Changeset 4937980 in sasmodels

Timestamp:

Apr 6, 2016 7:46:11 PM (8 years ago)

Author:

Paul Kienzle <pkienzle@…>

Branches:

master, core_shell_microgels, costrafo411, magnetic_model, release_v0.94, release_v0.95, ticket-1257-vesicle-product, ticket_1156, ticket_1265_superball, ticket_822_more_unit_tests

Children:

cb3a824, 8bd7b77

Parents:

541e7c9 (diff), e6408d0 (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
Use the (diff) links above to see all the changes relative to each parent.

Message:

Merge remote-tracking branch 'origin/master' into polydisp

Conflicts:

sasmodels/models/flexible_cylinder.c

Files:

• sasmodels/generate.py (modified) (1 diff)
• sasmodels/models/flexible_cylinder.c (modified) (1 diff)
• sasmodels/models/lib/sas_JN.c (modified) (2 diffs)
• doc/developer/calculator.rst (added)
• doc/developer/index.rst (modified) (1 diff)
• example/polynomial.py (added)
• sasmodels/bumps_model.py (modified) (1 diff)
• sasmodels/compare.py (modified) (6 diffs)
• sasmodels/compare_many.py (modified) (3 diffs)
• sasmodels/convert.json (modified) (1 diff)
• sasmodels/core.py (modified) (8 diffs)
• sasmodels/data.py (modified) (1 diff)
• sasmodels/direct_model.py (modified) (4 diffs)
• sasmodels/kernel_header.c (added)
• sasmodels/kernel_iq.c (added)
• sasmodels/kernelcl.py (modified) (10 diffs)
• sasmodels/kerneldll.py (modified) (8 diffs)
• sasmodels/kernelpy.py (modified) (2 diffs)
• sasmodels/list_pars.py (modified) (1 diff)
• sasmodels/mixture.py (modified) (4 diffs)
• sasmodels/model_test.py (modified) (1 diff)
• sasmodels/modelinfo.py (added)
• sasmodels/models/cylinder.c (modified) (3 diffs)
• sasmodels/models/gel_fit.c (modified) (4 diffs)
• sasmodels/models/hardsphere.py (modified) (1 diff)
• sasmodels/models/hayter_msa.py (modified) (1 diff)
• sasmodels/models/lamellar.py (modified) (1 diff)
• sasmodels/models/lamellar_hg.py (modified) (1 diff)
• sasmodels/models/lamellar_hg_stack_caille.py (modified) (1 diff)
• sasmodels/models/lamellar_stack_caille.py (modified) (1 diff)
• sasmodels/models/lamellar_stack_paracrystal.py (modified) (1 diff)
• sasmodels/models/lib/sph_j1c.c (modified) (2 diffs)
• sasmodels/models/lib/sphere_form.c (modified) (1 diff)
• sasmodels/models/lib/wrc_cyl.c (modified) (2 diffs)
• sasmodels/models/onion.c (modified) (6 diffs)
• sasmodels/models/onion.py (modified) (3 diffs)
• sasmodels/models/rpa.c (modified) (5 diffs)
• sasmodels/models/rpa.py (modified) (1 diff)
• sasmodels/models/spherical_sld.py (modified) (2 diffs)
• sasmodels/models/squarewell.py (modified) (1 diff)
• sasmodels/models/stickyhardsphere.py (modified) (1 diff)
• sasmodels/product.py (modified) (3 diffs)
• sasmodels/resolution.py (modified) (2 diffs)
• sasmodels/sasview_model.py (modified) (8 diffs)

sasmodels/generate.py

@@ -15 +15 @@
 
     *form_volume(p1, p2, ...)* returns the volume of the form with particular
-    dimension.
+    dimension, or 1.0 if no volume normalization is required.
 
     *ER(p1, p2, ...)* returns the effective radius of the form with

sasmodels/models/flexible_cylinder.c

@@ -2 +2 @@
 form_volume(length, kuhn_length, radius)
 {
-    return 1.;
+    return 1.0;
 }
 

sasmodels/models/lib/sas_JN.c

@@ -53 +53 @@
 
     const double MACHEP = 1.11022302462515654042E-16;
-    double pkm2, pkm1, pk, xk, r, ans, xinv;
+    double pkm2, pkm1, pk, xk, r, ans;
     int k, sign;
 
@@ -123 +123 @@
 
     #else
-        xinv = 1.0/x;
+        const double xinv = 1.0/x;
         pkm1 = ans * xinv;
         k = n-1;

doc/developer/index.rst

@@ -3 +3 @@
 ***************************
 
+.. toctree::
+   :numbered: 4
+   :maxdepth: 4
 
+   calculator.rst

sasmodels/bumps_model.py

@@ -81 +81 @@
     from bumps.names import Parameter
 
-    pars = {}
-    for p in model_info['parameters']:
+    pars = {}     # floating point parameters
+    pd_types = {} # distribution names
+    for p in model_info['parameters'].call_parameters:
         value = kwargs.pop(p.name, p.default)
         pars[p.name] = Parameter.default(value, name=p.name, limits=p.limits)
-    for name in model_info['partype']['pd-2d']:
-        for xpart, xdefault, xlimits in [
-                ('_pd', 0., pars[name].limits),
-                ('_pd_n', 35., (0, 1000)),
-                ('_pd_nsigma', 3., (0, 10)),
-            ]:
-            xname = name + xpart
-            xvalue = kwargs.pop(xname, xdefault)
-            pars[xname] = Parameter.default(xvalue, name=xname, limits=xlimits)
-
-    pd_types = {}
-    for name in model_info['partype']['pd-2d']:
-        xname = name + '_pd_type'
-        xvalue = kwargs.pop(xname, 'gaussian')
-        pd_types[xname] = xvalue
+        if p.polydisperse:
+            for part, default, limits in [
+                    ('_pd', 0., pars[p.name].limits),
+                    ('_pd_n', 35., (0, 1000)),
+                    ('_pd_nsigma', 3., (0, 10)),
+                ]:
+                name = p.name + part
+                value = kwargs.pop(name, default)
+                pars[name] = Parameter.default(value, name=name, limits=limits)
+            name = p.name + '_pd_type'
+            pd_types[name] = kwargs.pop(name, 'gaussian')
 
     if kwargs:  # args not corresponding to parameters

sasmodels/compare.py

@@ -38 +38 @@
 from . import core
 from . import kerneldll
-from . import product
 from .data import plot_theory, empty_data1D, empty_data2D
 from .direct_model import DirectModel
@@ -306 +305 @@
     Format the parameter list for printing.
     """
-    if is2d:
-        exclude = lambda n: False
-    else:
-        partype = model_info['partype']
-        par1d = set(partype['fixed-1d']+partype['pd-1d'])
-        exclude = lambda n: n not in par1d
     lines = []
-    for p in model_info['parameters']:
-        if exclude(p.name): continue
+    parameters = model_info['parameters']
+    for p in parameters.user_parameters(pars, is2d):
         fields = dict(
-            value=pars.get(p.name, p.default),
-            pd=pars.get(p.name+"_pd", 0.),
-            n=int(pars.get(p.name+"_pd_n", 0)),
-            nsigma=pars.get(p.name+"_pd_nsgima", 3.),
-            type=pars.get(p.name+"_pd_type", 'gaussian'))
+            value=pars.get(p.id, p.default),
+            pd=pars.get(p.id+"_pd", 0.),
+            n=int(pars.get(p.id+"_pd_n", 0)),
+            nsigma=pars.get(p.id+"_pd_nsgima", 3.),
+            type=pars.get(p.id+"_pd_type", 'gaussian'))
         lines.append(_format_par(p.name, **fields))
     return "\n".join(lines)
@@ -454 +447 @@
     """
     # initialize the code so time is more accurate
-    value = calculator(**suppress_pd(pars))
+    if Nevals > 1:
+        value = calculator(**suppress_pd(pars))
     toc = tic()
     for _ in range(max(Nevals, 1)):  # make sure there is at least one eval
@@ -661 +655 @@
     """
     # Get the default values for the parameters
-    pars = dict((p.name, p.default) for p in model_info['parameters'])
-
-    # Fill in default values for the polydispersity parameters
-    for p in model_info['parameters']:
-        if p.type in ('volume', 'orientation'):
-            pars[p.name+'_pd'] = 0.0
-            pars[p.name+'_pd_n'] = 0
-            pars[p.name+'_pd_nsigma'] = 3.0
-            pars[p.name+'_pd_type'] = "gaussian"
+    pars = {}
+    for p in model_info['parameters'].call_parameters:
+        parts = [('', p.default)]
+        if p.polydisperse:
+            parts.append(('_pd', 0.0))
+            parts.append(('_pd_n', 0))
+            parts.append(('_pd_nsigma', 3.0))
+            parts.append(('_pd_type', "gaussian"))
+        for ext, val in parts:
+            if p.length > 1:
+                dict(("%s%d%s"%(p.id,k,ext), val) for k in range(p.length))
+            else:
+                pars[p.id+ext] = val
 
