add constants AAVALID; NUCVALID, NUCAMBIG. add AACOLS; add validateFA(); readFASTA; writeFASTA.
This commit is contained in:
hyginn
parent
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243
.utilities.R
243
.utilities.R
@ -23,21 +23,26 @@
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#TOC>
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#TOC>
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#TOC> Section Title Line
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#TOC> Section Title Line
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#TOC> -----------------------------------------------------------
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#TOC> -----------------------------------------------------------
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#TOC> 1 SCRIPTS TO SOURCE 45
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#TOC> 1 SCRIPTS TO SOURCE 50
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#TOC> 2 PACKAGES 51
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#TOC> 2 PACKAGES 56
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#TOC> 3 SUPPORT FUNCTIONS 62
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#TOC> 3 DATA & CONSTANTS 67
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#TOC> 3.1 objectInfo() 65
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#TOC> 4 SUPPORT FUNCTIONS 113
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#TOC> 3.2 biCode() 93
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#TOC> 4.01 objectInfo() 116
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#TOC> 3.3 sameSpecies() 127
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#TOC> 4.02 biCode() 144
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#TOC> 3.4 pBar() 146
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#TOC> 4.03 sameSpecies() 178
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#TOC> 3.5 waitTimer() 168
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#TOC> 4.04 validateFA() 198
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#TOC> 3.6 fetchMSAmotif() 196
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#TOC> 4.05 readFASTA() 247
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#TOC> 3.7 H() (Shannon entropy) 240
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#TOC> 4.06 writeFASTA() 282
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#TOC> 4 DATA 254
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#TOC> 4.07 pBar() 315
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#TOC> 4.1 REFspecies 256
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#TOC> 4.08 waitTimer() 337
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#TOC> 5 FUNCTIONS TO CUSTOMIZE ASSIGNMENTS 271
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#TOC> 4.09 fetchMSAmotif() 365
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#TOC> 5.1 getMYSPE() 274
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#TOC> 4.10 H() (Shannon entropy) 409
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#TOC> 5.2 selectPDBrep() 283
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#TOC> 5 FUNCTIONS TO CUSTOMIZE ASSIGNMENTS 422
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#TOC> 5.01 seal() 424
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#TOC> 5.02 getMYSPE() 428
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#TOC> 5.03 selectPDBrep() 437
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#TOC> 5.04 selectChi2() 473
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#TOC> 5.05 selectENSP() 486
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#TOC>
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#TOC>
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#TOC> ==========================================================================
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#TOC> ==========================================================================
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@ -59,10 +64,56 @@ if (! requireNamespace("jsonlite", quietly = TRUE)) {
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}
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}
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# = 3 SUPPORT FUNCTIONS ===================================================
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# = 3 DATA & CONSTANTS ====================================================
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# cf. https://www.bioinformatics.org/sms/iupac.html
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AAVALID <- "acdefghiklmnpqrstvwyACDEFGHIKLMNPQRSTVWY*-"
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NUCVALID <- "acgtuACGTU-"
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NUCAMBIG <- "acgtACGTryswkmbdhvnRYSWKMBDHVN-"
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# A colorpallette for amino acid properties
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AACOLS <- character()
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AACOLS["R"] <- "#577EFF" # Positive
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AACOLS["K"] <- "#479EEE" #
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AACOLS["H"] <- "#37BFDE" #
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AACOLS["E"] <- "#ffa587" # Negative
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AACOLS["D"] <- "#ff87ad" #
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AACOLS["N"] <- "#9FC6FC" # Hydrophilic
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AACOLS["Q"] <- "#A7CFF5" #
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AACOLS["S"] <- "#AFD8EE" #
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AACOLS["T"] <- "#B7E2E8" #
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AACOLS["Y"] <- "#F5FFD9" # Hydrophobic
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AACOLS["W"] <- "#F1FFDB" #
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AACOLS["F"] <- "#EDFFDD" #
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AACOLS["I"] <- "#E9FFDF" #
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AACOLS["L"] <- "#E5FFE2" #
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AACOLS["M"] <- "#E1FFE4" #
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AACOLS["V"] <- "#DDFFE6" #
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AACOLS["A"] <- "#D9FFE9" #
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AACOLS["G"] <- "#e0e0e0" # Glycine
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AACOLS["C"] <- "#fffb91" # Cysteine
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AACOLS["P"] <- "#e8f7e1" # Proline
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# barplot(rep(1, 20), col = AACOLS)
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# == 3.1 objectInfo() ======================================================
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# 10 species of fungi for reference analysis.
