Allow for multiple canonical calculations to be averaged.

Add flag to specify when we want to separate out different simulations
which have either been output to the same output file or to different
output files.

Useful for twist averaging for example.

Author: fdmalone

tools/dmqmc/analyse_canonical.py

@@ -5,13 +5,43 @@
 import pkgutil
 import sys
 import warnings
+import argparse
 
 if not pkgutil.find_loader('pyhande'):
     _script_dir = os.path.dirname(os.path.abspath(__file__))
     sys.path.append(os.path.join(_script_dir, '../pyhande'))
 import pyhande
 
-def main(filename):
+
+def parse_args(args):
+    '''Parse command-line arguments.
+
+Parameters
+----------
+args : list of strings
+    command-line arguments.
+
+Returns
+-------
+options : :class:`ArgumentParser`
+    Options read in from command line.
+'''
+    parser = argparse.ArgumentParser(usage=__doc__)
+    parser.add_argument('-s', '--sim', action='store_true', default=False,
+                        dest='multi_sim', help='Do not average over multiple '
+                        'simulations in the same or from multiple data files.')
+    parser.add_argument('filename', nargs='+', help='HANDE output.')
+
+    options = parser.parse_args(args)
+
+    if not options.filename:
+        parser.print_help()
+        sys.exit(1)
+
+    return options
+
+
+def main(args):
     ''' Analyse the output from a canonical estimates calculation.
 
 Parameters
@@ -20,19 +50,17 @@ def main(filename):
     files to be analysed.
 '''
 
-    if len(filename) < 1:
-        print("Usage: ./analyse_canonical.py files")
-        sys.exit()
+    args = parse_args(args)
 
-    hande_out = pyhande.extract.extract_data_sets(filename)
+    hande_out = pyhande.extract.extract_data_sets(args.filename)
 
     (metadata, data) = ([], [])
     for (md, df) in hande_out:
         # Handle old output with incorrect title...
         if md['calc_type'] == 'Canonical energy' or md['calc_type'] == 'RNG':
             metadata.append(md)
             data.append(df)
-    if data:
+    if data and not args.multi_sim:
         data = pd.concat(data)
 
     # Sanity check: are all the calculations from the same calculation?
@@ -43,7 +71,11 @@ def main(filename):
             if 'beta' in md and md['beta'] != beta:
                 warnings.warn('Beta values in input files not consistent.')
 
-    results = pyhande.canonical.estimates(metadata[0], data)
+    if args.multi_sim:
+        results = pd.concat([pyhande.canonical.estimates(m, d) for (m, d)
+                             in zip(metadata, data)])
+    else:
+        results = pyhande.canonical.estimates(metadata[0], data)
 
     try:
         float_fmt = '{0:-#.8e}'.format