     # Plug in values given in demo
@@ -774 +772 @@
 
     if len(engines) == 0:
-        engines.extend(['single', 'sasview'])
+        engines.extend(['single', 'double'])
     elif len(engines) == 1:
-        if engines[0][0] != 'sasview':
-            engines.append('sasview')
+        if engines[0][0] != 'double':
+            engines.append('double')
         else:
             engines.append('single')
@@ -879 +877 @@
         model_info = opts['def']
         pars, pd_types = bumps_model.create_parameters(model_info, **opts['pars'])
+        # Initialize parameter ranges, fixing the 2D parameters for 1D data.
         if not opts['is2d']:
-            active = [base + ext
-                      for base in model_info['partype']['pd-1d']
-                      for ext in ['', '_pd', '_pd_n', '_pd_nsigma']]
-            active.extend(model_info['partype']['fixed-1d'])
-            for k in active:
-                v = pars[k]
-                v.range(*parameter_range(k, v.value))
+            for p in model_info['parameters'].user_parameters(is2d=False):
+                for ext in ['', '_pd', '_pd_n', '_pd_nsigma']:
+                    k = p.name+ext
+                    v = pars.get(k, None)
+                    if v is not None:
+                        v.range(*parameter_range(k, v.value))
         else:
             for k, v in pars.items():

sasmodels/compare_many.py

@@ -20 +20 @@
 
 from . import core
-from . import generate
 from .compare import (MODELS, randomize_pars, suppress_pd, make_data,
                       make_engine, get_pars, columnize,
@@ -125 +124 @@
         try:
             result = fn(**pars)
-        except KeyboardInterrupt:
-            raise
-        except:
+        except Exception:
             traceback.print_exc()
             print("when comparing %s for %d"%(name, seed))
@@ -246 +243 @@
         base = sys.argv[5]
         comp = sys.argv[6] if len(sys.argv) > 6 else "sasview"
-    except:
+    except Exception:
         traceback.print_exc()
         print_usage()

sasmodels/convert.json

@@ -623 +623 @@
     "SphereSLDModel", 
     {
+      "n": "n_shells",
       "radius_core": "rad_core", 
       "sld_solvent": "sld_solv"

sasmodels/core.py

@@ -24 +24 @@
     from . import kernelcl
     HAVE_OPENCL = True
-except:
+except Exception:
     HAVE_OPENCL = False
 
@@ -64 +64 @@
     """
     try: s + ''
-    except: return False
+    except Exception: return False
     return True
 
@@ -170 +170 @@
 
 
-def get_weights(model_info, pars, name):
+def get_weights(parameter, values):
     """
     Generate the distribution for parameter *name* given the parameter values
@@ -178 +178 @@
     from the *pars* dictionary for parameter value and parameter dispersion.
     """
-    relative = name in model_info['partype']['pd-rel']
-    limits = model_info['limits'][name]
-    disperser = pars.get(name+'_pd_type', 'gaussian')
-    value = pars.get(name, model_info['defaults'][name])
-    npts = pars.get(name+'_pd_n', 0)
-    width = pars.get(name+'_pd', 0.0)
-    nsigma = pars.get(name+'_pd_nsigma', 3.0)
+    value = float(values.get(parameter.name, parameter.default))
+    relative = parameter.relative_pd
+    limits = parameter.limits
+    disperser = values.get(parameter.name+'_pd_type', 'gaussian')
+    npts = values.get(parameter.name+'_pd_n', 0)
+    width = values.get(parameter.name+'_pd', 0.0)
+    nsigma = values.get(parameter.name+'_pd_nsigma', 3.0)
+    if npts == 0 or width == 0:
+        return [value], []
     value, weight = weights.get_weights(
         disperser, npts, width, nsigma, value, limits, relative)
@@ -198 +200 @@
     """
     value, weight = zip(*pars)
+    weight = [w if w else [1.] for w in weight]
     value = [v.flatten() for v in meshgrid(*value)]
     weight = np.vstack([v.flatten() for v in meshgrid(*weight)])
@@ -216 +219 @@
     *mono* is True if polydispersity should be set to none on all parameters.
     """
-    fixed_pars = [pars.get(name, kernel.info['defaults'][name])
-                  for name in kernel.fixed_pars]
+    parameters = kernel.info['parameters']
     if mono:
-        pd_pars = [( np.array([pars[name]]), np.array([1.0]) )
-                   for name in kernel.pd_pars]
-    else:
-        pd_pars = [get_weights(kernel.info, pars, name) for name in kernel.pd_pars]
-    return kernel(fixed_pars, pd_pars, cutoff=cutoff)
+        active = lambda name: False
+    elif kernel.dim == '1d':
+        active = lambda name: name in parameters.pd_1d
+    elif kernel.dim == '2d':
+        active = lambda name: name in parameters.pd_2d
+    else:
+        active = lambda name: True
+
+    vw_pairs = [(get_weights(p, pars) if active(p.name)
+                 else ([pars.get(p.name, p.default)], []))
+                for p in parameters.call_parameters]
+
+    details, weights, values = build_details(kernel, vw_pairs)
+    return kernel(details, weights, values, cutoff)
+
+def build_details(kernel, pairs):
+    values, weights = zip(*pairs)
+    if max([len(w) for w in weights]) > 1:
+        details = generate.poly_details(kernel.info, weights)
+    else:
+        details = kernel.info['mono_details']
+    weights, values = [np.hstack(v) for v in (weights, values)]
+    weights = weights.astype(dtype=kernel.dtype)
+    values = values.astype(dtype=kernel.dtype)
+    return details, weights, values
+
 
 def call_ER_VR(model_info, vol_pars):
@@ -256 +279 @@
         return 1.0
     else:
-        vol_pars = [get_weights(model_info, values, name)
-                    for name in model_info['partype']['volume']]
+        vol_pars = [get_weights(parameter, values)
+                    for parameter in model_info['parameters'].call_parameters
+                    if parameter.type == 'volume']
         value, weight = dispersion_mesh(vol_pars)
         individual_radii = ER(*value)
-        #print(values[0].shape, weights.shape, fv.shape)
         return np.sum(weight*individual_radii) / np.sum(weight)
 
@@ -273 +296 @@
         return 1.0
     else:
-        vol_pars = [get_weights(model_info, values, name)
-                    for name in model_info['partype']['volume']]
+        vol_pars = [get_weights(parameter, values)
+                    for parameter in model_info['parameters'].call_parameters
+                    if parameter.type == 'volume']
         value, weight = dispersion_mesh(vol_pars)
         whole, part = VR(*value)

sasmodels/data.py

@@ -358 +358 @@
         try:
             return fn(*args, **kw)
-        except KeyboardInterrupt:
-            raise
-        except:
+        except Exception:
             traceback.print_exc()
 

sasmodels/direct_model.py

@@ -67 +67 @@
             self.data_type = 'Iq'
 
-        partype = model.info['partype']
-
         if self.data_type == 'sesans':
             
@@ -82 +80 @@
             q_mono = sesans.make_all_q(data)
         elif self.data_type == 'Iqxy':
-            if not partype['orientation'] and not partype['magnetic']:
-                raise ValueError("not 2D without orientation or magnetic parameters")
+            #if not model.info['parameters'].has_2d:
+            #    raise ValueError("not 2D without orientation or magnetic parameters")
             q = np.sqrt(data.qx_data**2 + data.qy_data**2)
             qmin = getattr(data, 'qmin', 1e-16)
@@ -172 +170 @@
     def _calc_theory(self, pars, cutoff=0.0):
         if self._kernel is None:
-            self._kernel = self._model.make_kernel(self._kernel_inputs)  # pylint: disable=attribute-dedata_type
+            self._kernel = self._model.make_kernel(self._kernel_inputs)
             self._kernel_mono = (self._model.make_kernel(self._kernel_mono_inputs)
                                  if self._kernel_mono_inputs else None)
@@ -243 +241 @@
         try:
             values = [float(v) for v in call.split(',')]
-        except:
+        except Exception:
             values = []
         if len(values) == 1:

sasmodels/kernelcl.py

@@ -48 +48 @@
 harmless, albeit annoying.
 """
+from __future__ import print_function
 import os
 import warnings
@@ -54 +55 @@
 
 try:
+    raise NotImplementedError("OpenCL not yet implemented for new kernel template")
     import pyopencl as cl
     # Ask OpenCL for the default context so that we know that one exists
@@ -73 +75 @@
 # of polydisperse parameters.
 MAX_LOOPS = 2048
+
+
+# Pragmas for enable OpenCL features.  Be sure to protect them so that they
+# still compile even if OpenCL is not present.
+_F16_PRAGMA = """\
+#if defined(__OPENCL_VERSION__) // && !defined(cl_khr_fp16)
+#  pragma OPENCL EXTENSION cl_khr_fp16: enable
+#endif
+"""
+
+_F64_PRAGMA = """\
+#if defined(__OPENCL_VERSION__) // && !defined(cl_khr_fp64)
+#  pragma OPENCL EXTENSION cl_khr_fp64: enable
+#endif
+"""
 
