1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
|
// ************************************************************************************************
//
// BornAgain: simulate and fit reflection and scattering
//
//! @file Sample/StandardSample/MesocrystalBuilder.cpp
//! @brief Implements class MesocrystalBuilder.
//!
//! @homepage http://www.bornagainproject.org
//! @license GNU General Public License v3 or higher (see COPYING)
//! @copyright Forschungszentrum Jülich GmbH 2018
//! @authors Scientific Computing Group at MLZ (see CITATION, AUTHORS)
//
// ************************************************************************************************
#include "Sample/StandardSample/MesocrystalBuilder.h"
#include "Sample/Aggregate/ParticleLayout.h"
#include "Sample/HardParticle/Cylinder.h"
#include "Sample/HardParticle/Polyhedra.h"
#include "Sample/HardParticle/Sphere.h"
#include "Sample/Lattice/Lattice3D.h"
#include "Sample/Multilayer/Layer.h"
#include "Sample/Multilayer/Sample.h"
#include "Sample/Particle/Crystal.h"
#include "Sample/Particle/Mesocrystal.h"
#include "Sample/Particle/Particle.h"
#include "Sample/StandardSample/ReferenceMaterials.h"
Sample* ExemplarySamples::createMesocrystal()
{
// mesocrystal lattice
R3 lattice_basis_a(5.0, 0.0, 0.0);
R3 lattice_basis_b(0.0, 5.0, 0.0);
R3 lattice_basis_c(0.0, 0.0, 5.0);
Lattice3D lattice(lattice_basis_a, lattice_basis_b, lattice_basis_c);
// spherical particle that forms the base of the mesocrystal
Sphere sphere_ff(2.0);
Particle sphere(refMat::Particle, sphere_ff);
// crystal structure
Crystal crystal(sphere, lattice);
// mesocrystal
Cylinder meso_ff(20.0, 50.0);
Mesocrystal meso(crystal, meso_ff);
ParticleLayout particle_layout;
particle_layout.addParticle(meso);
particle_layout.setTotalParticleSurfaceDensity(0.001);
Layer vacuum_layer(refMat::Vacuum);
vacuum_layer.addLayout(particle_layout);
Layer substrate_layer(refMat::Substrate);
auto* sample = new Sample;
sample->addLayer(vacuum_layer);
sample->addLayer(substrate_layer);
return sample;
}
Sample* ExemplarySamples::createMesocrystalPlus()
{
int n = 3;
double L = 10.0;
double R = 4.0;
// mesocrystal lattice
R3 lattice_basis_a(L, 0.0, 0.0);
R3 lattice_basis_b(0.0, L, 0.0);
R3 lattice_basis_c(0.0, 0.0, L);
Lattice3D lattice(lattice_basis_a, lattice_basis_b, lattice_basis_c);
// spherical particle that forms the base of the mesocrystal
Sphere sphere_ff(R);
Particle sphere(refMat::Particle, sphere_ff);
// crystal structure
Crystal crystal(sphere, lattice);
// mesocrystal
double size = L * (n - 1) + 2 * R;
Cylinder meso_ff(size / 2, size);
Mesocrystal meso(crystal, meso_ff);
ParticleLayout particle_layout;
particle_layout.addParticle(meso);
Layer vacuum_layer(refMat::Vacuum);
vacuum_layer.addLayout(particle_layout);
Layer substrate_layer(refMat::Substrate);
auto* sample = new Sample;
sample->addLayer(vacuum_layer);
sample->addLayer(substrate_layer);
return sample;
}
|
