OOPSE/utils/nanoBuilder.hpp

#ifndef __NANOBUILDER_H__
#define __NANOBUILDER_H__

#define DEFAULT 1
#define BUILD_CORE_SHELL 2
#define BUILD_CORE_SHELL_VACANCY 3
#define BUILD_RANDOM_PARTICLE 4
#define BUILD_NMOL_PARTICLE 5


namespace nano{
  typedef struct Mols
  {
    double pos[3]; // Center of Molecule position
    MoleculeStamp* myStamp;
    int isCore;
    int isShell;
    int isVacancy;
  };
}


// returns 1 if successful, 0 otherwise
class nanoBuilder{

public:
  nanoBuilder(int &hasError);
  ~nanoBuilder();

  int buildNanoParticle(void);

  
private: 

  //Support Fncs.
  int sanityCheck( void );
  void buildVacancies(void);
  void orientationMunger(double A[3][3]);
  void placeRandom(int totalMol);
  // Builder Fncs
  void buildWithVacancies(double dist, double pos[3]);
  void buildRandomlyMixed(double dist, double pos[3]);
  void buildWithCoreShell(double dist,double pos[3]);
  void buildNmolParticle(double dist, double pos[3]);

  //Logicals
  int isRandom;
  int hasVacancies;
  int latticeType;
  int buildNmol;
  int buildType;
  int coreHasOrientation;
  int shellHasOrientation;

  // Int values
  int nVacancies;
  int nInterface;
  int nCells;
  int nMol;
  int nCoreModelAtoms;  // Number of atoms in Core model
  int nShellModelAtoms; // Number of atoms in Shell model
  int moleculeCount;
  int coreAtomCount;  // Count number of core atoms in system.
  int shellAtomCount; // Count number of shell atoms in system.
  int atomCount;
  int totalMolecules; // Total number of molecules
  int nCoreMolecules; // Total number of core molecules.
  int nShellMolecules; // Total number of shell molecules.
  int maxModelNatoms;
  double particleRadius;
  double coreRadius;
  double vacancyFraction;
  double vacancyRadius;
  double shellRadius;
  double latticeSpacing;
  double soluteX; //Mole fraction for randomly mixed nanoparticle.

  //Vector to store atoms while were building nanoparticle.
  std::vector<nano::Mols> moleculeVector;
  std::vector<int> vacancyInterface;

  
  nano::Mols myMol;
  
  MoleculeStamp* coreStamp;
  MoleculeStamp* shellStamp;


};


#endif // __NANOBUILDER_H__
Revision:	598
Committed:	Mon Jul 14 21:35:45 2003 UTC (21 years, 9 months ago) by chuckv
File size:	2105 byte(s)
Log Message:	added a nanoSysBuilder that takes different cmd line arguments.
#	Content
1	#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 nano{
12	typedef 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 &hasError);
29	~nanoBuilder();
30
31	int buildNanoParticle(void);
32
33
34	private:
35
36	//Support Fncs.
37	int sanityCheck( void );
38	void buildVacancies(void);
39	void orientationMunger(double A[3][3]);
40	void placeRandom(int totalMol);
41	// Builder Fncs
42	void buildWithVacancies(double dist, double pos[3]);
43	void buildRandomlyMixed(double dist, double pos[3]);
44	void buildWithCoreShell(double dist,double pos[3]);
45	void buildNmolParticle(double dist, double pos[3]);
46
47	//Logicals
48	int isRandom;
49	int hasVacancies;
50	int latticeType;
51	int buildNmol;
52	int buildType;
53	int coreHasOrientation;
54	int shellHasOrientation;
55
56	// Int values
57	int nVacancies;
58	int nInterface;
59	int nCells;
60	int nMol;
61	int nCoreModelAtoms; // Number of atoms in Core model
62	int nShellModelAtoms; // Number of atoms in Shell model
63	int moleculeCount;
64	int coreAtomCount; // Count number of core atoms in system.
65	int shellAtomCount; // Count number of shell atoms in system.
66	int atomCount;
67	int totalMolecules; // Total number of molecules
68	int nCoreMolecules; // Total number of core molecules.
69	int nShellMolecules; // Total number of shell molecules.
70	int maxModelNatoms;
71	double particleRadius;
72	double coreRadius;
73	double vacancyFraction;
74	double vacancyRadius;
75	double shellRadius;
76	double latticeSpacing;
77	double soluteX; //Mole fraction for randomly mixed nanoparticle.
78
79	//Vector to store atoms while were building nanoparticle.
80	std::vector<nano::Mols> moleculeVector;
81	std::vector<int> vacancyInterface;
82
83
84	nano::Mols myMol;
85
86	MoleculeStamp* coreStamp;
87	MoleculeStamp* shellStamp;
88
89
90
91
92	};
93
94
95
96	#endif // __NANOBUILDER_H__