 
@@ -142 +159 @@
         raise RuntimeError("%s not supported for devices"%dtype)
 
-    source = generate.convert_type(source, dtype)
+    source_list = [generate.convert_type(source, dtype)]
+
+    if dtype == generate.F16:
+        source_list.insert(0, _F16_PRAGMA)
+    elif dtype == generate.F64:
+        source_list.insert(0, _F64_PRAGMA)
+
     # Note: USE_SINCOS makes the intel cpu slower under opencl
     if context.devices[0].type == cl.device_type.GPU:
-        source = "#define USE_SINCOS\n" + source
+        source_list.insert(0, "#define USE_SINCOS\n")
     options = (get_fast_inaccurate_build_options(context.devices[0])
                if fast else [])
+    source = "\n".join(source_list)
     program = cl.Program(context, source).build(options=options)
     return program
@@ -220 +244 @@
         key = "%s-%s-%s"%(name, dtype, fast)
         if key not in self.compiled:
-            #print("compiling",name)
+            print("compiling",name)
             dtype = np.dtype(dtype)
-            program = compile_model(self.get_context(dtype), source, dtype, fast)
+            program = compile_model(self.get_context(dtype),
+                                    str(source), dtype, fast)
             self.compiled[key] = program
         return self.compiled[key]
@@ -317 +342 @@
         if self.program is None:
             compiler = environment().compile_program
-            self.program = compiler(self.info['name'], self.source, self.dtype,
-                                    self.fast)
+            self.program = compiler(self.info['name'], self.source,
+                                    self.dtype, self.fast)
         is_2d = len(q_vectors) == 2
         kernel_name = generate.kernel_name(self.info, is_2d)
@@ -365 +390 @@
         # at this point, so instead using 32, which is good on the set of
         # architectures tested so far.
-        self.q_vectors = [_stretch_input(q, self.dtype, 32) for q in q_vectors]
+        if self.is_2d:
+            # Note: 17 rather than 15 because results is 2 elements
+            # longer than input.
+            width = ((self.nq+17)//16)*16
+            self.q = np.empty((width, 2), dtype=dtype)
+            self.q[:self.nq, 0] = q_vectors[0]
+            self.q[:self.nq, 1] = q_vectors[1]
+        else:
+            # Note: 33 rather than 31 because results is 2 elements
+            # longer than input.
+            width = ((self.nq+33)//32)*32
+            self.q = np.empty(width, dtype=dtype)
+            self.q[:self.nq] = q_vectors[0]
+        self.global_size = [self.q.shape[0]]
         context = env.get_context(self.dtype)
-        self.global_size = [self.q_vectors[0].size]
         #print("creating inputs of size", self.global_size)
-        self.q_buffers = [
-            cl.Buffer(context, mf.READ_ONLY | mf.COPY_HOST_PTR, hostbuf=q)
-            for q in self.q_vectors
-        ]
+        self.q_b = cl.Buffer(context, mf.READ_ONLY | mf.COPY_HOST_PTR,
+                             hostbuf=self.q)
 
     def release(self):
@@ -378 +413 @@
         Free the memory.
         """
-        for b in self.q_buffers:
-            b.release()
-        self.q_buffers = []
+        if self.q is not None:
+            self.q.release()
+            self.q = None
 
     def __del__(self):
@@ -406 +441 @@
     """
     def __init__(self, kernel, model_info, q_vectors, dtype):
+        max_pd = model_info['max_pd']
+        npars = len(model_info['parameters'])-2
         q_input = GpuInput(q_vectors, dtype)
+        self.dtype = dtype
+        self.dim = '2d' if q_input.is_2d else '1d'
         self.kernel = kernel
         self.info = model_info
-        self.res = np.empty(q_input.nq, q_input.dtype)
-        dim = '2d' if q_input.is_2d else '1d'
-        self.fixed_pars = model_info['partype']['fixed-' + dim]
-        self.pd_pars = model_info['partype']['pd-' + dim]
+        self.pd_stop_index = 4*max_pd-1
+        # plus three for the normalization values
+        self.result = np.empty(q_input.nq+3, q_input.dtype)
 
         # Inputs and outputs for each kernel call
@@ -418 +456 @@
         env = environment()
         self.queue = env.get_queue(dtype)
-        self.loops_b = cl.Buffer(self.queue.context, mf.READ_WRITE,
-                                 2 * MAX_LOOPS * q_input.dtype.itemsize)
-        self.res_b = cl.Buffer(self.queue.context, mf.READ_WRITE,
+
+        # details is int32 data, padded to an 8 integer boundary
+        size = ((max_pd*5 + npars*3 + 2 + 7)//8)*8
+        self.result_b = cl.Buffer(self.queue.context, mf.READ_WRITE,
                                q_input.global_size[0] * q_input.dtype.itemsize)
-        self.q_input = q_input
-
-        self._need_release = [self.loops_b, self.res_b, self.q_input]
-
-    def __call__(self, fixed_pars, pd_pars, cutoff):
+        self.q_input = q_input # allocated by GpuInput above
+
+        self._need_release = [ self.result_b, self.q_input ]
+
+    def __call__(self, details, weights, values, cutoff):
         real = (np.float32 if self.q_input.dtype == generate.F32
                 else np.float64 if self.q_input.dtype == generate.F64
                 else np.float16 if self.q_input.dtype == generate.F16
                 else np.float32)  # will never get here, so use np.float32
-
-        #print "pars", fixed_pars, pd_pars
-        res_bi = self.res_b
-        nq = np.uint32(self.q_input.nq)
-        if pd_pars:
-            cutoff = real(cutoff)
-            loops_N = [np.uint32(len(p[0])) for p in pd_pars]
-            loops = np.hstack(pd_pars) \
-                if pd_pars else np.empty(0, dtype=self.q_input.dtype)
-            loops = np.ascontiguousarray(loops.T, self.q_input.dtype).flatten()
-            #print("loops",Nloops, loops)
-
-            #import sys; print("opencl eval",pars)
-            #print("opencl eval",pars)
-            if len(loops) > 2 * MAX_LOOPS:
-                raise ValueError("too many polydispersity points")
-
-            loops_bi = self.loops_b
-            cl.enqueue_copy(self.queue, loops_bi, loops)
-            loops_l = cl.LocalMemory(len(loops.data))
-            #ctx = environment().context
-            #loops_bi = cl.Buffer(ctx, mf.READ_ONLY|mf.COPY_HOST_PTR, hostbuf=loops)
-            dispersed = [loops_bi, loops_l, cutoff] + loops_N
-        else:
-            dispersed = []
-        fixed = [real(p) for p in fixed_pars]
-        args = self.q_input.q_buffers + [res_bi, nq] + dispersed + fixed
+        assert details.dtype == np.int32
+        assert weights.dtype == real and values.dtype == real
+
+        context = self.queue.context
+        details_b = cl.Buffer(context, mf.READ_ONLY | mf.COPY_HOST_PTR,
+                              hostbuf=details)
+        weights_b = cl.Buffer(context, mf.READ_ONLY | mf.COPY_HOST_PTR,
+                              hostbuf=weights)
+        values_b = cl.Buffer(context, mf.READ_ONLY | mf.COPY_HOST_PTR,
+                             hostbuf=values)
+
+        start, stop = 0, self.details[self.pd_stop_index]
+        args = [
+            np.uint32(self.q_input.nq), np.uint32(start), np.uint32(stop),
+            self.details_b, self.weights_b, self.values_b,
+            self.q_input.q_b, self.result_b, real(cutoff),
+        ]
         self.kernel(self.queue, self.q_input.global_size, None, *args)
-        cl.enqueue_copy(self.queue, self.res, res_bi)
-
-        return self.res
+        cl.enqueue_copy(self.queue, self.result, self.result_b)
+        [v.release() for v in details_b, weights_b, values_b]
+
+        return self.result[:self.nq]
 
     def release(self):

sasmodels/kerneldll.py

@@ -50 +50 @@
 import tempfile
 import ctypes as ct
-from ctypes import c_void_p, c_int, c_longdouble, c_double, c_float
-import _ctypes
+from ctypes import c_void_p, c_int32, c_longdouble, c_double, c_float
 
 import numpy as np
@@ -81 +80 @@
         COMPILE = "gcc -shared -fPIC -std=c99 -O2 -Wall %(source)s -o %(output)s -lm"
         if "SAS_OPENMP" in os.environ:
-            COMPILE = COMPILE + " -fopenmp"
+            COMPILE += " -fopenmp"
 else:
     COMPILE = "cc -shared -fPIC -fopenmp -std=c99 -O2 -Wall %(source)s -o %(output)s -lm"
@@ -90 +89 @@
 
