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comparison PLIDflow/scripts/glgfilemaker.R @ 6:795e11fac81b draft default tip

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Included new tools for standardization
author bitlab
date Wed, 22 Apr 2020 06:12:00 -0400
parents 6fcfa4756040
children
comparison
equal deleted inserted replaced
5:97f12f7cc852 6:795e11fac81b
1 #glgfilemarker.R makes GLG file and map files
2
3 #!/usr/bin/env Rscript
4 args = commandArgs(trailingOnly=TRUE)
5
6 if(length(args) < 1){
7 stop("USE: Rscript glgfilemaker.R <receptor_name> <session_dir>")
8 }
9
10 #Arguments definition
11 receptor_name <- args[1]
12 session_dir <- args[2]
13
14 #Running AutiGrid4
15 ##autogrid4 -p <file>.gpf -l <file>.glg &
16
17
18 recopy <- paste( basename(args[1]),".pdbqt" ,sep="")
19 command <- paste("cp ", args[1], " ", recopy, sep="")
20 #print(paste("ESTOY IMPRIMIENDO ", command))
21 system(command)
22
23 #print(recopy)
24
25 receptor_name_gpf <- paste( basename(args[1]), ".gpf", sep="")
26 receptor_name_glg <- paste( basename(args[1]), ".glg", sep="")
27 #print(receptor_name_gpf)
28 elemento_concetenar <- paste( "autogrid4 -p", sep = " ")
29 elemento_concetenar <- paste(elemento_concetenar, receptor_name_gpf, sep = " ")
30 elemento_concetenar <- paste(elemento_concetenar, "-l ", receptor_name_glg, sep = " ")
31
32 #print(elemento_concetenar)
33
34
35 system(elemento_concetenar)