Changeset 93fbc34 in sasmodels for doc/guide/plugin.rst

Timestamp:

Dec 18, 2017 11:09:06 AM (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:

1941ec6, 7e6bc45e

Parents:

c654160 (diff), 9149238 (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 branch 'generic_integration_loop' into ticket-1043

File:

• doc/guide/plugin.rst (modified) (8 diffs)

doc/guide/plugin.rst

@@ -292 +292 @@
 **Note: The order of the parameters in the definition will be the order of the
 parameters in the user interface and the order of the parameters in Iq(),
-Iqxy() and form_volume(). And** *scale* **and** *background* **parameters are
-implicit to all models, so they do not need to be included in the parameter table.**
+Iqac(), Iqabc() and form_volume(). And** *scale* **and** *background*
+**parameters are implicit to all models, so they do not need to be included
+in the parameter table.**
 
 - **"name"** is the name of the parameter shown on the FitPage.
@@ -362 +363 @@
     scattered intensity.
 
-  - "volume" parameters are passed to Iq(), Iqxy(), and form_volume(), and
-    have polydispersity loops generated automatically.
-
-  - "orientation" parameters are only passed to Iqxy(), and have angular
-    dispersion.
+  - "volume" parameters are passed to Iq(), Iqac(), Iqabc() and form_volume(),
+    and have polydispersity loops generated automatically.
+
+  - "orientation" parameters are not passed, but instead are combined with
+    orientation dispersity to translate *qx* and *qy* to *qa*, *qb* and *qc*.
+    These parameters should appear at the end of the table with the specific
+    names *theta*, *phi* and for asymmetric shapes *psi*, in that order.
 
 Some models will have integer parameters, such as number of pearls in the
@@ -419 +422 @@
 That is, the individual models do not need to include polydispersity
 calculations, but instead rely on numerical integration to compute the
-appropriately smeared pattern.   Angular dispersion values over polar angle
-$\theta$ requires an additional $\cos \theta$ weighting due to decreased
-arc length for the equatorial angle $\phi$ with increasing latitude.
+appropriately smeared pattern.
 
 Python Models
@@ -468 +469 @@
 barbell).  If I(q; pars) is NaN for any $q$, then those parameters will be
 ignored, and not included in the calculation of the weighted polydispersity.
-
-Similar to *Iq*, you can define *Iqxy(qx, qy, par1, par2, ...)* where the
-parameter list includes any orientation parameters.  If *Iqxy* is not defined,
-then it will default to *Iqxy = Iq(sqrt(qx**2+qy**2), par1, par2, ...)*.
 
 Models should define *form_volume(par1, par2, ...)* where the parameter
@@ -497 +494 @@
     }
 
-*Iqxy* is similar to *Iq*, except it uses parameters *qx, qy* instead of *q*,
-and it includes orientation parameters.
-
 *form_volume* defines the volume of the shape. As in python models, it
 includes only the volume parameters.
 
-*Iqxy* will default to *Iq(sqrt(qx**2 + qy**2), par1, ...)* and
-*form_volume* will default to 1.0.
-
 **source=['fn.c', ...]** includes the listed C source files in the
-program before *Iq* and *Iqxy* are defined. This allows you to extend the
-library of C functions available to your model.
+program before *Iq* and *form_volume* are defined. This allows you to
+extend the library of C functions available to your model.
+
+*c_code* includes arbitrary C code into your kernel, which can be
+handy for defining helper functions for *Iq* and *form_volume*. Note that
+you can put the full function definition for *Iq* and *form_volume*
+(include function declaration) into *c_code* as well, or put them into an
+external C file and add that file to the list of sources.
 