 
-def dll_path(model_info, dtype="double"):
-    """
-    Path to the compiled model defined by *model_info*.
-    """
-    from os.path import join as joinpath, split as splitpath, splitext
-    basename = splitext(splitpath(model_info['filename'])[1])[0]
-    if np.dtype(dtype) == generate.F32:
-        basename += "32"
-    elif np.dtype(dtype) == generate.F64:
-        basename += "64"
-    else:
-        basename += "128"
-    return joinpath(DLL_PATH, basename+'.so')
-
+def dll_name(model_info, dtype):
+    """
+    Name of the dll containing the model.  This is the base file name without
+    any path or extension, with a form such as 'sas_sphere32'.
+    """
+    bits = 8*dtype.itemsize
+    return "sas_%s%d"%(model_info['id'], bits)
+
+def dll_path(model_info, dtype):
+    """
+    Complete path to the dll for the model.  Note that the dll may not
+    exist yet if it hasn't been compiled.
+    """
+    return os.path.join(DLL_PATH, dll_name(model_info, dtype)+".so")
 
 def make_dll(source, model_info, dtype="double"):
@@ -133 +132 @@
         dtype = generate.F64  # Force 64-bit dll
 
-    if dtype == generate.F32: # 32-bit dll
-        tempfile_prefix = 'sas_' + model_info['name'] + '32_'
-    elif dtype == generate.F64:
-        tempfile_prefix = 'sas_' + model_info['name'] + '64_'
-    else:
-        tempfile_prefix = 'sas_' + model_info['name'] + '128_'
- 
     source = generate.convert_type(source, dtype)
-    source_files = generate.model_sources(model_info) + [model_info['filename']]
+    newest = generate.timestamp(model_info)
     dll = dll_path(model_info, dtype)
-    newest = max(os.path.getmtime(f) for f in source_files)
     if not os.path.exists(dll) or os.path.getmtime(dll) < newest:
-        # Replace with a proper temp file
-        fid, filename = tempfile.mkstemp(suffix=".c", prefix=tempfile_prefix)
+        basename = dll_name(model_info, dtype) + "_"
+        fid, filename = tempfile.mkstemp(suffix=".c", prefix=basename)
         os.fdopen(fid, "w").write(source)
         command = COMPILE%{"source":filename, "output":dll}
@@ -171 +162 @@
     return DllModel(filename, model_info, dtype=dtype)
 
-
-IQ_ARGS = [c_void_p, c_void_p, c_int]
-IQXY_ARGS = [c_void_p, c_void_p, c_void_p, c_int]
-
 class DllModel(object):
     """
@@ -197 +184 @@
 
     def _load_dll(self):
-        Nfixed1d = len(self.info['partype']['fixed-1d'])
-        Nfixed2d = len(self.info['partype']['fixed-2d'])
-        Npd1d = len(self.info['partype']['pd-1d'])
-        Npd2d = len(self.info['partype']['pd-2d'])
-
         #print("dll", self.dllpath)
         try:
@@ -212 +194 @@
               else c_double if self.dtype == generate.F64
               else c_longdouble)
-        pd_args_1d = [c_void_p, fp] + [c_int]*Npd1d if Npd1d else []
-        pd_args_2d = [c_void_p, fp] + [c_int]*Npd2d if Npd2d else []
+
+        # int, int, int, int*, double*, double*, double*, double*, double*, double
+        argtypes = [c_int32]*3 + [c_void_p]*5 + [fp]
         self.Iq = self.dll[generate.kernel_name(self.info, False)]
-        self.Iq.argtypes = IQ_ARGS + pd_args_1d + [fp]*Nfixed1d
-
         self.Iqxy = self.dll[generate.kernel_name(self.info, True)]
-        self.Iqxy.argtypes = IQXY_ARGS + pd_args_2d + [fp]*Nfixed2d
-        
-        self.release()
+        self.Iq.argtypes = argtypes
+        self.Iqxy.argtypes = argtypes
 
     def __getstate__(self):
@@ -272 +252 @@
     """
     def __init__(self, kernel, model_info, q_input):
+        self.kernel = kernel
         self.info = model_info
         self.q_input = q_input
-        self.kernel = kernel
-        self.res = np.empty(q_input.nq, q_input.dtype)
-        dim = '2d' if q_input.is_2d else '1d'
-        self.fixed_pars = model_info['partype']['fixed-' + dim]
-        self.pd_pars = model_info['partype']['pd-' + dim]
-
-        # In dll kernel, but not in opencl kernel
-        self.p_res = self.res.ctypes.data
-
-    def __call__(self, fixed_pars, pd_pars, cutoff):
+        self.dtype = q_input.dtype
+        self.dim = '2d' if q_input.is_2d else '1d'
+        self.result = np.empty(q_input.nq+3, q_input.dtype)
+
+    def __call__(self, details, weights, values, cutoff):
         real = (np.float32 if self.q_input.dtype == generate.F32
                 else np.float64 if self.q_input.dtype == generate.F64
                 else np.float128)
-
-        nq = c_int(self.q_input.nq)
-        if pd_pars:
-            cutoff = real(cutoff)
-            loops_N = [np.uint32(len(p[0])) for p in pd_pars]
-            loops = np.hstack(pd_pars)
-            loops = np.ascontiguousarray(loops.T, self.q_input.dtype).flatten()
-            p_loops = loops.ctypes.data
-            dispersed = [p_loops, cutoff] + loops_N
-        else:
-            dispersed = []
-        fixed = [real(p) for p in fixed_pars]
-        args = self.q_input.q_pointers + [self.p_res, nq] + dispersed + fixed
-        #print(pars)
+        assert isinstance(details, generate.CoordinationDetails)
+        assert weights.dtype == real and values.dtype == real
+
+        start, stop = 0, details.total_pd
+        #print("in kerneldll")
+        #print("weights", weights)
+        #print("values", values)
+        args = [
+            self.q_input.nq, # nq
+            start, # pd_start
+            stop, # pd_stop pd_stride[MAX_PD]
+            details.ctypes.data, # problem
+            weights.ctypes.data,  # weights
+            values.ctypes.data,  #pars
+            self.q_input.q.ctypes.data, #q
+            self.result.ctypes.data,   # results
+            real(cutoff), # cutoff
+            ]
         self.kernel(*args)
-
-        return self.res
+        return self.result[:-3]
 
     def release(self):

sasmodels/kernelpy.py

@@ -53 +53 @@
         self.dtype = dtype
         self.is_2d = (len(q_vectors) == 2)
-        self.q_vectors = [np.ascontiguousarray(q, self.dtype) for q in q_vectors]
-        self.q_pointers = [q.ctypes.data for q in self.q_vectors]
+        if self.is_2d:
+            self.q = np.empty((self.nq, 2), dtype=dtype)
+            self.q[:, 0] = q_vectors[0]
+            self.q[:, 1] = q_vectors[1]
+        else:
+            self.q = np.empty(self.nq, dtype=dtype)
+            self.q[:self.nq] = q_vectors[0]
 
     def release(self):
@@ -60 +65 @@
         Free resources associated with the model inputs.
         """
-        self.q_vectors = []
+        self.q = None
 
 class PyKernel(object):

sasmodels/list_pars.py

@@ -25 +25 @@
     for name in sorted(MODELS):
         model_info = load_model_info(name)
-        for p in model_info['parameters']:
+        for p in model_info['parameters'].kernel_parameters:
             partable.setdefault(p.name, [])
             partable[p.name].append(name)

sasmodels/mixture.py

@@ -14 +14 @@
 import numpy as np
 
-from .generate import process_parameters, COMMON_PARAMETERS, Parameter
+from .modelinfo import Parameter, ParameterTable
 
