Changeset e44432d in sasmodels for sasmodels/generate.py

Timestamp:

Oct 19, 2018 5:46:26 PM (6 years ago)

Author:

Paul Kienzle <pkienzle@…>

Branches:

master, core_shell_microgels, magnetic_model, ticket-1257-vesicle-product, ticket_1156, ticket_1265_superball, ticket_822_more_unit_tests

Children:

be43e39

Parents:

2586ab72

Message:

support hollow models in structure factor calculations

File:

• sasmodels/generate.py (modified) (4 diffs)

sasmodels/generate.py

@@ -715 +715 @@
     return False
 
+_SHELL_VOLUME_PATTERN = re.compile(r"(^|\s)double\s+shell_volume[(]", flags=re.MULTILINE)
+def contains_shell_volume(source):
+    # type: (List[str]) -> bool
+    """
+    Return True if C source defines "void Fq(".
+    """
+    for code in source:
+        m = _SHELL_VOLUME_PATTERN.search(code)
+        if m is not None:
+            return True
+    return False
+
 def _add_source(source, code, path, lineno=1):
     """
@@ -767 +779 @@
         pars = partable.form_volume_parameters
         source.append(_gen_fn(model_info, 'form_volume', pars))
+    if isinstance(model_info.shell_volume, str):
+        pars = partable.form_volume_parameters
+        source.append(_gen_fn(model_info, 'shell_volume', pars))
     if isinstance(model_info.Iq, str):
         pars = [q] + partable.iq_parameters
@@ -779 +794 @@
         pars = [qa, qb, qc] + partable.iq_parameters
         source.append(_gen_fn(model_info, 'Iqabc', pars))
+
+    # Check for shell_volume in source
+    is_hollow = contains_shell_volume(source)
 
     # What kind of 2D model do we need?  Is it consistent with the parameters?
@@ -802 +820 @@
                               for p in partable.kernel_parameters))
     # Define the function calls
-    call_effective_radius = "#define CALL_EFFECTIVE_RADIUS(mode, v) 0.0"
+    call_effective_radius = "#define CALL_EFFECTIVE_RADIUS(_mode, _v) 0.0"
     if partable.form_volume_parameters:
         refs = _call_pars("_v.", partable.form_volume_parameters)
-        call_volume = "#define CALL_VOLUME(_v) form_volume(%s)"%(",".join(refs))
+        if is_hollow:
+            call_volume = "#define CALL_VOLUME(_form, _shell, _v) do { _form = form_volume(%s); _shell = shell_volume(%s); } while (0)"%((",".join(refs),)*2)
+        else:
+            call_volume = "#define CALL_VOLUME(_form, _shell, _v) do { _form = _shell = form_volume(%s); } while (0)"%(",".join(refs))
         if model_info.effective_radius_type:
-            call_effective_radius = "#define CALL_EFFECTIVE_RADIUS(mode, _v) effective_radius(mode, %s)"%(",".join(refs))
+            call_effective_radius = "#define CALL_EFFECTIVE_RADIUS(_mode, _v) effective_radius(_mode, %s)"%(",".join(refs))
     else:
         # Model doesn't have volume.  We could make the kernel run a little
         # faster by not using/transferring the volume normalizations, but
         # the ifdef's reduce readability more than is worthwhile.
-        call_volume = "#define CALL_VOLUME(v) 1.0"
+        call_volume = "#define CALL_VOLUME(_form, _shell, _v) do { _form = _shell = 1.0; } while (0)"
     source.append(call_volume)
     source.append(call_effective_radius)