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1
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2 #!/usr/bin/env Rscript # siempre va comentado, la consola lo interpreta asi.
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3 args = commandArgs(trailingOnly=TRUE) # siempre es asi, no cambia.
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4
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5 if(length(args) < 9){
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6 stop("USE: Rscript.exe walker.R <receptor_PDBQT> <ligand_PDBQT> <out_PDBQT> <log_file> <coo_x > <coo_y> <coo_z> <eboxsizedata> <galaxy_output>")
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7 }
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8
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9 receptor_PDBQT <- args[1]
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10 ligand_PDBQT <- args[2]
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11 out_PDBQT <- args[3]
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12 log_file <- args[4]
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13 coo_x <- args[5]
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14 coo_y <- args[6]
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15 coo_z <- args[7]
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16 eboxsizedata <- args[8]
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17
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18 receptor_data <- paste("receptor =", args[1], sep = " ")
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19 ligando_data <- paste("ligand =" , args[2], sep = " ")
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20 out_data <- paste("out =" , args[3], sep = " ")
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21 log_file <- paste("log =", args[4], sep = " ")
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22 center_x_data <- paste("center_x =", args[5], sep = " ")
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23 center_y_data <- paste("center_y =", args[6], sep = " ")
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24 center_z_data <- paste("center_z =", args[7], sep = " ")
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25 aux <- as.numeric(scan(args[8], what="character", quiet=TRUE), quiet = TRUE)
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26 size_x_data <- paste("size_x =", aux, sep = " ")
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27 size_y_data <- paste("size_y =", aux, sep = " ")
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28 size_z_data <- paste("size_z =", aux, sep = " ")
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29
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30 campos <- c(receptor_data,ligando_data, out_data, log_file, center_x_data, center_y_data, center_z_data, size_x_data, size_y_data, size_z_data)
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31
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32 datos <- c()
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33 for(i in 1:length(campos)){
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34 datos <-paste(c(datos, campos[i], sep="\n"))
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35 }
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36
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37 write(datos, file=args[9], append=FALSE)
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38
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