From 685a6832b12f5c4ae4654e1383421ff355d5db50 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Todor=20Kondi=C4=87?= <todor.kondic@uni.lu>
Date: Fri, 17 May 2019 12:17:27 +0200
Subject: [PATCH] Reorder generation of settings and file table
* mix.R
** rmbmix.single
Settings have to be generated first, then the compound list and
finally the file list.
---
mix.R | 10 +++++-----
1 file changed, 5 insertions(+), 5 deletions(-)
diff --git a/mix.R b/mix.R
index 458108d..6b0e228 100644
--- a/mix.R
+++ b/mix.R
@@ -48,17 +48,17 @@ rmbmix.single<-function(fn_data,sett_alist,fn_cmpd_list,wd) {
require(RMassBank)
-
+ ## Generate settings file and load.
+ sfn<-file.path(wd,paste(fn_data,".ini",sep=''))
+ rmbmix.mk_sett_file(sett_alist,sfn)
+ loadRmbSettings(sfn)
## Generate file table.
df_table<-data.frame(Files=rep(fn_data,n_cmpd),ID=1:n_cmpd)
fn_table<-file.path(wd,paste("fn-table.",fn_data,".csv",sep=''))
write.csv(x=df_table,file=fn_table,row.names=F)
- ## Generate settings file and load.
- sfn<-file.path(wd,paste(fn_data,".ini",sep=''))
- rmbmix.mk_sett_file(sett_alist,sfn)
- loadRmbSettings(sfn)
+
## Make empty workspace.
--
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