1 |
chuckv |
589 |
#ifndef __NANOBUILDER_H__ |
2 |
|
|
#define __NANOBUILDER_H__ |
3 |
|
|
|
4 |
|
|
#define DEFAULT 1 |
5 |
|
|
#define BUILD_CORE_SHELL 2 |
6 |
|
|
#define BUILD_CORE_SHELL_VACANCY 3 |
7 |
|
|
#define BUILD_RANDOM_PARTICLE 4 |
8 |
|
|
#define BUILD_NMOL_PARTICLE 5 |
9 |
|
|
|
10 |
|
|
|
11 |
|
|
namespace IHATECPP{ |
12 |
|
|
struct Mols |
13 |
|
|
{ |
14 |
|
|
double pos[3]; // Center of Molecule position |
15 |
|
|
MoleculeStamp* myStamp; |
16 |
|
|
int isCore; |
17 |
|
|
int isShell; |
18 |
|
|
int isVacancy; |
19 |
|
|
}; |
20 |
|
|
} |
21 |
|
|
|
22 |
|
|
|
23 |
|
|
|
24 |
|
|
// returns 1 if successful, 0 otherwise |
25 |
|
|
class nanoBuilder{ |
26 |
|
|
|
27 |
|
|
public: |
28 |
|
|
nanoBuilder(int thisIsRandom, int thisHasVacancies,int thisLatticeType, |
29 |
|
|
double thisParticleRadius, double thisCoreRadius, |
30 |
|
|
double thisVacancyFraction,double thisVacancyRadius, |
31 |
|
|
double thisLatticeSpacing, |
32 |
|
|
double solute_x, int &hasError); |
33 |
|
|
~nanoBuilder(); |
34 |
|
|
|
35 |
|
|
int buildNanoParticle(void); |
36 |
|
|
|
37 |
|
|
|
38 |
|
|
private: |
39 |
|
|
|
40 |
|
|
//Support Fncs. |
41 |
|
|
int sanityCheck( void ); |
42 |
|
|
void buildVacancies(void); |
43 |
|
|
void orientationMunger(double A[3][3]); |
44 |
|
|
void placeRandom(int totalMol); |
45 |
|
|
// Builder Fncs |
46 |
|
|
void buildWithVacancies(double dist, double pos[3]); |
47 |
|
|
void buildRandomlyMixed(double dist, double pos[3]); |
48 |
|
|
void buildWithCoreShell(double dist,double pos[3]); |
49 |
|
|
void buildNmolParticle(double dist, double pos[3]); |
50 |
|
|
|
51 |
|
|
//Logicals |
52 |
|
|
int isRandom; |
53 |
|
|
int hasVacancies; |
54 |
|
|
int latticeType; |
55 |
|
|
int buildNmol; |
56 |
|
|
int buildType; |
57 |
|
|
int coreHasOrientation; |
58 |
|
|
int shellHasOrientation; |
59 |
|
|
|
60 |
|
|
// Int values |
61 |
|
|
int nVacancies; |
62 |
|
|
int nInterface; |
63 |
|
|
int nCells; |
64 |
|
|
int nMol; |
65 |
|
|
int nCoreModelAtoms; // Number of atoms in Core model |
66 |
|
|
int nShellModelAtoms; // Number of atoms in Shell model |
67 |
|
|
int moleculeCount; |
68 |
|
|
int coreAtomCount; // Count number of core atoms in system. |
69 |
|
|
int shellAtomCount; // Count number of shell atoms in system. |
70 |
|
|
int atomCount; |
71 |
|
|
int totalMolecules; // Total number of molecules |
72 |
|
|
int nCoreMolecules; // Total number of core molecules. |
73 |
|
|
int nShellMolecules; // Total number of shell molecules. |
74 |
|
|
int maxModelNatoms; |
75 |
|
|
double particleRadius; |
76 |
|
|
double coreRadius; |
77 |
|
|
double vacancyFraction; |
78 |
|
|
double vacancyRadius; |
79 |
|
|
double shellRadius; |
80 |
|
|
double latticeSpacing; |
81 |
|
|
double soluteX; //Mole fraction for randomly mixed nanoparticle. |
82 |
|
|
|
83 |
|
|
//Vector to store atoms while were building nanoparticle. |
84 |
|
|
std::vector<IHATECPP::Mols> moleculeVector; |
85 |
|
|
std::vector<int> vacancyInterface; |
86 |
|
|
|
87 |
|
|
|
88 |
|
|
IHATECPP::Mols myMol; |
89 |
|
|
|
90 |
|
|
MoleculeStamp* coreStamp; |
91 |
|
|
MoleculeStamp* shellStamp; |
92 |
|
|
|
93 |
|
|
|
94 |
|
|
|
95 |
|
|
|
96 |
|
|
}; |
97 |
|
|
|
98 |
|
|
|
99 |
|
|
|
100 |
|
|
#endif // __NANOBUILDER_H__ |