Merge branch 'master' of https://github.com/SasView/sasmodels.git

sascomp

@@ -18,7 +18,7 @@ def main():
     sys.path.insert(0, sasmodels)
 
     import sasmodels.compare
-    sasmodels.compare.main()
+    sasmodels.compare.main(*sys.argv[1:])
 
 if __name__ == "__main__":
     main()

sasmodels/__init__.py

@@ -13,7 +13,7 @@
 OpenCL drivers are available.  See :mod:`generate` for details on
 defining new models.
 """
-__version__ = "0.93"
+__version__ = "0.94"
 
 def data_files():
     """

sasmodels/compare.py

@@ -788,41 +788,41 @@ def get_pars(model_info, use_demo=False):
     return pars
 
 
-def parse_opts():
-    # type: () -> Dict[str, Any]
+def parse_opts(argv):
+    # type: (List[str]) -> Dict[str, Any]
     """
     Parse command line options.
     """
     MODELS = core.list_models()
-    flags = [arg for arg in sys.argv[1:]
+    flags = [arg for arg in argv
              if arg.startswith('-')]
-    values = [arg for arg in sys.argv[1:]
+    values = [arg for arg in argv
               if not arg.startswith('-') and '=' in arg]
-    args = [arg for arg in sys.argv[1:]
+    positional_args = [arg for arg in argv
             if not arg.startswith('-') and '=' not in arg]
     models = "\n    ".join("%-15s"%v for v in MODELS)
-    if len(args) == 0:
+    if len(positional_args) == 0:
         print(USAGE)
         print("\nAvailable models:")
         print(columnize(MODELS, indent="  "))
-        sys.exit(1)
-    if len(args) > 3:
+        return None
+    if len(positional_args) > 3:
         print("expected parameters: model N1 N2")
 
-    name = args[0]
+    name = positional_args[0]
     try:
         model_info = core.load_model_info(name)
     except ImportError as exc:
         print(str(exc))
         print("Could not find model; use one of:\n    " + models)
-        sys.exit(1)
+        return None
 
     invalid = [o[1:] for o in flags
                if o[1:] not in NAME_OPTIONS
                and not any(o.startswith('-%s='%t) for t in VALUE_OPTIONS)]
     if invalid:
         print("Invalid options: %s"%(", ".join(invalid)))
-        sys.exit(1)
+        return None
 
 
     # pylint: disable=bad-whitespace
@@ -897,8 +897,8 @@ def parse_opts():
     elif len(engines) > 2:
         del engines[2:]
 
-    n1 = int(args[1]) if len(args) > 1 else 1
-    n2 = int(args[2]) if len(args) > 2 else 1
+    n1 = int(positional_args[1]) if len(positional_args) > 1 else 1
+    n2 = int(positional_args[2]) if len(positional_args) > 2 else 1
     use_sasview = any(engine == 'sasview' and count > 0
                       for engine, count in zip(engines, [n1, n2]))
 
@@ -915,7 +915,7 @@ def parse_opts():
             # extract base name without polydispersity info
             s = set(p.split('_pd')[0] for p in pars)
             print("%r invalid; parameters are: %s"%(k, ", ".join(sorted(s))))
-            sys.exit(1)
+            return None
         presets[k] = float(v) if not k.endswith('type') else v
 
     # randomize parameters
@@ -969,16 +969,18 @@ def explore(opts):
     from bumps.names import FitProblem  # type: ignore
     from bumps.gui.app_frame import AppFrame  # type: ignore
 
-    problem = FitProblem(Explore(opts))
     is_mac = "cocoa" in wx.version()
-    app = wx.App()
-    frame = AppFrame(parent=None, title="explore")
+    # Create an app if not running embedded
+    app = wx.App() if wx.GetApp() is None else None
+    problem = FitProblem(Explore(opts))
+    frame = AppFrame(parent=None, title="explore", size=(1000,700))
     if not is_mac: frame.Show()
     frame.panel.set_model(model=problem)
     frame.panel.Layout()
     frame.panel.aui.Split(0, wx.TOP)
     if is_mac: frame.Show()
-    app.MainLoop()
+    # If running withing an app, start the main loop
+    if app: app.MainLoop()
 
 class Explore(object):
     """
@@ -1047,16 +1049,17 @@ def plot(self, view='log'):
             self.limits = vmax*1e-7, 1.3*vmax
 
 
-def main():
-    # type: () -> None
+def main(*argv):
+    # type: (*str) -> None
     """
     Main program.
     """
-    opts = parse_opts()
-    if opts['explore']:
-        explore(opts)
-    else:
-        compare(opts)
+    opts = parse_opts(argv)
+    if opts is not None:
+        if opts['explore']:
+            explore(opts)
+        else:
+            compare(opts)
 
 if __name__ == "__main__":
-    main()
+    main(*sys.argv[1:])

sasmodels/compare_many.py

@@ -228,32 +228,32 @@ def print_help():
 """)
     print_models()
 
