diff --git a/mix.R b/mix.R index 6c2ccc633f2435cecc8c338f93a816681efbc891..8649b49d10dc9a60293cb2bd899473e5819f6788 100644 --- a/mix.R +++ b/mix.R @@ -46,10 +46,9 @@ rmbmix.gen_comp_list<-function(src_fn,dest_fn) { ## fn_cmpd_list is the compound list. Argument wd is the scratch dir ## to hold generated ini files and the like. Arguments mode and ## readMethod are the same as in msmsRead. -rmbmix.single<-function(fn_data,sett_alist,fn_cmpd_list,wd,mode,readMethod="mzR") { +rmbmix.single<-function(fn_data,sett_alist,fn_cmpd_list,wd,mode,readMethod="mzR",archdir="archive") { require(RMassBank) - ## Generate settings file and load. sfn<-file.path(wd,paste(fn_data,".ini",sep='')) rmbmix.mk_sett_file(sett_alist,sfn) @@ -67,8 +66,10 @@ rmbmix.single<-function(fn_data,sett_alist,fn_cmpd_list,wd,mode,readMethod="mzR" ## Make empty workspace. w <- newMsmsWorkspace() - #w <-msmsRead(w,filetable=fn_table,readMethod="mzR",mode=mode) ## Run the workflow. message(paste("Reading in file:",fn_data)) w <-msmsRead(w,filetable=fn_table,readMethod="mzR",mode=mode) + if (!dir.exists(archdir)) dir.create(archdir) + fn_arch<-file.path(archdir,paste(fn_data,".archive",sep='')) + msmsWorkflow(w, mode=mode, steps=c(2:8),archivename=fn_arch) }