Add scanner_split to optimisation

Adds scanner split to optimisation which allows it to run each process of the scan on its own cpu, instead of splitting each run into many calculating cpus.

Author: Lomholy

tools/Python/mcrun/optimisation.py

@@ -3,6 +3,8 @@
 from datetime import datetime
 from decimal import Decimal
 from os.path import join 
+from multiprocessing import Pool
+import copy
 
 try:
   from scipy.optimize import minimize
@@ -218,9 +220,33 @@ def from_range(N, intervals):
 class InvalidInterval(McRunException):
     pass
 
+def _simulate_point(args):
+    i, point, intervals, mcstas_config, mcstas_dir = args
+
+    from shutil import copyfile
+    from os.path import join
+
+    # Make a new instance of McStas and configure it
+    mcstas = copy.deepcopy(mcstas_config)  # You need to define a way to deepcopy or clone your mcstas object
+    par_values = []
+
+    for key in intervals:
+        mcstas.set_parameter(key, point[key])
+        par_values.append(point[key])
+
+    current_dir = f'{mcstas_dir}/{i}'
+    mcstas.run(pipe=False, extra_opts={'dir': current_dir})
+    detectors = mcsimdetectors(current_dir)
+
+    result = {
+        'index': i,
+        'params': par_values,
+        'detectors': detectors
+    }
+    return result
 
 class Scanner:
-    """ Perform a series of simulation steps along a given set of points """
+    """ Perform a series of simulation steps along a given set of points"""
     def __init__(self, mcstas, intervals):
         self.mcstas = mcstas
         self.intervals = intervals
@@ -244,6 +270,7 @@ def run(self):
         mcstas_dir = self.mcstas.options.dir
         if mcstas_dir == '':
             mcstas_dir = '.'
+            
 
         with open(self.outfile, 'w') as outfile:
             for i, point in enumerate(self.points):
@@ -278,6 +305,67 @@ def run(self):
                     outfile.flush()
 
 
+class Scanner_split:
+    """ Perform a series of simulation steps along a given set of points,
+        Where each simulation is controlled by its own thread. """
+    def __init__(self, mcstas, intervals, nb_cpu):
+        self.mcstas = mcstas
+        self.intervals = intervals
+        self.points = None
+        self.nb_cpu = nb_cpu
+        self.outfile = mcstas.options.optimise_file
+        self.simfile = join(mcstas.options.dir, 'mccode.sim')
+
+    def set_points(self, points):
+        self.points = points
+
+    def set_outfile(self, path):
+        self.outfile = path
+
+    def run(self):
+        LOG.info('Running Scanner split, result file is "%s"' % self.outfile)
+
+        if len(self.intervals) == 0:
+            raise InvalidInterval('No interval range specified')
+
+        mcstas_dir = self.mcstas.options.dir or '.'
+
+        # Prepare data to pass into processes
+        args_list = [
+            (i, point, self.intervals, self.mcstas, mcstas_dir)
+            for i, point in enumerate(self.points)
+        ]
+
+        with Pool(processes=self.nb_cpu) as pool:
+            results = pool.map(_simulate_point, args_list)
+
+        # Sort results to preserve order
+        results.sort(key=lambda r: r['index'])
+
+        with open(self.outfile, 'w') as outfile:
+            wrote_headers = False
+            for result in results:
+                if result['detectors'] is None:
+                    continue
+
+                if not wrote_headers:
+                    names = [d.name for d in result['detectors']]
+                    outfile.write(build_header(self.mcstas.options, self.intervals.keys(), self.intervals, names))
+                    with open(self.simfile, 'w') as simfile:
+                        simfile.write(build_mccodesim_header(
+                            self.mcstas.options,
+                            self.intervals,
+                            names,
+                            version=self.mcstas.version
+                        ))
+                    wrote_headers = True
+
+                values = ['%s %s' % (d.intensity, d.error) for d in result['detectors']]
+                line = '%s %s\n' % (' '.join(map(str, result['params'])), ' '.join(values))
+                outfile.write(line)
+                outfile.flush()
+
+
 class Optimizer:
     """ Optimize monitors by varying the parameters within interval """