 SCALE=0
@@ -34 +34 @@
 
     # Build new parameter list
-    pars = COMMON_PARAMETERS + []
+    pars = []
     for k, part in enumerate(parts):
         # Parameter prefix per model, A_, B_, ...
+        # Note that prefix must also be applied to id and length_control
+        # to support vector parameters
         prefix = chr(ord('A')+k) + '_'
-        for p in part['parameters']:
-            # No background on the individual mixture elements
-            if p.name == 'background':
-                continue
-            # TODO: promote Parameter to a full class
-            # this code knows too much about the implementation!
-            p = list(p)
-            if p[0] == 'scale':  # allow model subtraction
-                p[3] = [-np.inf, np.inf]  # limits
-            p[0] = prefix+p[0]   # relabel parameters with A_, ...
+        pars.append(Parameter(prefix+'scale'))
+        for p in part['parameters'].kernel_pars:
+            p = copy(p)
+            p.name = prefix+p.name
+            p.id = prefix+p.id
+            if p.length_control is not None:
+                p.length_control = prefix+p.length_control
             pars.append(p)
+    partable = ParameterTable(pars)
 
     model_info = {}
@@ -58 +58 @@
     model_info['docs'] = model_info['title']
     model_info['category'] = "custom"
-    model_info['parameters'] = pars
+    model_info['parameters'] = partable
     #model_info['single'] = any(part['single'] for part in parts)
     model_info['structure_factor'] = False
@@ -67 +67 @@
     # Remember the component info blocks so we can build the model
     model_info['composition'] = ('mixture', parts)
-    process_parameters(model_info)
-    return model_info
 
 

sasmodels/model_test.py

@@ -89 +89 @@
 
         if is_py:  # kernel implemented in python
+            continue # TODO: re-enable python tests
             test_name = "Model: %s, Kernel: python"%model_name
             test_method_name = "test_%s_python" % model_name

sasmodels/models/cylinder.c

@@ -3 +3 @@
 double Iqxy(double qx, double qy, double sld, double solvent_sld,
     double radius, double length, double theta, double phi);
+
+#define INVALID(v) (v.radius<0 || v.length<0)
 
 double form_volume(double radius, double length)
@@ -15 +17 @@
     double length)
 {
-    // TODO: return NaN if radius<0 or length<0?
     // precompute qr and qh to save time in the loop
     const double qr = q*radius;
@@ -47 +48 @@
     double phi)
 {
-    // TODO: return NaN if radius<0 or length<0?
     double sn, cn; // slots to hold sincos function output
 

sasmodels/models/gel_fit.c

@@ -1 @@
-double form_volume(void);
-
-double Iq(double q,
-          double guinier_scale,
-          double lorentzian_scale,
-          double gyration_radius,
-          double fractal_exp,
-          double cor_length);
-
-double Iqxy(double qx, double qy,
-          double guinier_scale,
-          double lorentzian_scale,
-          double gyration_radius,
-          double fractal_exp,
-          double cor_length);
-
-static double _gel_fit_kernel(double q,
+static double Iq(double q,
           double guinier_scale,
           double lorentzian_scale,
@@ -24 +8 @@
     // Lorentzian Term
     ////////////////////////double a(x[i]*x[i]*zeta*zeta);
-    double lorentzian_term = q*q*cor_length*cor_length;
+    double lorentzian_term = square(q*cor_length);
     lorentzian_term = 1.0 + ((fractal_exp + 1.0)/3.0)*lorentzian_term;
     lorentzian_term = pow(lorentzian_term, (fractal_exp/2.0) );
@@ -30 +14 @@
     // Exponential Term
     ////////////////////////double d(x[i]*x[i]*rg*rg);
-    double exp_term = q*q*gyration_radius*gyration_radius;
+    double exp_term = square(q*gyration_radius);
     exp_term = exp(-1.0*(exp_term/3.0));
 
@@ -37 +21 @@
     return result;
 }
-double form_volume(void){
-    // Unused, so free to return garbage.
-    return NAN;
-}
-
-double Iq(double q,
-          double guinier_scale,
-          double lorentzian_scale,
-          double gyration_radius,
-          double fractal_exp,
-          double cor_length)
-{
-    return _gel_fit_kernel(q,
-                          guinier_scale,
-                          lorentzian_scale,
-                          gyration_radius,
-                          fractal_exp,
-                          cor_length);
-}
-
-// Iqxy is never called since no orientation or magnetic parameters.
-double Iqxy(double qx, double qy,
-          double guinier_scale,
-          double lorentzian_scale,
-          double gyration_radius,
-          double fractal_exp,
-          double cor_length)
-{
-    double q = sqrt(qx*qx + qy*qy);
-    return _gel_fit_kernel(q,
-                          guinier_scale,
-                          lorentzian_scale,
-                          gyration_radius,
-                          fractal_exp,
-                          cor_length);
-}
-

sasmodels/models/hardsphere.py

@@ -149 +149 @@
    """
 
-Iqxy = """
-    // never called since no orientation or magnetic parameters.
-    return Iq(sqrt(qx*qx+qy*qy), IQ_PARAMETERS);
-    """
-
 # ER defaults to 0.0
 # VR defaults to 1.0

sasmodels/models/hayter_msa.py

@@ -87 +87 @@
     return 1.0;
     """
-Iqxy = """
-    // never called since no orientation or magnetic parameters.
-    return Iq(sqrt(qx*qx+qy*qy), IQ_PARAMETERS);
-    """
 # ER defaults to 0.0
 # VR defaults to 1.0

sasmodels/models/lamellar.py

@@ -82 +82 @@
     """
 
-Iqxy = """
-    return Iq(sqrt(qx*qx+qy*qy), IQ_PARAMETERS);
-    """
-
 # ER defaults to 0.0
 # VR defaults to 1.0

sasmodels/models/lamellar_hg.py

@@ -101 +101 @@
     """
 
-Iqxy = """
-    return Iq(sqrt(qx*qx+qy*qy), IQ_PARAMETERS);
-    """
-
 # ER defaults to 0.0
 # VR defaults to 1.0

sasmodels/models/lamellar_hg_stack_caille.py

@@ -120 +120 @@
     """
 
-Iqxy = """
-    return Iq(sqrt(qx*qx+qy*qy), IQ_PARAMETERS);
-    """
-
 # ER defaults to 0.0
 # VR defaults to 1.0

sasmodels/models/lamellar_stack_caille.py

@@ -104 +104 @@
     """
 
-Iqxy = """
-    return Iq(sqrt(qx*qx+qy*qy), IQ_PARAMETERS);
-    """
-
 # ER defaults to 0.0
 # VR defaults to 1.0

sasmodels/models/lamellar_stack_paracrystal.py

@@ -132 +132 @@
     """
 
-Iqxy = """
-    return Iq(sqrt(qx*qx+qy*qy), IQ_PARAMETERS);
-    """
-
 # ER defaults to 0.0
 # VR defaults to 1.0

sasmodels/models/lib/sph_j1c.c

@@ -7 +7 @@
 * using double precision that are the source.
 */
+double sph_j1c(double q);
 
 // The choice of the number of terms in the series and the cutoff value for
@@ -43 +44 @@
 #endif
 
-double sph_j1c(double q);
 double sph_j1c(double q)
 {

sasmodels/models/lib/sphere_form.c

@@ -1 @@
-inline double
-sphere_volume(double radius)
+double sphere_volume(double radius);
+double sphere_form(double q, double radius, double sld, double solvent_sld);
+
+double sphere_volume(double radius)
 {
     return M_4PI_3*cube(radius);
 }
 
-inline double
-sphere_form(double q, double radius, double sld, double solvent_sld)
+double sphere_form(double q, double radius, double sld, double solvent_sld)
 {
     const double fq = sphere_volume(radius) * sph_j1c(q*radius);

sasmodels/models/lib/wrc_cyl.c

@@ -2 +2 @@
     Functions for WRC implementation of flexible cylinders
 */
+double Sk_WR(double q, double L, double b);
+
+
 static double
 AlphaSquare(double x)
@@ -363 +366 @@
 }
 
