From 5cad920964e1a9eea65802e05d7f3e42150459d3 Mon Sep 17 00:00:00 2001
From: aandi <andreas@kempe.biz>
Date: Tue, 13 Oct 2015 21:39:47 +0200
Subject: [PATCH] add support for xyz files with scientific notation

---
 calculate_rmsd | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/calculate_rmsd b/calculate_rmsd
index 1c6a6eb..12b6323 100755
--- a/calculate_rmsd
+++ b/calculate_rmsd
@@ -178,7 +178,7 @@ def get_coordinates(filename, ignore_hydrogens=False):
             break
 
         atom = re.findall(r'[a-zA-Z]+', line)[0]
-        numbers = re.findall(r'[-]?\d+\.\d*', line)
+        numbers = re.findall(r'[-]?\d+\.\d*(?:[Ee][-\+]\d+)?', line)
         numbers = [float(number) for number in numbers]
 
         # ignore hydrogens