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1 #!/usr/bin/env Rscript # siempre va comentado, la consola lo interpreta asi.
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2 args = commandArgs(trailingOnly=TRUE) # siempre es asi, no cambia.
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3
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4 if(length(args) < 10){
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5 # stop("USE: Rscript.exe vinafilemarkerclusters.R <receptor_PDBQT> <ligand_PDBQT> <out_PDBQT> <log_file> <coo_x > <coo_y> <coo_z> <eboxsizedata> <galaxy_output> <v>")
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6 stop("USE: Rscript vinafilemarkerclusters.R <receptor_PDBQT> <ligand_PDBQT> <out_PDBQT> <log_file> <coo_x > <coo_y> <coo_z> <eboxsizedata> <v> <session_dir>")
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7 }
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8
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9
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10 receptor_PDBQT <- args[1]
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11 ligand_PDBQT <- args[2]
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12 out_PDBQT <- args[3]
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13 log_file <- args[4]
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14 eboxsizedata <- args[8]
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15 v <- args[9]
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16 session_dir <- args[10]
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17
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18 setwd(session_dir)
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19
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20 receptor_data <- paste("receptor =", args[1], sep = " ")
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21 ligando_data <- paste("ligand =" , args[2], sep = " ")
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22 out_data <- paste("out =" , args[3], sep = " ")
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23 log_file <- paste("log =", args[4], sep = " ")
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24 center_x_data <- paste("center_x =", args[5], sep =" ")
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25 center_y_data <- paste("center_y =", args[6], sep =" ")
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26 center_z_data <- paste("center_z =", args[7], sep =" ")
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27 aux <- as.numeric(scan(args[8], what="character", quiet=TRUE), quiet=TRUE)
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28 size_x_data <- paste("size_x =", aux, sep = " ")
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29 size_y_data <- paste("size_y =", aux, sep = " ")
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30 size_z_data <- paste("size_z =", aux, sep = " ")
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31
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32 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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33
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34 datos <- c()
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35 for(i in 1:length(campos)){
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36 datos <-paste(c(datos, campos[i], sep="\n"))
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37 }
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38
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39 write(datos, file=paste(v, "_vinaconfig", sep = ""), append=FALSE)
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40
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