-double Sk_WR(double q, double L, double b);
 double Sk_WR(double q, double L, double b)
 {

sasmodels/models/onion.c

@@ -4 +4 @@
     double thickness, double A)
 {
-  const double vol = 4.0/3.0 * M_PI * r * r * r;
+  const double vol = M_4PI_3 * cube(r);
   const double qr = q * r;
   const double alpha = A * r/thickness;
@@ -19 +19 @@
     double sinqr, cosqr;
     SINCOS(qr, sinqr, cosqr);
-    fun = -3.0(
+    fun = -3.0*(
             ((alphasq - qrsq)*sinqr/qr - 2.0*alpha*cosqr) / sumsq
                 - (alpha*sinqr/qr - cosqr)
@@ -32 +32 @@
 f_linear(double q, double r, double sld, double slope)
 {
-  const double vol = 4.0/3.0 * M_PI * r * r * r;
+  const double vol = M_4PI_3 * cube(r);
   const double qr = q * r;
   const double bes = sph_j1c(qr);
@@ -52 +52 @@
 {
   const double bes = sph_j1c(q * r);
-  const double vol = 4.0/3.0 * M_PI * r * r * r;
+  const double vol = M_4PI_3 * cube(r);
   return sld * vol * bes;
 }
@@ -64 +64 @@
     r += thickness[i];
   }
-  return 4.0/3.0 * M_PI * r * r * r;
+  return M_4PI_3*cube(r);
 }
 
 static double
-Iq(double q, double core_sld, double core_radius, double solvent_sld,
-    double n, double in_sld[], double out_sld[], double thickness[],
+Iq(double q, double sld_core, double core_radius, double sld_solvent,
+    double n, double sld_in[], double sld_out[], double thickness[],
     double A[])
 {
   int i;
-  r = core_radius;
-  f = f_constant(q, r, core_sld);
+  double r = core_radius;
+  double f = f_constant(q, r, sld_core);
   for (i=0; i<n; i++){
     const double r0 = r;
@@ -92 +92 @@
     }
   }
-  f -= f_constant(q, r, solvent_sld);
-  f2 = f * f * 1.0e-4;
+  f -= f_constant(q, r, sld_solvent);
+  const double f2 = f * f * 1.0e-4;
 
   return f2;

sasmodels/models/onion.py

@@ -293 +293 @@
 
 #             ["name", "units", default, [lower, upper], "type","description"],
-parameters = [["core_sld", "1e-6/Ang^2", 1.0, [-inf, inf], "",
+parameters = [["sld_core", "1e-6/Ang^2", 1.0, [-inf, inf], "",
                "Core scattering length density"],
               ["core_radius", "Ang", 200., [0, inf], "volume",
                "Radius of the core"],
-              ["solvent_sld", "1e-6/Ang^2", 6.4, [-inf, inf], "",
+              ["sld_solvent", "1e-6/Ang^2", 6.4, [-inf, inf], "",
                "Solvent scattering length density"],
               ["n", "", 1, [0, 10], "volume",
                "number of shells"],
-              ["in_sld[n]", "1e-6/Ang^2", 1.7, [-inf, inf], "",
+              ["sld_in[n]", "1e-6/Ang^2", 1.7, [-inf, inf], "",
                "scattering length density at the inner radius of shell k"],
-              ["out_sld[n]", "1e-6/Ang^2", 2.0, [-inf, inf], "",
+              ["sld_out[n]", "1e-6/Ang^2", 2.0, [-inf, inf], "",
                "scattering length density at the outer radius of shell k"],
               ["thickness[n]", "Ang", 40., [0, inf], "volume",
@@ -311 +311 @@
               ]
 
-#source = ["lib/sph_j1c.c", "onion.c"]
-
-def Iq(q, *args, **kw):
-    return q
-
-def Iqxy(qx, *args, **kw):
-    return qx
-
-
-def shape(core_sld, core_radius, solvent_sld, n, in_sld, out_sld, thickness, A):
+source = ["lib/sph_j1c.c", "onion.c"]
+
+#def Iq(q, *args, **kw):
+#    return q
+
+profile_axes = ['Radius (A)', 'SLD (1e-6/A^2)']
+def profile(core_sld, core_radius, solvent_sld, n, in_sld, out_sld, thickness, A):
     """
     SLD profile
@@ -374 +371 @@
 
 demo = {
-    "solvent_sld": 2.2,
-    "core_sld": 1.0,
+    "sld_solvent": 2.2,
+    "sld_core": 1.0,
     "core_radius": 100,
     "n": 4,
-    "in_sld": [0.5, 1.5, 0.9, 2.0],
-    "out_sld": [nan, 0.9, 1.2, 1.6],
+    "sld_in": [0.5, 1.5, 0.9, 2.0],
+    "sld_out": [nan, 0.9, 1.2, 1.6],
     "thickness": [50, 75, 150, 75],
     "A": [0, -1, 1e-4, 1],

sasmodels/models/rpa.c

@@ -1 +1 @@
 double Iq(double q, double case_num,
-    double Na, double Phia, double va, double a_sld, double ba,
-    double Nb, double Phib, double vb, double b_sld, double bb,
-    double Nc, double Phic, double vc, double c_sld, double bc,
-    double Nd, double Phid, double vd, double d_sld, double bd,
+    double N[], double Phi[], double v[], double L[], double b[],
     double Kab, double Kac, double Kad,
     double Kbc, double Kbd, double Kcd
     );
 
-double Iqxy(double qx, double qy, double case_num,
-    double Na, double Phia, double va, double a_sld, double ba,
-    double Nb, double Phib, double vb, double b_sld, double bb,
-    double Nc, double Phic, double vc, double c_sld, double bc,
-    double Nd, double Phid, double vd, double d_sld, double bd,
-    double Kab, double Kac, double Kad,
-    double Kbc, double Kbd, double Kcd
-    );
-
-double form_volume(void);
-
-double form_volume(void)
-{
-    return 1.0;
-}
-
 double Iq(double q, double case_num,
-    double Na, double Phia, double va, double La, double ba,
-    double Nb, double Phib, double vb, double Lb, double bb,
-    double Nc, double Phic, double vc, double Lc, double bc,
-    double Nd, double Phid, double vd, double Ld, double bd,
+    double N[], double Phi[], double v[], double L[], double b[],
     double Kab, double Kac, double Kad,
     double Kbc, double Kbd, double Kcd
@@ -36 +14 @@
 #if 0  // Sasview defaults
   if (icase <= 1) {
-    Na=Nb=1000.0;
-    Phia=Phib=0.0000001;
+    N[0]=N[1]=1000.0;
+    Phi[0]=Phi[1]=0.0000001;
     Kab=Kac=Kad=Kbc=Kbd=-0.0004;
-    La=Lb=1e-12;
-    va=vb=100.0;
-    ba=bb=5.0;
+    L[0]=L[1]=1e-12;
+    v[0]=v[1]=100.0;
+    b[0]=b[1]=5.0;
   } else if (icase <= 4) {
-    Phia=0.0000001;
+    Phi[0]=0.0000001;
     Kab=Kac=Kad=-0.0004;
-    La=1e-12;
-    va=100.0;
-    ba=5.0;
+    L[0]=1e-12;
+    v[0]=100.0;
+    b[0]=5.0;
   }
 #else
   if (icase <= 1) {
-    Na=Nb=0.0;
-    Phia=Phib=0.0;
+    N[0]=N[1]=0.0;
+    Phi[0]=Phi[1]=0.0;
     Kab=Kac=Kad=Kbc=Kbd=0.0;
-    La=Lb=Ld;
-    va=vb=vd;
-    ba=bb=0.0;
+    L[0]=L[1]=L[3];
+    v[0]=v[1]=v[3];
+    b[0]=b[1]=0.0;
   } else if (icase <= 4) {
-    Na = 0.0;
-    Phia=0.0;
+    N[0] = 0.0;
+    Phi[0]=0.0;
     Kab=Kac=Kad=0.0;
-    La=Ld;
-    va=vd;
-    ba=0.0;
+    L[0]=L[3];
+    v[0]=v[3];
+    b[0]=0.0;
   }
 #endif
 
-  const double Xa = q*q*ba*ba*Na/6.0;
-  const double Xb = q*q*bb*bb*Nb/6.0;
-  const double Xc = q*q*bc*bc*Nc/6.0;
-  const double Xd = q*q*bd*bd*Nd/6.0;
+  const double Xa = q*q*b[0]*b[0]*N[0]/6.0;
+  const double Xb = q*q*b[1]*b[1]*N[1]/6.0;
+  const double Xc = q*q*b[2]*b[2]*N[2]/6.0;
+  const double Xd = q*q*b[3]*b[3]*N[3]/6.0;
 
