Merge pull request #83 from PaNOSC-ViNYL/include_meta

Write component parameters

mcstasscript/_version.py

@@ -1 +1 @@
-__version__ = "0.0.68"
+__version__ = "0.0.70"

mcstasscript/data/data.py

@@ -1,6 +1,7 @@
 import matplotlib.pyplot
 import numpy as np
 import copy
+import re
 
 
 class McStasMetaData:
@@ -967,3 +968,62 @@ def __str__(self):
 
     def __repr__(self):
         return "\n" + self.__str__()
+
+def parse_coordinates(line, keyword):
+    # Extract the coordinates from the line
+    match = re.search(r'\(([^)]+)\)', line)
+    if match:
+        coords = match.group(1).split(',')
+        coords = [float(coord.strip()) for coord in coords]
+        return {f'{keyword}_x': coords[0], f'{keyword}_y': coords[1], f'{keyword}_z': coords[2]}
+    return {}
+
+class ComponentData:
+    def __init__(self, file_path):
+        self.file_path = file_path
+        self.data = None
+
+    def read(self):
+
+        components = {}
+
+        current_component = None
+
+        with open(self.file_path, 'r') as file:
+            for line in file:
+                line = line.strip()
+                if line.startswith('COMPONENT'):
+                    match = re.match(r'COMPONENT (\S+) = (\S+)', line)
+                    if match:
+                        component_name = match.group(1)
+                        component_type = match.group(2)
+                        current_component = {'component': component_type}
+                        components[component_name] = current_component
+                        current_component["parameters"] = {}
+                elif '=' in line:
+                    if current_component is not None:
+                        key, value = line.split('=',1)
+                        try:
+                            value = float(value)
+                        except:
+                            pass
+                        current_component["parameters"][key] = value
+                elif line.startswith('AT'):
+                    if current_component is not None:
+                        current_component.update(parse_coordinates(line, 'AT'))
+                        if line.endswith('ABSOLUTE'):
+                            current_component['AT_relative'] = "ABSOLUTE"
+                        else:
+                            current_component['AT_relative'] = line.split('RELATIVE')[1].strip()
+                elif line.startswith('ROTATED'):
+                    if current_component is not None:
+                        current_component.update(parse_coordinates(line, 'ROTATED'))
+                        if line.endswith('ABSOLUTE'):
+                            current_component['ROTATED_relative'] = "ABSOLUTE"
+                        else:
+                            current_component['ROTATED_relative'] = line.split('RELATIVE')[1].strip()
+
+        self.data = components
+
+        return components
+

mcstasscript/helper/mcstas_objects.py

@@ -490,7 +490,7 @@ def __init__(self, instance_name, component_name, AT=None,
                  AT_RELATIVE=None, ROTATED=None, ROTATED_RELATIVE=None,
                  RELATIVE=None, WHEN=None, EXTEND=None, GROUP=None,
                  JUMP=None, SPLIT=None, comment=None, c_code_before=None,
-                 c_code_after=None):
+                 c_code_after=None, save_parameters=False):
         """
         Initializes McStas component with specified name and component
 
@@ -564,6 +564,7 @@ def __init__(self, instance_name, component_name, AT=None,
         self.c_code_before = ""
         self.c_code_after = ""
         self.search_statement_list = SearchStatementList()
+        self.save_parameters = save_parameters
 
         # references to component names
         self.AT_reference = None
@@ -589,7 +590,8 @@ def __init__(self, instance_name, component_name, AT=None,
     def set_keyword_input(self, AT=None, AT_RELATIVE=None, ROTATED=None,
                           ROTATED_RELATIVE=None, RELATIVE=None, WHEN=None,
                           EXTEND=None, GROUP=None, JUMP=None, SPLIT=None,
-                          comment=None, c_code_before=None, c_code_after=None):
+                          comment=None, c_code_before=None, c_code_after=None,
+                          save_parameters=None):
         # Allow addition of attributes in init
         self._unfreeze()
 
