function used by cluster.visualization
# given a set of points and a point, find the nearest match of point in the set
.search.nearest <- function(mds_points, point)
{
    best <- 1
    dist <- (mds_points[1,1] - point$x)^2  + (mds_points[1,2] - point$y)^2
    for (i in 2:length(mds_points[,1])) {
        d <- (mds_points[i,1] - point$x)^2 + (mds_points[i,2] - point$y)^2
        if (d < dist) {
           best <- i
           dist <- d
        }
    }
    return(best)
}

# intertanl cluster procedure. It takes a leader compounds, and use graph
# traversal to find all compounds that should be grouped in the cluster leaded
# by the leader. If multiple cutoffs are given, it will use the loosest one;
# but at the same time, clusters for stricter cutoffs are also built as a
# desired side-effect, without need to recompute the distance.
# RETURN: the new cluster_id matrix
.cluster_g <- function(lead, all, dist_func, cutoff, cluster_id,
symmetric=TRUE, quiet=FALSE)
{
    n_cutoff <- length(cutoff)
    # where to start in finding the elements in cluster
    start_from <- 1
    if (symmetric)
        start_from <- lead + 1
    # queue to store the visited and to-visit nodes
    # queue will be sorted by number of "unknowns"
    queue <- c(lead)
    if (cluster_id[lead, 1] == 0)
        cluster_id[lead,] <- lead
    current_id <- cluster_id[lead, ]
    # head points to node currently being visited
    head <- 1
    # tail points to tail of queue, ie where to add new nodes
    tail <- 2
    # do we really need to search?
    if (start_from > length(all))
        return(cluster_id)
    while (head != tail) {
        if (! quiet) .progress_bar()
        # pop from head
        elem <- queue[[head]]
        # init cluster IDs for elem: clear the unknowns
        cluster_id[elem,cluster_id[elem,] == 0] <- elem
        # find neighbors
        for (i in all[start_from:length(all)]) {
            # does i contain any unknown? only need to check
            # strictest cutoff
            if (cluster_id[i,n_cutoff] != 0)
                next
            # else, update
            d = dist_func(elem, i)
            indices <- (d <= cutoff)
            cluster_id[i, indices] <- cluster_id[elem, indices]
            # satisfying the loosest cutoff?
            if (indices[[1]]) {
                # add i to queue
                num_unknowns <- sum(cluster_id[i,] == 0)
                # is it already in the queue?
                if (length(queue[queue == i]))
                    pos <- (1:length(queue))[queue == i]
                else {
                    pos <- tail
                    tail <- tail + 1
                }
                while (pos > head && num_unknowns <
                        sum(cluster_id[queue[[pos - 1]],] == 0)) {
                    queue[[pos]] <- queue[[pos - 1]]
                    pos <- pos - 1
                }
                queue[[pos]] <- i
            }
        }
        head <- head + 1
    }
    return(cluster_id)
}


jarvisPatrick_c <- function(neighbors,minNbrs,fast=TRUE,bothDirections=FALSE,linkage = "single"){

			linkage = if(linkage == "single") 0
						 else if(linkage == "average") 1
						 else if(linkage == "complete") 2

			n=if(is.list(neighbors)) Map(as.integer,neighbors)
				else if(is.matrix(neighbors))  matrix(as.integer(neighbors),nrow(neighbors),ncol(neighbors))
				else stop("neighbors must be an integer valued list or matrix, but found: ",class(neighbors))
	      .Call("jarvis_patrick",n,as.integer(minNbrs),
					as.integer(fast),as.integer(bothDirections),as.integer(linkage))
}

