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 IHATECPP{
  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 thisIsRandom, int thisHasVacancies,int thisLatticeType,
                double thisParticleRadius, double thisCoreRadius,
                double thisVacancyFraction,double thisVacancyRadius,
                double thisLatticeSpacing, 
                double solute_x, 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<IHATECPP::Mols> moleculeVector;
  std::vector<int> vacancyInterface;

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


};


#endif // __NANOBUILDER_H__
Revision:	589
Committed:	Thu Jul 10 19:53:50 2003 UTC (21 years, 9 months ago) by chuckv
File size:	2325 byte(s)
Log Message:	Added nanoBuilder and a general Lattice builder.
#	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 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__