Changeset eb63414 in sasmodels for sasmodels/models/rpa.py

Timestamp:

Mar 7, 2017 12:04:48 PM (7 years ago)

Author:

Paul Kienzle <pkienzle@…>

Branches:

master, core_shell_microgels, costrafo411, magnetic_model, ticket-1257-vesicle-product, ticket_1156, ticket_1265_superball, ticket_822_more_unit_tests

Children:

3a45c2c

Parents:

a57b31d (diff), 20c856a (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 'master' into ticket-815

File:

• sasmodels/models/rpa.py (modified) (7 diffs)

sasmodels/models/rpa.py

@@ -1 +1 @@
 r"""
+Definition
+----------
+
 Calculates the macroscopic scattering intensity for a multi-component
 homogeneous mixture of polymers using the Random Phase Approximation.
@@ -24 +27 @@
 Case 9: A-B-C-D tetra-block copolymer
 
-**NB: these case numbers are different from those in the NIST SANS package!**
+.. note::
+    These case numbers are different from those in the NIST SANS package!
 
-Only one case can be used at any one time.
+USAGE NOTES:
 
-The RPA (mean field) formalism only applies only when the multicomponent
-polymer mixture is in the homogeneous mixed-phase region.
-
-**Component D is assumed to be the "background" component (ie, all contrasts
-are calculated with respect to component D).** So the scattering contrast
-for a C/D blend = [SLD(component C) - SLD(component D)]\ :sup:`2`.
-
-Depending on which case is being used, the number of fitting parameters - the
-segment lengths (ba, bb, etc) and $\chi$ parameters (Kab, Kac, etc) - vary.
-The *scale* parameter should be held equal to unity.
-
-The input parameters are the degrees of polymerization, the volume fractions,
-the specific volumes, and the neutron scattering length densities for each
-component.
+* Only one case can be used at any one time.
+* The RPA (mean field) formalism only applies only when the multicomponent
+  polymer mixture is in the homogeneous mixed-phase region.
+* **Component D is assumed to be the "background" component (ie, all contrasts
+  are calculated with respect to component D).** So the scattering contrast
+  for a C/D blend = [SLD(component C) - SLD(component D)]\ :sup:`2`.
+* Depending on which case is being used, the number of fitting parameters can 
+  vary.  Note that in general the degrees of polymerization, the volume
+  fractions, the molar volumes, and the neutron scattering lengths for each
+  component are obtained from other methods and held fixed while the segment
+  lengths (b\ :sub:`a`, b\ :sub:`b`, etc) and $\chi$ parameters (K\ :sub:`ab`,
+  K\ :sub:`ac`, etc). The *scale* parameter should be held equal to unity.
 
 
@@ -47 +49 @@
 ----------
 
-A Z Akcasu, R Klein and B Hammouda, *Macromolecules*, 26 (1993) 4136
+.. [#] A Z Akcasu, R Klein and B Hammouda, *Macromolecules*, 26 (1993) 4136
 """
 
@@ -53 +55 @@
 
 name = "rpa"
-title = "Random Phase Approximation - unfinished work in progress"
+title = "Random Phase Approximation"
 description = """
 This formalism applies to multicomponent polymer mixtures in the
@@ -90 +92 @@
     ["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"],
+    ["v[4]", "mL/mol", 100.0, [0, inf], "", "molar volume"],
     ["L[4]", "fm", 10.0, [-inf, inf], "", "scattering length"],
     ["b[4]", "Ang", 5.0, [0, inf], "", "segment length"],
@@ -107 +109 @@
 
 control = "case_num"
-HIDE_NONE = set()
-HIDE_A = set("N1 Phi1 v1 L1 b1 K12 K13 K14".split())
+HIDE_ALL = set("Phi4".split())
+HIDE_A = set("N1 Phi1 v1 L1 b1 K12 K13 K14".split()).union(HIDE_ALL)
 HIDE_AB = set("N2 Phi2 v2 L2 b2 K23 K24".split()).union(HIDE_A)
 def hidden(case_num):
@@ -120 +122 @@
         return HIDE_A
     else:
-        return HIDE_NONE
+        return HIDE_ALL