###############################
## Jarvis-Patrick Clustering ##
###############################
## Added by ThG on 28-Oct-12
## Function to perform Jarvis-Patrick clustering. The algorithm requires a
## nearest neighbor table, which consists of 'j' nearest neighbors for each item
## in the dataset. This information is then used to join items into clusters
## with the following requirements: 
##       (a) they are contained in each other's neighbor list
##       (b) they share at least 'k' nearest neighbors
## The values for 'j' and 'k' are user-defined parameters. The jarvisPatrick() 
## function can generate the nearest neighbor table for APset and FPset objects 
## and then perform Jarvis-Patrick clustering on that table. It also accepts 
## a precomputed nearest neighbor table in form of an object of class matrix. 
## The output is a cluster vector with the item labels in the name slot and the 
## cluster IDs in the data slot. Alternatively, the function can return the nearest 
## neighbor matrix. As third parameter the user can set a minimum similarity value for generating 
## the nearest neighbor table. The latter is an optional setting that is not part 
## of the original Jarvis-Patrick algorithm. It allows to generate more tight 
## clusters and minimizes some limitations of this method, such as joining unrelated
## items when clustering small datasets.  
#jarvisPatrick <- function(x, j, k, cutoff=NA, type="cluster", mode="a1a2b", linkage="single", ...) {      
#        ## Check inputs
#        if(!any(c("APset", "FPset", "matrix") %in% class(x))) stop("class(x) needs to be APset, FPset or matrix")
#        if(!any(c("a1a2b", "a1b", "b") %in% mode)) stop("mode argument can only be assigned a1a2b, a1b or b")
#        ## If class(x) is APset or FPset, generate nearest neighbor matrix (nnm)
#        if(any(c("APset", "FPset") %in% class(x))) {
#                if(is.na(cutoff)) { # Standard Jarvis-Patrick clustering without cutoff
#                        if(class(x)=="FPset") {
#										  nameToNum = 1:length(x)
#										  names(nameToNum)=cid(x)
#                                nnm <- t(sapply(seq(along=x), function(y) nameToNum[names(fpSim(x[y], x, top=j, ...))]))
#                        } 
#                        if(class(x)=="APset") {
#                                nnm <- t(sapply(seq(along=x), function(y) cmp.search(x, x[y], type=1, cutoff=j, quiet = TRUE, ...)))
#                        }
#								rownames(nnm) <- cid(x)
#								colnames(nnm) <- seq(along=nnm[1,])
#                } 
#                if(is.numeric(cutoff) & cutoff <= 1) { # Non-standard Jarvis-Patrick clustering with cutoff
#                        #nnm <- matrix(NA, length(x), j)
#								nnm <- vector("list",length(x))
#								names(nnm) = cid(x)
#
#                        if(class(x)=="FPset") {
#										  nameToNum = 1:length(x)
#										  names(nameToNum)=cid(x)
#                                for(i in seq(length(x))) {
#                                        #tmp <- names(fpSim(x[i], x, cutoff=cutoff, top=j, ...))
#                                        #nnm[i,1:length(tmp)] <- nameToNum[tmp]
#                                        nnm[[i]] <- as.integer(nameToNum[names(fpSim(x[i], x, cutoff=cutoff, ...))])
#                                }
#                        }
#                        if(class(x)=="APset") {
#                                for(i in seq(length(x))) {
#                                        #tmp <- cmp.search(x, x[i], type=1, cutoff=cutoff, quiet = TRUE, ...)[1:j]
#                                        #nnm[i,1:length(tmp)] <- tmp
#                                        nnm[[i]] <- cmp.search(x, x[i], type=1, cutoff=cutoff, quiet = TRUE, ...)
#
#                                }
#                        }
#                }
#        }
#        if(type=="matrix") {
#                return(nnm) 
#        }
#	## Run Jarvis-Patrick clustering on nearest neighbor matrix (nnm)
#	if(type=="cluster") {
#		if(any(c("matrix", "data.frame") %in% class(x))) nnm <- x # If pre-generated matrix is provided
#
#		#print(nnm)
#		clusters = if(mode=="a1a2b")
#						jarvisPatrick_c(nnm,k,fast=TRUE,bothDirections=TRUE,linkage=linkage)
#					else if(mode=="a1b")
#						jarvisPatrick_c(nnm,k,fast=TRUE,bothDirections=FALSE,linkage=linkage)
#					else   # if(mode=="b") only remaining option
#						jarvisPatrick_c(nnm,k,fast=FALSE,linkage=linkage)
#		clusters=rownames(nnm,do.NULL=FALSE,prefix="cl")[clusters]
#		names(clusters)=rownames(nnm,do.NULL=FALSE,prefix="cl")
#		#print(clusters)
#		
#		## Assign continuous numbers as cluster names
#		clusterstmp <- sort(clusters)
#		tmp <- 1:length(unique(clusterstmp)); names(tmp) <- unique(clusterstmp)
#		tmp <- tmp[as.character(clusterstmp)]; names(tmp) <- names(clusterstmp)
#		clusters <- tmp[names(clusters)]
#		return(clusters)
#	}
#}



###############################
## Jarvis-Patrick Clustering ##
###############################
## Added by ThG on 28-Oct-12
## Function to perform Jarvis-Patrick clustering. The algorithm requires a
## nearest neighbor table, which consists of neighbors for each item
## in the dataset. This information is then used to join items into clusters
## with the following requirements: 
##       (a) they are contained in each other's neighbor list
##       (b) they share at least 'k' nearest neighbors
## The mode parameter can be used to relax some of these requirements. If mode='a1a2b' (default),
## then all requirements are used, if mode='a1b' than condition a is relaxed to just
## require that one item is contained in the others neighbors list. If mode='b', than
## only condition b is used. This mode increases the time complexity from linear to
## quadratic in the number of items hoewever.
## The linkage parameter can be used to set the cluster merging criteria to either
## 'single' (default), 'average', or 'complete'.
## The output is a cluster vector with the item labels in the name slot and the 
## cluster IDs in the data slot. 
jarvisPatrick <- function(nnm,  k, mode="a1a2b", linkage="single") {      
	## Run Jarvis-Patrick clustering on nearest neighbor matrix (nnm)

