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, 2 months ago) by chuckv
File size:	2105 byte(s)
Log Message:	added a nanoSysBuilder that takes different cmd line arguments.
#	User	Rev	Content
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	chuckv	598	namespace nano{
12			typedef struct Mols
13	chuckv	589	{
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	chuckv	598	nanoBuilder(int &hasError);
29	chuckv	589	~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	chuckv	598	std::vector<nano::Mols> moleculeVector;
81	chuckv	589	std::vector<int> vacancyInterface;
82
83
84	chuckv	598	nano::Mols myMol;
85	chuckv	589
86			MoleculeStamp* coreStamp;
87			MoleculeStamp* shellStamp;
88
89
90
91
92			};
93
94
95
96			#endif // __NANOBUILDER_H__