   // limit as Xa goes to 0 is 1
@@ -98 +76 @@
 #if 0
   const double S0aa = icase<5
-                      ? 1.0 : Na*Phia*va*Paa;
+                      ? 1.0 : N[0]*Phi[0]*v[0]*Paa;
   const double S0bb = icase<2
-                      ? 1.0 : Nb*Phib*vb*Pbb;
-  const double S0cc = Nc*Phic*vc*Pcc;
-  const double S0dd = Nd*Phid*vd*Pdd;
+                      ? 1.0 : N[1]*Phi[1]*v[1]*Pbb;
+  const double S0cc = N[2]*Phi[2]*v[2]*Pcc;
+  const double S0dd = N[3]*Phi[3]*v[3]*Pdd;
   const double S0ab = icase<8
-                      ? 0.0 : sqrt(Na*va*Phia*Nb*vb*Phib)*Pa*Pb;
+                      ? 0.0 : sqrt(N[0]*v[0]*Phi[0]*N[1]*v[1]*Phi[1])*Pa*Pb;
   const double S0ac = icase<9
-                      ? 0.0 : sqrt(Na*va*Phia*Nc*vc*Phic)*Pa*Pc*exp(-Xb);
+                      ? 0.0 : sqrt(N[0]*v[0]*Phi[0]*N[2]*v[2]*Phi[2])*Pa*Pc*exp(-Xb);
   const double S0ad = icase<9
-                      ? 0.0 : sqrt(Na*va*Phia*Nd*vd*Phid)*Pa*Pd*exp(-Xb-Xc);
+                      ? 0.0 : sqrt(N[0]*v[0]*Phi[0]*N[3]*v[3]*Phi[3])*Pa*Pd*exp(-Xb-Xc);
   const double S0bc = (icase!=4 && icase!=7 && icase!= 9)
-                      ? 0.0 : sqrt(Nb*vb*Phib*Nc*vc*Phic)*Pb*Pc;
+                      ? 0.0 : sqrt(N[1]*v[1]*Phi[1]*N[2]*v[2]*Phi[2])*Pb*Pc;
   const double S0bd = (icase!=4 && icase!=7 && icase!= 9)
-                      ? 0.0 : sqrt(Nb*vb*Phib*Nd*vd*Phid)*Pb*Pd*exp(-Xc);
+                      ? 0.0 : sqrt(N[1]*v[1]*Phi[1]*N[3]*v[3]*Phi[3])*Pb*Pd*exp(-Xc);
   const double S0cd = (icase==0 || icase==2 || icase==5)
-                      ? 0.0 : sqrt(Nc*vc*Phic*Nd*vd*Phid)*Pc*Pd;
+                      ? 0.0 : sqrt(N[2]*v[2]*Phi[2]*N[3]*v[3]*Phi[3])*Pc*Pd;
 #else  // sasview equivalent
-//printf("Xc=%g, S0cc=%g*%g*%g*%g\n",Xc,Nc,Phic,vc,Pcc);
-  double S0aa = Na*Phia*va*Paa;
-  double S0bb = Nb*Phib*vb*Pbb;
-  double S0cc = Nc*Phic*vc*Pcc;
-  double S0dd = Nd*Phid*vd*Pdd;
-  double S0ab = sqrt(Na*va*Phia*Nb*vb*Phib)*Pa*Pb;
-  double S0ac = sqrt(Na*va*Phia*Nc*vc*Phic)*Pa*Pc*exp(-Xb);
-  double S0ad = sqrt(Na*va*Phia*Nd*vd*Phid)*Pa*Pd*exp(-Xb-Xc);
-  double S0bc = sqrt(Nb*vb*Phib*Nc*vc*Phic)*Pb*Pc;
-  double S0bd = sqrt(Nb*vb*Phib*Nd*vd*Phid)*Pb*Pd*exp(-Xc);
-  double S0cd = sqrt(Nc*vc*Phic*Nd*vd*Phid)*Pc*Pd;
+//printf("Xc=%g, S0cc=%g*%g*%g*%g\n",Xc,N[2],Phi[2],v[2],Pcc);
+  double S0aa = N[0]*Phi[0]*v[0]*Paa;
+  double S0bb = N[1]*Phi[1]*v[1]*Pbb;
+  double S0cc = N[2]*Phi[2]*v[2]*Pcc;
+  double S0dd = N[3]*Phi[3]*v[3]*Pdd;
+  double S0ab = sqrt(N[0]*v[0]*Phi[0]*N[1]*v[1]*Phi[1])*Pa*Pb;
+  double S0ac = sqrt(N[0]*v[0]*Phi[0]*N[2]*v[2]*Phi[2])*Pa*Pc*exp(-Xb);
+  double S0ad = sqrt(N[0]*v[0]*Phi[0]*N[3]*v[3]*Phi[3])*Pa*Pd*exp(-Xb-Xc);
+  double S0bc = sqrt(N[1]*v[1]*Phi[1]*N[2]*v[2]*Phi[2])*Pb*Pc;
+  double S0bd = sqrt(N[1]*v[1]*Phi[1]*N[3]*v[3]*Phi[3])*Pb*Pd*exp(-Xc);
+  double S0cd = sqrt(N[2]*v[2]*Phi[2]*N[3]*v[3]*Phi[3])*Pc*Pd;
 switch(icase){
   case 0:
@@ -311 +289 @@
   // Note: 1e-13 to convert from fm to cm for scattering length
   const double sqrt_Nav=sqrt(6.022045e+23) * 1.0e-13;
-  const double Lad = icase<5 ? 0.0 : (La/va - Ld/vd)*sqrt_Nav;
-  const double Lbd = icase<2 ? 0.0 : (Lb/vb - Ld/vd)*sqrt_Nav;
-  const double Lcd = (Lc/vc - Ld/vd)*sqrt_Nav;
+  const double Lad = icase<5 ? 0.0 : (L[0]/v[0] - L[3]/v[3])*sqrt_Nav;
+  const double Lbd = icase<2 ? 0.0 : (L[1]/v[1] - L[3]/v[3])*sqrt_Nav;
+  const double Lcd = (L[2]/v[2] - L[3]/v[3])*sqrt_Nav;
 
   const double result=Lad*Lad*S11 + Lbd*Lbd*S22 + Lcd*Lcd*S33
@@ -321 +299 @@
 
 }
-
-double Iqxy(double qx, double qy,
-    double case_num,
-    double Na, double Phia, double va, double a_sld, double ba,
-    double Nb, double Phib, double vb, double b_sld, double bb,
-    double Nc, double Phic, double vc, double c_sld, double bc,
-    double Nd, double Phid, double vd, double d_sld, double bd,
-    double Kab, double Kac, double Kad,
-    double Kbc, double Kbd, double Kcd
-    )
-{
-    double q = sqrt(qx*qx + qy*qy);
-    return Iq(q,
-        case_num,
-        Na, Phia, va, a_sld, ba,
-        Nb, Phib, vb, b_sld, bb,
-        Nc, Phic, vc, c_sld, bc,
-        Nd, Phid, vd, d_sld, bd,
-        Kab, Kac, Kad,
-        Kbc, Kbd, Kcd);
-}

sasmodels/models/rpa.py

@@ -86 +86 @@
 #   ["name", "units", default, [lower, upper], "type","description"],
 parameters = [
-    ["case_num", CASES, 0, [0, 10], "", "Component organization"],
+    ["case_num", "", 1, CASES, "", "Component organization"],
 
-    ["Na", "", 1000.0, [1, inf], "", "Degree of polymerization"],
-    ["Phia", "", 0.25, [0, 1], "", "volume fraction"],
-    ["va", "mL/mol", 100.0, [0, inf], "", "specific volume"],
-    ["La", "fm", 10.0, [-inf, inf], "", "scattering length"],
-    ["ba", "Ang", 5.0, [0, inf], "", "segment length"],
-
-    ["Nb", "", 1000.0, [1, inf], "", "Degree of polymerization"],
-    ["Phib", "", 0.25, [0, 1], "", "volume fraction"],
-    ["vb", "mL/mol", 100.0, [0, inf], "", "specific volume"],
-    ["Lb", "fm", 10.0, [-inf, inf], "", "scattering length"],
-    ["bb", "Ang", 5.0, [0, inf], "", "segment length"],
-
-    ["Nc", "", 1000.0, [1, inf], "", "Degree of polymerization"],
-    ["Phic", "", 0.25, [0, 1], "", "volume fraction"],
-    ["vc", "mL/mol", 100.0, [0, inf], "", "specific volume"],
-    ["Lc", "fm", 10.0, [-inf, inf], "", "scattering length"],
-    ["bc", "Ang", 5.0, [0, inf], "", "segment length"],
-
-    ["Nd", "", 1000.0, [1, inf], "", "Degree of polymerization"],
-    ["Phid", "", 0.25, [0, 1], "", "volume fraction"],
-    ["vd", "mL/mol", 100.0, [0, inf], "", "specific volume"],
-    ["Ld", "fm", 10.0, [-inf, inf], "", "scattering length"],
-    ["bd", "Ang", 5.0, [0, inf], "", "segment length"],
+    ["N[4]", "", 1000.0, [1, inf], "", "Degree of polymerization"],
+    ["Phi[4]", "", 0.25, [0, 1], "", "volume fraction"],
+    ["v[4]", "mL/mol", 100.0, [0, inf], "", "specific volume"],
+    ["L[4]", "fm", 10.0, [-inf, inf], "", "scattering length"],
+    ["b[4]", "Ang", 5.0, [0, inf], "", "segment length"],
 
