From 6a312409c32a7e53e26ae9f80e417c59c7ded54b Mon Sep 17 00:00:00 2001
From: Taha Ahmed <taha@mkem150>
Date: Fri, 15 Apr 2011 11:53:23 +0200
Subject: [PATCH] Removed re-calc to evenly spaced shift from Raman2df().

The first test showed that such an approach would not work
(see comment in Raman2df()).
---
 Renishaw.R | 10 ++++------
 1 file changed, 4 insertions(+), 6 deletions(-)

diff --git a/Renishaw.R b/Renishaw.R
index 555f545..a9af43b 100644
--- a/Renishaw.R
+++ b/Renishaw.R
@@ -36,12 +36,10 @@ Raman2df <- function(datafilename) {
    ff <- ff[order(ff$shift), ]
    # And fix the row.names
    row.names(ff) <- seq(1, dim(ff)[1])
-   # Re-calculate the spectrum with evenly spaced points
-   # (so that the peak-finding algorithms of diffractometry package may be used)
-   ff$cshift <- approx(x = ff$shift, y = ff$counts, 
-      method = "linear", n = length(ff$shift))$x
-   ff$ccounts <- approx(x = ff$shift, y = ff$counts, 
-      method = "linear", n = length(ff$shift))$y 
+   # Do not re-calculate the spectrum with evenly spaced points here!
+   # You must first remove cosmic peaks, and as long as that is done
+   # manually, re-calculation to evenly spaced shifts must also be
+   # done manually.
    ##
    return(ff)
 }