diff PLIDflow/scripts/glgfilemaker.R @ 2:afd5b5ffc38f draft

Uploaded
author bitlab
date Tue, 14 Jan 2020 07:52:48 -0500
parents 6fcfa4756040
children
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/PLIDflow/scripts/glgfilemaker.R	Tue Jan 14 07:52:48 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)