From bd3ca65827bb6084c0e9bcffa58ad550c8925b1c Mon Sep 17 00:00:00 2001
From: halvorhv <h.h.hval@kjemi.uio.no>
Date: Fri, 10 Sep 2021 15:38:27 +0200
Subject: [PATCH] rasmus' splitting fuction

---
 beamtime/xanes/calib.py | 79 +++++++++++++++++++++++++++++++++++++++++
 1 file changed, 79 insertions(+)

diff --git a/beamtime/xanes/calib.py b/beamtime/xanes/calib.py
index e69de29..c1aeb5b 100644
--- a/beamtime/xanes/calib.py
+++ b/beamtime/xanes/calib.py
@@ -0,0 +1,79 @@
+import pandas as pd
+import numpy as np
+import os
+
+def split_xanes_scan(filename, destination=None):
+
+    with open(filename, 'r') as f:
+        lines = f.readlines()
+        
+    datas = []
+    data = []
+    headers = []
+    header = ''
+    start = False
+    
+    for line in lines:
+        if line[0:2] == "#L":
+            start = True
+            header = line[2:].split()
+            continue
+            
+        elif line[0:2] == "#C":
+            start = False
+            
+            if data:
+                datas.append(data)
+                data = []
+                
+            if header:
+                headers.append(header)
+                header = ''
+                
+                
+
+        if start == False:
+            continue
+            
+        else:
+            data.append(line.split())
+            
+            
+            
+            
+    edges = {'Mn': [6.0, 6.1, 6.2, 6.3, 6.4, 6.5], 'Fe': [6.8, 6.9, 7.0, 7.1, 7.2], 'Co': [7.6, 7.7, 7.8, 7.9], 'Ni': [8.1, 8.2, 8.3, 8.4, 8.5]}
+    edge_count = {'Mn': 0, 'Fe': 0, 'Co': 0, 'Ni': 0}
+    
+
+    for ind, data in enumerate(datas):
+        df = pd.DataFrame(data)
+        df.columns = headers[ind]
+
+        edge_start = np.round((float(df["ZapEnergy"].min())), 1)
+
+        for edge, energies in edges.items():
+            if edge_start in energies:
+                edge_actual = edge
+                edge_count[edge] += 1
+
+        
+        
+        filename = filename.split('/')[-1]
+        count = str(edge_count[edge_actual]).zfill(4)
+
+        
+        # Save 
+        if destination:
+            cwd = os.getcwd()
+
+            if not os.path.isdir(destination):
+                os.mkdir(destination)
+                
+            os.chdir(destination)
+
+            df.to_csv('{}_{}_{}.dat'.format(filename.split('.')[0], edge_actual, count))
+
+            os.chdir(cwd)
+
+        else:
+            df.to_csv('{}_{}_{}.dat'.format(filename.split('.')[0], edge_actual, count))
\ No newline at end of file