ESS_GUIESS_GUI_DocsESS_GUI_batch_fittingESS_GUI_bumps_abstractionESS_GUI_iss1116ESS_GUI_iss879ESS_GUI_iss959ESS_GUI_openclESS_GUI_orderingESS_GUI_sync_sascalccostrafo411magnetic_scattrelease-4.1.1release-4.1.2release-4.2.2release_4.0.1ticket-1009ticket-1094-headlessticket-1242-2d-resolutionticket-1243ticket-1249ticket885unittest-saveload
Last change
on this file since c93122e was
79492222,
checked in by krzywon, 10 years ago
|
Changed the file and folder names to remove all SANS references.
|
-
Property mode set to
100644
|
File size:
1.8 KB
|
Line | |
---|
1 | #if !defined(HayterMSA_h) |
---|
2 | #define HayterMSA_h |
---|
3 | #include "parameters.hh" |
---|
4 | |
---|
5 | /** |
---|
6 | * Structure definition for screened Coulomb interaction |
---|
7 | */ |
---|
8 | //[PYTHONCLASS] = HayterMSAStructure |
---|
9 | //[DISP_PARAMS] = effect_radius |
---|
10 | //[DESCRIPTION] =<text>To calculate the structure factor (the Fourier transform of the |
---|
11 | // pair correlation function g(r)) for a system of |
---|
12 | // charged, spheroidal objects in a dielectric |
---|
13 | // medium. |
---|
14 | // When combined with an appropriate form |
---|
15 | // factor, this allows for inclusion of |
---|
16 | // the interparticle interference effects |
---|
17 | // due to screened coulomb repulsion between |
---|
18 | // charged particles. |
---|
19 | // (Note: charge > 0 required.) |
---|
20 | // |
---|
21 | // Ref: JP Hansen and JB Hayter, Molecular |
---|
22 | // Physics 46, 651-656 (1982). |
---|
23 | // |
---|
24 | // </text> |
---|
25 | //[FIXED]= effect_radius.width |
---|
26 | |
---|
27 | class HayterMSAStructure{ |
---|
28 | public: |
---|
29 | // Model parameters |
---|
30 | /// effetitve radius of particle [A] |
---|
31 | // [DEFAULT]=effect_radius=20.75 [A] |
---|
32 | Parameter effect_radius; |
---|
33 | |
---|
34 | /// charge |
---|
35 | // [DEFAULT]=charge= 19 |
---|
36 | Parameter charge; |
---|
37 | |
---|
38 | /// Volume fraction |
---|
39 | // [DEFAULT]=volfraction= 0.0192 |
---|
40 | Parameter volfraction; |
---|
41 | |
---|
42 | /// Temperature [K] |
---|
43 | // [DEFAULT]=temperature= 318.16 [K] |
---|
44 | Parameter temperature; |
---|
45 | |
---|
46 | /// Monovalent salt concentration [M] |
---|
47 | // [DEFAULT]=saltconc= 0 [M] |
---|
48 | Parameter saltconc; |
---|
49 | |
---|
50 | /// Dielectric constant of solvent |
---|
51 | // [DEFAULT]=dielectconst= 71.08 |
---|
52 | Parameter dielectconst; |
---|
53 | |
---|
54 | // Constructor |
---|
55 | HayterMSAStructure(); |
---|
56 | |
---|
57 | // Operators to get I(Q) |
---|
58 | double operator()(double q); |
---|
59 | double operator()(double qx, double qy); |
---|
60 | double calculate_ER(); |
---|
61 | double calculate_VR(); |
---|
62 | double evaluate_rphi(double q, double phi); |
---|
63 | }; |
---|
64 | |
---|
65 | #endif |
---|
Note: See
TracBrowser
for help on using the repository browser.