@@ -966,6 +968,12 @@ def set_c_code_after(self, string):
                                + "given " + str(type(string)))
         self.c_code_after = string
 
+    def set_save_parameters(self, value):
+        if value:
+            self.save_parameters = True
+        else:
+            self.save_parameters = False
+
     def add_search(self, statement, SHELL=False):
         """
         Adds a search statement to the component
@@ -1010,6 +1018,8 @@ def write_component(self, fo):
         # Could use character limit on lines instead
         parameters_written = 0  # internal parameter
 
+        save_parameter_string = ""
+
         if len(self.c_code_before) > 0:
             explanation = "From component named " + self.name
             fo.write("%s // %s\n" % (str(self.c_code_before), explanation))
@@ -1078,10 +1088,14 @@ def write_component(self, fo):
 
         fo.write(" %s\n" % self.AT_relative)
 
+        if self.save_parameters:
+            save_parameter_string += " %s\n" % self.AT_relative
+
         if self.ROTATED_specified:
             fo.write("ROTATED (%s,%s,%s)" % (str(self.ROTATED_data[0]),
                                              str(self.ROTATED_data[1]),
                                              str(self.ROTATED_data[2])))
+
             fo.write(" %s\n" % self.ROTATED_relative)
 
         if not self.GROUP == "":
@@ -1104,6 +1118,59 @@ def write_component(self, fo):
         # Leave a new line between components for readability
         fo.write("\n")
 
+    def make_write_string(self):
+        string = ""
+
+        string += f'fprintf(file, "COMPONENT {self.name} = {self.component_name}\\n");\n'
+
+        component_parameters = {}
+        for key in self.parameter_names:
+            val = getattr(self, key)
+            if val is None:
+                if self.parameter_defaults[key] is None:
+                    raise NameError("Required parameter named "
+                                    + key
+                                    + " in component named "
+                                    + self.name
+                                    + " not set.")
+                else:
+                    continue
+            elif isinstance(val, (Parameter, DeclareVariable)):
+                # Extract the parameter name
+                val = val.name
+
+            component_parameters[key] = val
+
+        for key, val in component_parameters.items():
+            par_type = self.parameter_types[key] # from component reader
+
+            cast = ""
+            if par_type == "" or par_type == "double":
+                type_string = "%lf"
+                cast = "(double)"
+            elif par_type == "int":
+                type_string = "%d"
+                cast = "(int)"
+            elif par_type == "string":
+                type_string = "%s"
+            else:
+                raise ValueError("Unknown parameter type: " + par_type)
+
+            string += f'fprintf(file, "{key}={type_string}\\n", {cast} {val});\n'
+
+        string += f'fprintf(file, "AT (%lf,%lf,%lf) {self.AT_relative}\\n",'
+        string += "(double) " + str(self.AT_data[0]) + ","
+        string += "(double) " + str(self.AT_data[1]) + ","
+        string += "(double) " + str(self.AT_data[2]) + ");\n"
+
+        if self.ROTATED_specified:
+            string += f'fprintf(file, "ROTATED (%lf,%lf,%lf) {self.ROTATED_relative}\\n",'
+            string += "(double) " + str(self.ROTATED_data[0]) + ","
+            string += "(double) " + str(self.ROTATED_data[1]) + ","
+            string += "(double) " + str(self.ROTATED_data[2]) + ");\n"
+
+        return string
+
     def __str__(self):
         """
         Returns string of information about the component

mcstasscript/interface/instr.py

@@ -242,7 +242,8 @@ def __init__(self, name, parameters=None, author=None,
                  increment_folder_name=None, custom_flags=None,
                  executable_path=None, executable=None,
                  suppress_output=None, gravity=None, input_path=None,
-                 package_path=None, checks=None, NeXus=None, openacc=None):
+                 package_path=None, checks=None, NeXus=None,
+                 save_comp_pars=None, openacc=None):
         """
         Initialization of McStas Instrument
 
