Initial commit

fitlor.py

@@ -0,0 +1,72 @@
+#!/usr/bin/python
+import sys
+from math import sin, cos, radians
+from subprocess import call
+from collections import Mapping
+from tempfile import NamedTemporaryFile
+
+output_format = '{n:6d}{h:4d}{k:4d}{l:4d}'\
+    '{i1:10.2f}{sigi1:10.2f}'\
+    '{th1:8.2f}{p1:8.2f}{chi:8.2f}{phi:8.2f}'
+
+if len(sys.argv) > 0 and sys.argv[0] == '-fit':
+    call_fit = True
+    sys.argv.pop(0)
+else:
+    call_fit = False
+    
+if len(sys.argv) > 0:
+    datfile = sys.argv[0]
+    sys.argv.pop(0)
+else:
+    datfile = 'fitlor_data.txt'
+
+if len(sys.argv) > 0:
+    outfile = sys.argv[0]
+    sys.argv.pop(0)
+else:
+    outfile = 'fitlor_out.txt'
+
+if call_fit:
+    with NamedTemporaryFile('w') as cmdfil:
+        cmdfil.write('k h,k,l,i1,p1,intexp,two_theta,chi,phi\n')
+        cmdfil.write('open %s\n' % outfile)
+        call(('fit', '-F', cmdfil.name))
+    
+tilt_geometry = False
+lorentz_correction = True
+
+class Row(object):
+    def __init__(self, keys, values):
+        if keys is None:
+            raise ValueError('no keys')
+        for k,v in zip(keys, values):
+            v = float(v)
+            if v == int(v):
+                v = int(v)
+            setattr(self, k.lower(), v)
+
+keys = None
+rows = []
+with open(datfile) as inp:
+    for line in inp:
+        values = line.split()
+        try:
+            row = Row(keys, values)
+        except ValueError:
+            keys = values
+            continue
+        rows.append(row)
+        row.n = len(rows)
+        row.th1=row.two_theta * 0.2
+        if lorentz_correction:
+            lor_cor = sin(abs(radians(row.two_theta)))
+            if tilt_geometry:
+                lor_cor *= cos(radians(row.chi))
+        row.intcor = row.i1 * lor_cor
+        row.sigcor = row.sigi1 * lor_cor
+    
+with open(outfile, 'w') as out:
+    for row in rows:
+        out.write(output_format.format(row.__dict__) + '\n')
+