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# http://steipe.biochemistry.utoronto.ca/abc/index.php/Reference_species_for_fungi
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REFspecies <- c("Aspergillus nidulans",
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"Bipolaris oryzae",
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"Coprinopsis cinerea",
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"Cryptococcus neoformans",
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"Neurospora crassa",
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"Puccinia graminis",
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"Saccharomyces cerevisiae",
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"Schizosaccharomyces pombe",
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"Ustilago maydis",
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"Wallemia mellicola")
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# = 4 SUPPORT FUNCTIONS ===================================================
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# == 4.01 objectInfo() =====================================================
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objectInfo <- function(x) {
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objectInfo <- function(x) {
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# Function to combine various information items about R objects
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# Function to combine various information items about R objects
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#
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#
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@ -90,7 +141,7 @@ objectInfo <- function(x) {
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}
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}
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# == 3.2 biCode() ==========================================================
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# == 4.02 biCode() =========================================================
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biCode <- function(s) {
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biCode <- function(s) {
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# Make a 5 character "biCode" from a binomial name by concatening
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# Make a 5 character "biCode" from a binomial name by concatening
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# the uppercased first three letter of the first word and the first
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# the uppercased first three letter of the first word and the first
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@ -124,7 +175,7 @@ biCode <- function(s) {
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}
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}
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# == 3.3 sameSpecies() =====================================================
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# == 4.03 sameSpecies() ====================================================
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sameSpecies <- function(a, b) {
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sameSpecies <- function(a, b) {
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# Parameters: a, b two vectors that contain
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# Parameters: a, b two vectors that contain
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# binomial species names and maybe additional strain information.
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# binomial species names and maybe additional strain information.
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@ -143,7 +194,125 @@ sameSpecies <- function(a, b) {
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}
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}
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# == 3.4 pBar() ============================================================
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# == 4.04 validateFA() =====================================================
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validateFA <- function(txt) {
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# validates txt according to FASTA assumptions
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# Parameters:
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# txt char a putative vector of FASTA formatted text
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# Value: invisible(NULL)
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#
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# The function is used for its side-effect of throwing an error of
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# FASTA assumptions are violated in txt.
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# - At least one header line
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# - No adjacent header lines
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# - All header lines followed by at least one sequence line
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# - All sequence lines have at least one valid character
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# - Valid characters are AAVALID (which includes valid nucleotides)
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if ( ! any(grepl("^>", txt)) ) {
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stop("no header lines in input")
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}
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sel <- grepl("^>", txt)
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sel <- sel[- length(sel)] & sel[-1]
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if ( any(sel) ) {
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i <- which(sel)[1]
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stop(sprintf("adjacent header lines in input (lines %d and %d)",
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i, i+1))
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}
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selA <- grepl("^>", txt)
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selB <- grepl(sprintf("[^%s]", AAVALID), txt)
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if ( any( (! selA) & selB) ) { # (not header) AND (has invalid character)
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i <- which( (! selA) & selB)[1]
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stop(sprintf("invalid character(s) in sequence (cf. line %d)",
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i, i+1))
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}
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sel <- grep("^>", txt) + 1
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sel <- grepl(sprintf("[%s]+", AAVALID), txt[sel])
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if ( ! all(sel) ) {
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i <- which( ! sel)[1]
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stop(sprintf("a header has no adjacent sequence (line %d)",
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grep("^>", txt)[i]))
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}
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# all good, if we get to here.
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return(invisible(NULL))
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}
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# == 4.05 readFASTA() ======================================================
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readFASTA <- function(FA) {
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# Read FASTA formatted text, validate it,
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# return a dataframe of headers and collapsed sequences.
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# Parameters:
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# FA chr Input file name (or text connection)
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# Value:
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# data.frame
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# $header char the FASTA header lines
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# $ seq char the actual sequences
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#
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# Note: if length(FA) is one, it is assumed to be a filename
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#
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# Example:
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# refAPSES <- readFASTA("./data/refAPSES.mfa")
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# readFASTA(c("> This", "acdef", "ghi", > That", "k-l"))
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#
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if (length(FA) == 1) { FA <- readLines(FA) }
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validateFA(FA)
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FA <- FA[! grepl("^$", FA)] # drop all empty lines
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iHead <- grep("^>", FA) # find all headers
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myFA <- data.frame(head = FA[iHead],
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seq = character(length(iHead)))
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for (i in seq_along(iHead)) {
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first <- iHead[i] + 1 # first line of each sequence
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last <- ifelse(i < length(iHead), iHead[i + 1] - 1, length(FA)) # ...last
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myFA$seq[i] <- paste0(FA[first:last], collapse = "")
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}
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return(myFA)
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}
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# == 4.06 writeFASTA() =====================================================
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writeFASTA <- function(fa, fn = NULL, width = 60) {
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# Write the contents of dataframe "fa" as a FASTA formatted file.
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# Parameters:
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# fa dataframe
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# $head chr vector of FASTA headers,
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# $seq chr vector of sequences in one-letter code
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# fn chr filename for output; if NULL (default) the output is
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# returned instead
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# width int max number of sequence characters per line of output.
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# Value:
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# FASTA formatted character vector IF fn was NULL. invisible(NULL)
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# otherwise.