-def main():
+def main(argv):
     """
     Main program.
     """
-    if len(sys.argv) not in (6, 7):
+    if len(argv) not in (5, 6):
         print_help()
-        sys.exit(1)
+        return
 
-    model = sys.argv[1]
+    model = argv[0]
     if not (model in MODELS) and (model != "all"):
         print('Bad model %s.  Use "all" or one of:'%model)
         print_models()
-        sys.exit(1)
+        return
     try:
-        count = int(sys.argv[2])
-        is2D = sys.argv[3].startswith('2d')
-        assert sys.argv[3][1] == 'd'
-        Nq = int(sys.argv[3][2:])
-        mono = sys.argv[4] == 'mono'
-        cutoff = float(sys.argv[4]) if not mono else 0
-        base = sys.argv[5]
-        comp = sys.argv[6] if len(sys.argv) > 6 else "sasview"
+        count = int(argv[1])
+        is2D = argv[2].startswith('2d')
+        assert argv[2][1] == 'd'
+        Nq = int(argv[2][2:])
+        mono = argv[3] == 'mono'
+        cutoff = float(argv[3]) if not mono else 0
+        base = argv[4]
+        comp = argv[5] if len(argv) > 5 else "sasview"
     except Exception:
         traceback.print_exc()
         print_usage()
-        sys.exit(1)
+        return
 
     data, index = make_data({'qmax':1.0, 'is2d':is2D, 'nq':Nq, 'res':0.,
                              'accuracy': 'Low', 'view':'log', 'zero': False})
@@ -264,5 +264,5 @@ def main():
 
 if __name__ == "__main__":
     #from .compare import push_seed
-    #with push_seed(1): main()
-    main()
+    #with push_seed(1): main(sys.argv[1:])
+    main(sys.argv[1:])

sasmodels/custom/__init__.py

@@ -16,7 +16,7 @@
     from importlib.util import spec_from_file_location, module_from_spec  # type: ignore
     def load_module_from_path(fullname, path):
         """load module from *path* as *fullname*"""
-        spec = spec_from_file_location(fullname, path)
+        spec = spec_from_file_location(fullname, os.path.expanduser(path))
         module = module_from_spec(spec)
         spec.loader.exec_module(module)
         return module
@@ -25,7 +25,7 @@ def load_module_from_path(fullname, path):
     import imp
     def load_module_from_path(fullname, path):
         """load module from *path* as *fullname*"""
-        module = imp.load_source(fullname, path)
+        module = imp.load_source(fullname, os.path.expanduser(path))
         #os.unlink(path+"c")  # remove the automatic pyc file
         return module
 
@@ -34,5 +34,6 @@ def load_custom_kernel_module(path):
     # Pull off the last .ext if it exists; there may be others
     name = basename(splitext(path)[0])
     # Placing the model in the 'sasmodels.custom' name space.
-    kernel_module = load_module_from_path('sasmodels.custom.'+name, path)
+    kernel_module = load_module_from_path('sasmodels.custom.'+name,
+                                          os.path.expanduser(path))
     return kernel_module

sasmodels/direct_model.py

@@ -84,6 +84,9 @@ def call_ER(model_info, pars):
     """
     if model_info.ER is None:
         return 1.0
+    elif not model_info.parameters.form_volume_parameters:
+        # handle the case where ER is provided but model is not polydisperse
+        return model_info.ER()
     else:
         value, weight = _vol_pars(model_info, pars)
         individual_radii = model_info.ER(*value)
@@ -100,6 +103,9 @@ def call_VR(model_info, pars):
     """
     if model_info.VR is None:
         return 1.0
+    elif not model_info.parameters.form_volume_parameters:
+        # handle the case where ER is provided but model is not polydisperse
+        return model_info.VR()
     else:
         value, weight = _vol_pars(model_info, pars)
         whole, part = model_info.VR(*value)
@@ -151,6 +157,7 @@ def _vol_pars(model_info, pars):
     vol_pars = [get_weights(p, pars)
                 for p in model_info.parameters.call_parameters
                 if p.type == 'volume']
+    #import pylab; pylab.plot(vol_pars[0][0],vol_pars[0][1]); pylab.show()
     value, weight = dispersion_mesh(model_info, vol_pars)
     return value, weight
 
@@ -394,7 +401,7 @@ def main():
     model_info = load_model_info(model_name)
     model = build_model(model_info)
     calculator = DirectModel(data, model)
-    pars = dict((k, float(v))
+    pars = dict((k, (float(v) if not k.endswith("_pd_type") else v))
                 for pair in sys.argv[3:]
                 for k, v in [pair.split('=')])
     if call == "ER_VR":