utils/sysbuilder/nanoBuilder.hpp

#ifndef __NANOBUILDER_H__
#define __NANOBUILDER_H__

#include <vector>

#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{
  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:	678
Committed:	Mon Aug 11 22:12:31 2003 UTC (22 years, 2 months ago) by chuckv
File size:	2117 byte(s)
Log Message:	Arranged sysbuilder into a subdirectory. Fixed some of sysbuilder to work with new atom allocation in libmdtools.
#	Content
1	#ifndef __NANOBUILDER_H__
2	#define __NANOBUILDER_H__
3
4	#include <vector>
5
6	#define DEFAULT 1
7	#define BUILD_CORE_SHELL 2
8	#define BUILD_CORE_SHELL_VACANCY 3
9	#define BUILD_RANDOM_PARTICLE 4
10	#define BUILD_NMOL_PARTICLE 5
11
12
13	namespace nano{
14	struct Mols
15	{
16	double pos[3]; // Center of Molecule position
17	MoleculeStamp* myStamp;
18	int isCore;
19	int isShell;
20	int isVacancy;
21	};
22	};
23
24
25
26	// returns 1 if successful, 0 otherwise
27	class nanoBuilder{
28
29	public:
30	nanoBuilder(int &hasError);
31	~nanoBuilder();
32
33	int buildNanoParticle(void);
34
35
36	private:
37
38	//Support Fncs.
39	int sanityCheck( void );
40	void buildVacancies(void);
41	void orientationMunger(double A[3][3]);
42	void placeRandom(int totalMol);
43	// Builder Fncs
44	void buildWithVacancies(double dist, double pos[3]);
45	void buildRandomlyMixed(double dist, double pos[3]);
46	void buildWithCoreShell(double dist,double pos[3]);
47	void buildNmolParticle(double dist, double pos[3]);
48
49	//Logicals
50	int isRandom;
51	int hasVacancies;
52	int latticeType;
53	int buildNmol;
54	int buildType;
55	int coreHasOrientation;
56	int shellHasOrientation;
57
58	// Int values
59	int nVacancies;
60	int nInterface;
61	int nCells;
62	int nMol;
63	int nCoreModelAtoms; // Number of atoms in Core model
64	int nShellModelAtoms; // Number of atoms in Shell model
65	int moleculeCount;
66	int coreAtomCount; // Count number of core atoms in system.
67	int shellAtomCount; // Count number of shell atoms in system.
68	int atomCount;
69	int totalMolecules; // Total number of molecules
70	int nCoreMolecules; // Total number of core molecules.
71	int nShellMolecules; // Total number of shell molecules.
72	int maxModelNatoms;
73	double particleRadius;
74	double coreRadius;
75	double vacancyFraction;
76	double vacancyRadius;
77	double shellRadius;
78	double latticeSpacing;
79	double soluteX; //Mole fraction for randomly mixed nanoparticle.
80
81	//Vector to store atoms while were building nanoparticle.
82	std::vector<nano::Mols> moleculeVector;
83	std::vector<int> vacancyInterface;
84
85
86	nano::Mols myMol;
87
88	MoleculeStamp* coreStamp;
89	MoleculeStamp* shellStamp;
90
91
92
93
94	};
95
96
97
98	#endif // __NANOBUILDER_H__