Mercurial > repos > bitlab > plidflow
comparison PLIDflow/scripts/glgfilemaker.R @ 0:6fcfa4756040 draft
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| author | bitlab |
|---|---|
| date | Tue, 14 Jan 2020 06:09:42 -0500 |
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| -1:000000000000 | 0:6fcfa4756040 |
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| 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) |