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@ -19,7 +19,7 @@ library("parallel") |
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# Configurations ############################################################# |
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# Configurations ############################################################# |
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# file to read from |
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# absolute path of the file that contains data. |
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input.filename <- "" |
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input.filename <- "" |
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# separator to use (\t for tabs, "," for CSV) |
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# separator to use (\t for tabs, "," for CSV) |
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input.sep <- "," |
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input.sep <- "," |
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@ -27,23 +27,23 @@ input.sep <- "," |
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# All isotopes to check for in search |
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# All isotopes to check for in search |
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check_isos <- c("37Cl", "81Br") |
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check_isos <- c("37Cl", "81Br") |
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# Minimum size of a cluster (clusters smaller than this size will not |
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# be accepted) |
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# Minimum size of a cluster (clusters smaller than this size will be filtered out) |
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min_cluster_size <- 2 |
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min_cluster_size <- 2 |
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# Number of cores to be used in pattern.search evaluation |
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# Number of cores to be used in pattern.search evaluation |
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# (will be adjusted if it exceeds the true number of cores) |
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# (this value will be adjusted if it exceeds the true number of cores) |
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use_cores <- 6 |
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use_cores <- 6 |
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# Table name configuration |
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# Configuration of column names |
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# Column name for m/z values |
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# Column name for m/z values |
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columns.mz <- "mz" |
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columns.mz <- "mz" |
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# Column name for time in gc |
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# Column name for time in gas chromatography |
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columns.time <- "time" |
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columns.time <- "time" |
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# Column name for intensities |
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# Column name for intensities |
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columns.intensity <- "Intensity" |
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columns.intensity <- "Intensity" |
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# Column name for fragment numbers (only numbers accepted) |
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# Column name for fragment numbers (numerical values) |
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columns.spectra <- "Spectra_Number" |
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columns.spectra <- "Spectra_Number" |
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# output options |
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# output options |
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@ -51,10 +51,13 @@ columns.spectra <- "Spectra_Number" |
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# Number of highest intensities to display in output |
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# Number of highest intensities to display in output |
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output.intensities <- 5 |
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output.intensities <- 5 |
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# Verbose output (dumping all output into a file) |
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verbose.enable <- FALSE |
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# Enable Verbose output (dumping all output into a file) |
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verbose.enable <- TRUE |
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# output directory for dumping all files |
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# output directory must already exist. |
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# output directory must already exist. |
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verbose.outputdir <- "" |
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verbose.outputdir <- |
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"/home/junikim/programming/patternmatch/data/results" |
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# Variables/Functions ######################################################## |
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# Variables/Functions ######################################################## |
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@ -167,7 +170,7 @@ derive.intensity <- function(result) { |
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} |
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} |
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derive.average <- function(result) { |
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derive.average <- function(result) { |
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ptrn <- result$Patterns[, 2] |
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ptrn <- result$Patterns[, 3] |
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return(mean(ptrn)) |
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return(mean(ptrn)) |
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} |
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} |
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@ -189,7 +192,7 @@ verbose.dump <- function(result) { |
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paste(derive.fragment(result), ".txt", |
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paste(derive.fragment(result), ".txt", |
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sep = "")) |
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sep = "")) |
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sink(path) |
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sink(path) |
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dput(result) |
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write.table(result$Patterns, sep = "\t") |
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sink() |
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sink() |
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} |
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} |
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