 Models are defined using double precision declarations for the
@@ -532 +529 @@
 
     #define INVALID(v) (v.bell_radius < v.radius)
+
+The INVALID define can go into *Iq*, or *c_code*, or an external C file
+listed in *source*.
+
+Oriented Shapes
+...............
+
+If the scattering is dependent on the orientation of the shape, then you
+will need to include *orientation* parameters *theta*, *phi* and *psi*
+at the end of the parameter table.  Shape orientation uses *a*, *b* and *c*
+axes, corresponding to the *x*, *y* and *z* axes in the laboratory coordinate
+system, with *z* along the beam and *x*-*y* in the detector plane, with *x*
+horizontal and *y* vertical.  The *psi* parameter rotates the shape
+about its *c* axis, the *theta* parameter then rotates the *c* axis toward
+the *x* axis of the detector, then *phi* rotates the shape in the detector
+plane.  (Prior to these rotations, orientation dispersity will be applied
+as roll-pitch-yaw, rotating *c*, then *b* then *a* in the shape coordinate
+system.)  A particular *qx*, *qy* point on the detector, then corresponds
+to *qa*, *qb*, *qc* with respect to the shape.
+
+The oriented C model is called as *Iqabc(qa, qb, qc, par1, par2, ...)* where
+*par1*, etc. are the parameters to the model.  If the shape is rotationally
+symmetric about *c* then *psi* is not needed, and the model is called
+as *Iqac(qab, qc, par1, par2, ...)*.  In either case, the orientation
+parameters are not included in the function call.
+
+For 1D oriented shapes, an integral over all angles is usually needed for
+the *Iq* function. Given symmetry and the substitution $u = \cos(\alpha)$,
+$du = -\sin(\alpha)\,d\alpha$ this becomes
+
+.. math::
+
+    I(q) &= \frac{1}{4\pi} \int_{-\pi/2}^{pi/2} \int_{-pi}^{pi}
+            F(q_a, q_b, q_c)^2 \sin(\alpha)\,d\beta\,d\alpha \\
+        &= \frac{8}{4\pi} \int_{0}^{pi/2} \int_{0}^{\pi/2}
+            F^2 \sin(\alpha)\,d\beta\,d\alpha \\
+        &= \frac{8}{4\pi} \int_1^0 \int_{0}^{\pi/2} - F^2 \,d\beta\,du \\
+        &= \frac{8}{4\pi} \int_0^1 \int_{0}^{\pi/2} F^2 \,d\beta\,du
+
+for
+
+.. math::
+
+    q_a &= q \sin(\alpha)\sin(\beta) = q \sqrt{1-u^2} \sin(\beta) \\
+    q_b &= q \sin(\alpha)\cos(\beta) = q \sqrt{1-u^2} \cos(\beta) \\
+    q_c &= q \cos(\alpha) = q u
+
+Using the $z, w$ values for Gauss-Legendre integration in "lib/gauss76.c", the
+numerical integration is then::
+
+    double outer_sum = 0.0;
+    for (int i = 0; i < GAUSS_N; i++) {
+        const double cos_alpha = 0.5*GAUSS_Z[i] + 0.5;
+        const double sin_alpha = sqrt(1.0 - cos_alpha*cos_alpha);
+        const double qc = cos_alpha * q;
+        double inner_sum = 0.0;
+        for (int j = 0; j < GAUSS_N; j++) {
+            const double beta = M_PI_4 * GAUSS_Z[j] + M_PI_4;
+            double sin_beta, cos_beta;
+            SINCOS(beta, sin_beta, cos_beta);
+            const double qa = sin_alpha * sin_beta * q;
+            const double qb = sin_alpha * cos_beta * q;
+            const double form = Fq(qa, qb, qc, ...);
+            inner_sum += GAUSS_W[j] * form * form;
+        }
+        outer_sum += GAUSS_W[i] * inner_sum;
+    }
+    outer_sum *= 0.25; // = 8/(4 pi) * outer_sum * (pi/2) / 4
+
+The *z* values for the Gauss-Legendre integration extends from -1 to 1, so
+the double sum of *w[i]w[j]* explains the factor of 4.  Correcting for the
+average *dz[i]dz[j]* gives $(1-0) \cdot (\pi/2-0) = \pi/2$.  The $8/(4 \pi)$
+factor comes from the integral over the quadrant.  With less symmetry (eg.,
+in the bcc and fcc paracrystal models), then an integral over the entire
+sphere may be necessary.
+
+For simpler models which are rotationally symmetric a single integral
+suffices:
+
+.. math::
+
+    I(q) &= \frac{1}{\pi}\int_{-\pi/2}^{\pi/2}
+            F(q_{ab}, q_c)^2 \sin(\alpha)\,d\alpha/\pi \\
+        &= \frac{2}{\pi} \int_0^1 F^2\,du
+
+for
+
+.. math::
+
+    q_{ab} &= q \sin(\alpha) = q \sqrt{1 - u^2} \\
+    q_c &= q \cos(\alpha) = q u
+
+
+with integration loop::
+
+    double sum = 0.0;
+    for (int i = 0; i < GAUSS_N; i++) {
+        const double cos_alpha = 0.5*GAUSS_Z[i] + 0.5;
+        const double sin_alpha = sqrt(1.0 - cos_alpha*cos_alpha);
+        const double qab = sin_alpha * q;
+        const double qc = cos_alpha * q;
+        const double form = Fq(qab, qc, ...);
+        sum += GAUSS_W[j] * form * form;
+    }
+    sum *= 0.5; // = 2/pi * sum * (pi/2) / 2
+
+Magnetism
+.........
+
+Magnetism is supported automatically for all shapes by modifying the
+effective SLD of particle according to the Halpern-Johnson vector
+describing the interaction between neutron spin and magnetic field.  All
+parameters marked as type *sld* in the parameter table are treated as
+possibly magnetic particles with magnitude *M0* and direction
+*mtheta* and *mphi*.  Polarization parameters are also provided
+automatically for magnetic models to set the spin state of the measurement.
+
+For more complicated systems where magnetism is not uniform throughout
+the individual particles, you will need to write your own models.
+You should not mark the nuclear sld as type *sld*, but instead leave
+them unmarked and provide your own magnetism and polarization parameters.
+For 2D measurements you will need $(q_x, q_y)$ values for the measurement
+to compute the proper magnetism and orientation, which you can implement
+using *Iqxy(qx, qy, par1, par2, ...)*.
 
 Special Functions
@@ -796 +917 @@
 show a 50x improvement or more over the equivalent pure python model.
 
-External C Models
-.................
-
-External C models are very much like embedded C models, except that
-*Iq*, *Iqxy* and *form_volume* are defined in an external source file
-loaded using the *source=[...]* statement. You need to supply the function
-declarations for each of these that you need instead of building them
-automatically from the parameter table.
-
 
 .. _Form_Factors:
@@ -1006 +1118 @@
 variable name *Rg* for example because $R_g$ is the right name for the model
 parameter then ignore the lint errors.  Also, ignore *missing-docstring*
-for standard model functions *Iq*, *Iqxy*, etc.
+for standard model functions *Iq*, *Iqac*, etc.
 
 We will have delinting sessions at the SasView Code Camps, where we can