@@ -296,6 +297,9 @@ def __init__(self, name, parameters=None, author=None,
 
             gravity : bool
                 If True, gravity will be simulated
+
+            save_comp_pars : bool
+                If True, McStas run writes all comp pars to disk
         """
 
         super().__init__(name, input=[],
@@ -406,6 +410,11 @@ def __init__(self, name, parameters=None, author=None,
         if NeXus is not None:
             provided_run_settings["NeXus"] = NeXus
 
+        if save_comp_pars is not None:
+            provided_run_settings["save_comp_pars"] = save_comp_pars
+        else:
+            provided_run_settings["save_comp_pars"] = False
+
         if openacc is not None:
             provided_run_settings["openacc"] = openacc
 
@@ -467,7 +476,7 @@ def init_parameters(self):
 
     def _read_calibration(self):
         """
-        Place holder method that should be overwritten by classes
+        Placeholder method that should be overwritten by classes
         that inherit from McCode_instr.
         """
         pass
@@ -2118,6 +2127,22 @@ def write_full_instrument(self):
         fo.write("%include "generated_includes/"
                   + self.name + "_initialize.c")
         """
+
+        save_parameter_code = ""
+        for component in self.make_component_subset():
+            if component.save_parameters or self._run_settings["save_comp_pars"]:
+                save_parameter_code += component.make_write_string()
+
+        if save_parameter_code != "":
+            fo.write('MPI_MASTER(\n')
+            fo.write('FILE *file = fopen("component_parameters.txt", "w");\n')
+            fo.write('if (file) {\n')
+            fo.write(save_parameter_code)
+            fo.write('} else {\n')
+            fo.write('  perror("fopen");\n')
+            fo.write('}\n')
+            fo.write(')\n')
+
         fo.write("%}\n\n")
 
         # Write trace
@@ -2288,7 +2313,7 @@ def settings(self, ncount=None, mpi="not_set", seed=None,
                  increment_folder_name=None, custom_flags=None,
                  executable=None, executable_path=None,
                  suppress_output=None, gravity=None, checks=None,
-                 openacc=None, NeXus=None):
+                 openacc=None, NeXus=None, save_comp_pars=False):
         """
         Sets settings for McStas run performed with backengine
 
@@ -2325,6 +2350,8 @@ def settings(self, ncount=None, mpi="not_set", seed=None,
                 If True, adds --openacc to mcrun call
             NeXus : bool
                 If True, adds --format=NeXus to mcrun call
+            save_comp_pars : bool
+                If True, McStas run writes all comp pars to disk
         """
 
         settings = {}
@@ -2386,6 +2413,9 @@ def settings(self, ncount=None, mpi="not_set", seed=None,
         if NeXus is not None:
             settings["NeXus"] = bool(NeXus)
 
+        if save_comp_pars is not None:
+            settings["save_comp_pars"] = bool(save_comp_pars)
+
         self._run_settings.update(settings)
 
     def settings_string(self):
@@ -2460,6 +2490,11 @@ def settings_string(self):
             description += "  openacc:".ljust(variable_space)
             description += str(value) + "\n"
 
+        if "save_comp_pars" in self._run_settings:
+            value = self._run_settings["save_comp_pars"]
+            description += "  save_comp_pars:".ljust(variable_space)
+            description += str(value) + "\n"
+
         return description.strip()
 
     def show_settings(self):

mcstasscript/tests/test_Instr.py

@@ -2123,7 +2123,8 @@ def test_run_backengine_complex_settings(self, mock_sub, mock_stdout):
                            executable_path=executable_path,
                            mpi=5, ncount=19373, openacc=True,
                            NeXus=True, force_compile=False,
-                           seed=300, gravity=True, checks=False)
+                           seed=300, gravity=True, checks=False,
+                           save_comp_pars=True)
             instr.backengine()
 
         expected_path = os.path.join(executable_path, "mcrun")