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out <- character()
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for (i in seq_along(fa$head)) {
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out <- c(out, fa$head[i]) # add header line
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from <- seq(1, nchar(fa$seq[i]), by = width) # starting indices of chunks
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to <- c((from - 1)[-1], nchar(fa$seq[i])) # ending indices of chunks
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out <- c(out, substring(fa$seq[i], from, to)) # add chunks to txt
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out <- c(out, "") # add empty line for better readability
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}
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out <- out[ - length(out)] # drop the last empty line
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if (length(fn) == 1) {
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writeLines(out, fn)
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return(invisible(NULL))
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} else {
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return(out)
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}
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}
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# == 4.07 pBar() ===========================================================
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pBar <- function(i, l, nCh = 50) {
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pBar <- function(i, l, nCh = 50) {
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# Draw a progress bar in the console
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# Draw a progress bar in the console
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# i: the current iteration
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# i: the current iteration
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}
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}
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# == 3.5 waitTimer() =======================================================
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# == 4.08 waitTimer() ======================================================
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waitTimer <- function(t, nIntervals = 50) {
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waitTimer <- function(t, nIntervals = 50) {
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# pause and wait for t seconds and display a progress bar as
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# pause and wait for t seconds and display a progress bar as
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# you are waiting
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# you are waiting
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@ -193,7 +362,7 @@ waitTimer <- function(t, nIntervals = 50) {
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}
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}
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# == 3.6 fetchMSAmotif() ===================================================
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# == 4.09 fetchMSAmotif() ==================================================
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fetchMSAmotif <- function(ali, mot) {
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fetchMSAmotif <- function(ali, mot) {
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# Retrieve a subset from ali that spans the sequence in mot.
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# Retrieve a subset from ali that spans the sequence in mot.
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# Biostrings package must be installed.
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# Biostrings package must be installed.
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}
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}
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# == 3.7 H() (Shannon entropy) =============================================
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# == 4.10 H() (Shannon entropy) ============================================
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H <- function(x, N) {
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H <- function(x, N) {
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# calculate the Shannon entropy of the vector x given N possible states
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# calculate the Shannon entropy of the vector x given N possible states
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# (in bits).
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# (in bits).
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}
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}
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# = 4 DATA ================================================================
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# == 4.1 REFspecies ========================================================
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# 10 species of fungi for reference analysis.
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# http://steipe.biochemistry.utoronto.ca/abc/index.php/Reference_species_for_fungi
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REFspecies <- c("Aspergillus nidulans",
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"Bipolaris oryzae",
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"Coprinopsis cinerea",
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"Cryptococcus neoformans",
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"Neurospora crassa",
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"Puccinia graminis",
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"Saccharomyces cerevisiae",
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"Schizosaccharomyces pombe",
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"Ustilago maydis",
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"Wallemia mellicola")
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# = 5 FUNCTIONS TO CUSTOMIZE ASSIGNMENTS ==================================
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# = 5 FUNCTIONS TO CUSTOMIZE ASSIGNMENTS ==================================
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# == 5.1 seal() ========================================================
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# == 5.01 seal() ===========================================================
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seal <- function(x.1L) { .Call(digest:::digest_impl,x.1L,3L,-1L,-0,-0,-0) }
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seal <- function(x.1L) { .Call(digest:::digest_impl,x.1L,3L,-1L,-0,-0,-0) }
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# == 5.1 getMYSPE() ========================================================
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# == 5.02 getMYSPE() =======================================================
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getMYSPE <- function(x) {
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getMYSPE <- function(x) {
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dat <- readRDS("./data/sDat.rds")
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dat <- readRDS("./data/sDat.rds")
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map <- readRDS("./data/MYSPEmap.rds")
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map <- readRDS("./data/MYSPEmap.rds")
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}
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}
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# == 5.2 selectPDBrep() ====================================================
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# == 5.03 selectPDBrep() ===================================================
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selectPDBrep <- function(n, forCredit = FALSE) {
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selectPDBrep <- function(n, forCredit = FALSE) {
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# Select n PDB IDs from a list of high-resolution, non-homologous, single
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# Select n PDB IDs from a list of high-resolution, non-homologous, single
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# domain, single chain structure files that represent a CATH topology
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# domain, single chain structure files that represent a CATH topology
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}
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}
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# == 5.2 selectChi2() ====================================================
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# == 5.04 selectChi2() =====================================================
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selectChi2 <- function() {
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selectChi2 <- function() {
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# Select one random Amino acid from those that have a Chi2 angle
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# Select one random Amino acid from those that have a Chi2 angle
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}
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}
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# == 5.2 selectENSP() ====================================================
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# == 5.05 selectENSP() =====================================================
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selectENSP <- function(x) {
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selectENSP <- function(x) {
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oldSeed <- .Random.seed
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oldSeed <- .Random.seed
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set.seed(myStudentNumber)
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set.seed(myStudentNumber)
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