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1 #glgfilemarker.R makes GLG file and map files
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2
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3 #!/usr/bin/env Rscript
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4 args = commandArgs(trailingOnly=TRUE)
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5
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6 if(length(args) < 1){
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7 stop("USE: Rscript glgfilemaker.R <receptor_name> <session_dir>")
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8 }
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9
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10 #Arguments definition
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11 receptor_name <- args[1]
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12 session_dir <- args[2]
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13
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14 #Running AutiGrid4
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15 ##autogrid4 -p <file>.gpf -l <file>.glg &
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16
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17
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18 recopy <- paste( basename(args[1]),".pdbqt" ,sep="")
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19 command <- paste("cp ", args[1], " ", recopy, sep="")
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20 #print(paste("ESTOY IMPRIMIENDO ", command))
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21 system(command)
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22
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23 #print(recopy)
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24
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25 receptor_name_gpf <- paste( basename(args[1]), ".gpf", sep="")
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26 receptor_name_glg <- paste( basename(args[1]), ".glg", sep="")
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27 #print(receptor_name_gpf)
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28 elemento_concetenar <- paste( "autogrid4 -p", sep = " ")
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29 elemento_concetenar <- paste(elemento_concetenar, receptor_name_gpf, sep = " ")
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30 elemento_concetenar <- paste(elemento_concetenar, "-l ", receptor_name_glg, sep = " ")
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31
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32 #print(elemento_concetenar)
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33
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34
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35 system(elemento_concetenar)
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