Mercurial > repos > bitlab > plidflow
diff PLIDflow/scripts/glgfilemaker.R @ 0:6fcfa4756040 draft
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author | bitlab |
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date | Tue, 14 Jan 2020 06:09:42 -0500 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/PLIDflow/scripts/glgfilemaker.R Tue Jan 14 06:09:42 2020 -0500 @@ -0,0 +1,35 @@ +#glgfilemarker.R makes GLG file and map files + +#!/usr/bin/env Rscript +args = commandArgs(trailingOnly=TRUE) + +if(length(args) < 1){ + stop("USE: Rscript glgfilemaker.R <receptor_name> <session_dir>") +} + +#Arguments definition +receptor_name <- args[1] +session_dir <- args[2] + +#Running AutiGrid4 +##autogrid4 -p <file>.gpf -l <file>.glg & + + +recopy <- paste( basename(args[1]),".pdbqt" ,sep="") +command <- paste("cp ", args[1], " ", recopy, sep="") +#print(paste("ESTOY IMPRIMIENDO ", command)) +system(command) + +#print(recopy) + +receptor_name_gpf <- paste( basename(args[1]), ".gpf", sep="") +receptor_name_glg <- paste( basename(args[1]), ".glg", sep="") +#print(receptor_name_gpf) +elemento_concetenar <- paste( "autogrid4 -p", sep = " ") +elemento_concetenar <- paste(elemento_concetenar, receptor_name_gpf, sep = " ") +elemento_concetenar <- paste(elemento_concetenar, "-l ", receptor_name_glg, sep = " ") + +#print(elemento_concetenar) + + +system(elemento_concetenar)