	#print(nnm)
	clusters = if(mode=="a1a2b")
					jarvisPatrick_c(nnm$indexes,k,fast=TRUE,bothDirections=TRUE,linkage=linkage)
				else if(mode=="a1b")
					jarvisPatrick_c(nnm$indexes,k,fast=TRUE,bothDirections=FALSE,linkage=linkage)
				else   # if(mode=="b") only remaining option
					jarvisPatrick_c(nnm$indexes,k,fast=FALSE,linkage=linkage)

	#print(clusters)

	origClusterNames = unique(clusters)
	origToNewNames = 1:length(origClusterNames)
	names(origToNewNames) = origClusterNames
	clusters = origToNewNames[as.character(clusters)]
	names(clusters)=nnm$names
	#print(clusters)

	return(clusters)
}
## Usage:
# library(ChemmineR)
# data(apset)
# fpset <- desc2fp(apset)
# jarvisPatrick(x=apset, j=6, k=5)
# jarvisPatrick(x=fpset, j=6, k=2, cutoff=0.4)
# jarvisPatrick(x=fpset, j=2, k=2, type="matrix")


nearestNeighbors <- function(x, numNbrs=NULL,cutoff=NULL,...){

	if(any(c("APset", "FPset") %in% class(x))) {
			 if(!is.null(numNbrs) && is.null(cutoff)) { # Standard Jarvis-Patrick clustering without cutoff

						buildNnm = function(set,simFun){
							  nameToNum = 1:length(set)
							  names(nameToNum)=cid(set)
							  nnm = list()
							  for(i in 1:length(set)){
									sim = simFun(set[i],set)
									nnm$indexes = rbind(nnm$indexes, nameToNum[names(sim)])
									#nnm$names = rbind(nnm$names, names(sim))
									nnm$similarities = rbind(nnm$similarities,sim)
							  }
							  nnm
						}

						if(class(x)=="FPset") {
								  nnm = buildNnm(x,function(item,set) fpSim(item,set,top=numNbrs,...))
						} 
						if(class(x)=="APset") {
								  nnm = buildNnm(x,function(item,set) cmp.search(set,item,type=2,cutoff=numNbrs,quiet=TRUE,...))
						}
						#rownames(nnm) <- cid(x)
						#colnames(nnm) <- seq(along=nnm[1,])
			 } 
			 else if(! is.null(cutoff) && is.numeric(cutoff) && cutoff <= 1) {  # Non-standard Jarvis-Patrick clustering with cutoff
						buildNnm = function(set,simFun){

							nnm=list()
							N=length(set)
							nnm$indexes <- vector("list",N)
							nnm$names <- vector("list",N)
							nnm$similarities<- vector("list",N)
							#names(nnm) = cid(x)

						   nameToNum = 1:N
						   names(nameToNum)=cid(set) 
						   for(i in 1:N) {
								 sim = simFun(set[i],set)
								 nnm$indexes[[i]] = as.integer(nameToNum[names(sim)])
								 #nnm$names[[i]] = names(sim)
								 nnm$similarities[[i]]=as.numeric(sim)
						   }
							nnm
						}

						if(class(x)=="FPset") {
							  nnm = buildNnm(x,function(item,set) fpSim(item,set,cutoff=cutoff,...))
						}
						if(class(x)=="APset") {
							  nnm = buildNnm(x,function(item,set) cmp.search(set,item,type=2,cutoff=cutoff,quiet=TRUE,...))
						}
			 }
			 else
				 stop("some input requirement not met. Either numNbrs or cutoff must be given, if cutoff is given, ",
						"it must be a number between 0 and 1")
	}else
		stop("class(x) needs to be APset or FPset")

	nnm$names=cid(x)
	nnm

}

trimNeighbors <- function(nnm,cutoff){

	if(class(nnm$similarities) == "matrix"){
		for(i in 1:nrow(nnm$similarities)){
				 nonMatches = nnm$similarities[i,] < cutoff 
				 nnm$similarities[i,nonMatches] = NA
				 nnm$indexes[i,nonMatches] = NA
				 #nnm$names[i,nonMatches] = NA
		}
	}else if(class(nnm$similarities) == "list"){
		for(i in 1:length(nnm$similarities)){
				 matches = nnm$similarities[[i]] >= cutoff
				 nnm$similarities[[i]] = nnm$similarities[[i]][matches]
				 nnm$indexes[[i]] = nnm$indexes[[i]][matches]
				 #nnm$names[[i]] = nnm$names[[i]][matches]
		}
	}else
		stop("don't know how to handle nnm$similarities of type ",class(nnm$similarities))

	nnm
}

fromNNMatrix<- function(data,names=rownames(data)){
	list(indexes = data, names=names)
}
byCluster <- function(clustering,excludeSingletons=TRUE){

		if(excludeSingletons)
			sizes = table(clustering)

		clusters = list()
		for(mol in names(clustering)){
			cid = as.character(clustering[[mol]])
			if(!excludeSingletons || (excludeSingletons && sizes[[cid]] > 1))
				clusters[[cid]] = c(clusters[[cid]], mol)
		}
		clusters
}

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ChemmineR documentation built on Feb. 15, 2018, 2 a.m.