     ["Kab", "", -0.0004, [-inf, inf], "", "Interaction parameter"],

sasmodels/models/spherical_sld.py

@@ -170 +170 @@
 # pylint: disable=bad-whitespace, line-too-long
 #            ["name", "units", default, [lower, upper], "type", "description"],
-parameters = [["n_shells",         "",               1,      [0, 9],         "", "number of shells"],
+parameters = [["n",                "",               1,      [0, 9],         "", "number of shells"],
               ["radius_core",      "Ang",            50.0,   [0, inf],       "", "intern layer thickness"],
               ["sld_core",         "1e-6/Ang^2",     2.07,   [-inf, inf],    "", "sld function flat"],
@@ -192 +192 @@
 
 demo = dict(
-    n_shells=4,
+    n=4,
     scale=1.0,
     solvent_sld=1.0,

sasmodels/models/squarewell.py

@@ -123 +123 @@
 """
 
-Iqxy = """
-    return Iq(sqrt(qx*qx+qy*qy), IQ_PARAMETERS);
-    """
-
 # ER defaults to 0.0
 # VR defaults to 1.0

sasmodels/models/stickyhardsphere.py

@@ -171 +171 @@
 """
 
-Iqxy = """
-    return Iq(sqrt(qx*qx+qy*qy), IQ_PARAMETERS);
-    """
-
 # ER defaults to 0.0
 # VR defaults to 1.0

sasmodels/product.py

@@ -14 +14 @@
 
 from .core import call_ER_VR
-from .generate import process_parameters
 
 SCALE=0
@@ -58 +57 @@
     # Iq, Iqxy, form_volume, ER, VR and sesans
     model_info['composition'] = ('product', [p_info, s_info])
-    process_parameters(model_info)
     return model_info
 
@@ -93 +91 @@
         # a parameter map.
         par_map = {}
-        p_info = p_kernel.info['partype']
-        s_info = s_kernel.info['partype']
+        p_info = p_kernel.info['par_type']
+        s_info = s_kernel.info['par_type']
         vol_pars = set(p_info['volume'])
         if dim == '2d':

sasmodels/resolution.py

@@ -502 +502 @@
     from scipy.integrate import romberg
 
-    if any(k not in form.info['defaults'] for k in pars.keys()):
-        keys = set(form.info['defaults'].keys())
-        extra = set(pars.keys()) - keys
-        raise ValueError("bad parameters: [%s] not in [%s]"%
-                         (", ".join(sorted(extra)), ", ".join(sorted(keys))))
+    par_set = set([p.name for p in form.info['parameters'].call_parameters])
+    if any(k not in par_set for k in pars.keys()):
+        extra = set(pars.keys()) - par_set
+        raise ValueError("bad parameters: [%s] not in [%s]"
+                         % (", ".join(sorted(extra)),
+                            ", ".join(sorted(pars.keys()))))
 
     if np.isscalar(width):
@@ -556 +557 @@
     from scipy.integrate import romberg
 
-    if any(k not in form.info['defaults'] for k in pars.keys()):
-        keys = set(form.info['defaults'].keys())
-        extra = set(pars.keys()) - keys
-        raise ValueError("bad parameters: [%s] not in [%s]"%
-                         (", ".join(sorted(extra)), ", ".join(sorted(keys))))
+    par_set = set([p.name for p in form.info['parameters'].call_parameters])
+    if any(k not in par_set for k in pars.keys()):
+        extra = set(pars.keys()) - par_set
+        raise ValueError("bad parameters: [%s] not in [%s]"
+                         % (", ".join(sorted(extra)),
+                            ", ".join(sorted(pars.keys()))))
 
     _fn = lambda q, q0, dq: eval_form(q, form, pars)*gaussian(q, q0, dq)

sasmodels/sasview_model.py

@@ -26 +26 @@
 from . import custom
 from . import generate
+from . import weights
 
 def load_standard_models():
@@ -38 +39 @@
         try:
             models.append(_make_standard_model(name))
-        except:
+        except Exception:
             logging.error(traceback.format_exc())
     return models
@@ -84 +85 @@
         self._model = None
         model_info = self._model_info
+        parameters = model_info['parameters']
 
         self.name = model_info['name']
         self.description = model_info['description']
         self.category = None
-        self.multiplicity_info = None
-        self.is_multifunc = False
+        #self.is_multifunc = False
+        for p in parameters.kernel_parameters:
+            if p.is_control:
+                profile_axes = model_info['profile_axes']
+                self.multiplicity_info = [
+                    p.limits[1], p.name, p.choices, profile_axes[0]
+                    ]
+                break
+        else:
+            self.multiplicity_info = []
 
         ## interpret the parameters
@@ -96 +106 @@
         self.params = collections.OrderedDict()
         self.dispersion = dict()
-        partype = model_info['partype']
-
-        for p in model_info['parameters']:
+
+        self.orientation_params = []
+        self.magnetic_params = []
+        self.fixed = []
+        for p in parameters.user_parameters():
             self.params[p.name] = p.default
             self.details[p.name] = [p.units] + p.limits
-
-        for name in partype['pd-2d']:
-            self.dispersion[name] = {
-                'width': 0,
-                'npts': 35,
-                'nsigmas': 3,
-                'type': 'gaussian',
-            }
-
-        self.orientation_params = (
-            partype['orientation']
-            + [n + '.width' for n in partype['orientation']]
-            + partype['magnetic'])
-        self.magnetic_params = partype['magnetic']
-        self.fixed = [n + '.width' for n in partype['pd-2d']]
+            if p.polydisperse:
+                self.dispersion[p.name] = {
+                    'width': 0,
+                    'npts': 35,
+                    'nsigmas': 3,
+                    'type': 'gaussian',
+                }
+            if p.type == 'orientation':
+                self.orientation_params.append(p.name)
+                self.orientation_params.append(p.name+".width")
+                self.fixed.append(p.name+".width")
+            if p.type == 'magnetic':
+                self.orientation_params.append(p.name)
+                self.magnetic_params.append(p.name)
+                self.fixed.append(p.name+".width")
+
         self.non_fittable = []
 
@@ -234 +247 @@
         """
         # TODO: fix test so that parameter order doesn't matter
-        ret = ['%s.%s' % (d.lower(), p)
-               for d in self._model_info['partype']['pd-2d']
-               for p in ('npts', 'nsigmas', 'width')]
+        ret = ['%s.%s' % (p.name.lower(), ext)
+               for p in self._model_info['parameters'].user_parameters()
+               for ext in ('npts', 'nsigmas', 'width')
+               if p.polydisperse]
         #print(ret)
         return ret
@@ -309 +323 @@
             # Check whether we have a list of ndarrays [qx,qy]
             qx, qy = qdist
-            partype = self._model_info['partype']
-            if not partype['orientation'] and not partype['magnetic']:
+            if not self._model_info['parameters'].has_2d:
                 return self.calculate_Iq(np.sqrt(qx ** 2 + qy ** 2))
             else:
@@ -335 +348 @@
             self._model = core.build_model(self._model_info)
         q_vectors = [np.asarray(q) for q in args]
-        fn = self._model.make_kernel(q_vectors)
-        pars = [self.params[v] for v in fn.fixed_pars]
-        pd_pars = [self._get_weights(p) for p in fn.pd_pars]
-        result = fn(pars, pd_pars, self.cutoff)
-        fn.q_input.release()
-        fn.release()
+        kernel = self._model.make_kernel(q_vectors)
+        pairs = [self._get_weights(p)
+                 for p in self._model_info['parameters'].call_parameters]
+        details, weights, values = core.build_details(kernel, pairs)
+        result = kernel(details, weights, values, cutoff=self.cutoff)
+        kernel.q_input.release()
+        kernel.release()
         return result
 
@@ -415 +429 @@
         Return dispersion weights for parameter
         """
-        from . import weights
-        relative = self._model_info['partype']['pd-rel']
-        limits = self._model_info['limits']
-        dis = self.dispersion[par]
-        value, weight = weights.get_weights(
-            dis['type'], dis['npts'], dis['width'], dis['nsigmas'],
-            self.params[par], limits[par], par in relative)
-        return value, weight / np.sum(weight)
-
+        if par.polydisperse:
+            dis = self.dispersion[par.name]
+            value, weight = weights.get_weights(
+                dis['type'], dis['npts'], dis['width'], dis['nsigmas'],
+                self.params[par.name], par.limits, par.relative_pd)
+            return value, weight / np.sum(weight)
+        else:
+            return [self.params[par.name]], []
 
 def test_model():