Merge branch 'mccode-dev:main' into main

Author: willend

tools/Python/mcrun/mcrun.py

@@ -604,6 +604,9 @@ def main():
 
     # Parameters for linear scanning present
     if interval_points and (options.scan_split is None):
+        # In case of list, update with number of list points
+        if options.list:
+            options.numpoints=len(pointlist[0])
         scanner = Scanner(mcstas, intervals)
         scanner.set_points(interval_points)
         if (not options.dir == ''):

tools/Python/mcrun/optimisation.py

@@ -29,6 +29,7 @@ def build_header(options, params, intervals, detectors):
 # ylabel: 'Intensity'
 # xvars: %(xvars)s
 # yvars: %(yvars)s
+# list: %(xvals)s
 # xlimits: %(xmin)s %(xmax)s
 # filename: %(filename)s
 # variables: %(variables)s
@@ -41,8 +42,12 @@ def build_header(options, params, intervals, detectors):
     hdrparams = {key.lstrip('-') for key in params}
     xvars = ', '.join(hdrparams)
     lst = intervals[list(params)[0]]
-    xmin = min(lst)
-    xmax = max(lst)
+    if options.list:
+        xmin=1
+        xmax=len(lst)
+    else:
+        xmin = min(lst)
+        xmax = max(lst)
     # Get Numpoints from length of -L list
     N = len(lst)
     # ... or using options.numponts if in fact a normal scan
@@ -77,6 +82,8 @@ def build_header(options, params, intervals, detectors):
         'xvars': xvars,
         'yvars': ' '.join('(%s_I,%s_ERR)' % (d, d) for d in detectors),
 
+        'xvals': str(lst),
+
         'xmin': xmin,
         'xmax': xmax,
 
@@ -314,7 +321,18 @@ def run(self):
                         LOG.info("Wrote headers")
                     LOG.info(f"Write step detectors line into {self.outfile}")
                     values = ['%s %s' % (d.intensity, d.error) for d in detectors]
-                    line = '%s %s\n' % (' '.join(map(str, par_values)), ' '.join(values))
+
+                    # Normal equidistant scan
+                    if not self.mcstas.options.list:
+                        line = '%s %s\n' % (' '.join(map(str, par_values)), ' '.join(values))
+                    else:
+                        try:
+                            # Check if parameters are numeric/float
+                            par_floats = [float(x) for x in par_values]
+                            line = '%s %s\n' % (' '.join(map(str, par_floats)), ' '.join(values))
+                        except:
+                            # otherwise use simple 'index' (may be scanning e.g. a filename)
+                            line = '%s %s\n' % (str(i), ' '.join(values))
                     outfile.write(line)
                     outfile.flush()