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:	1447
Committed:	Fri Jul 30 21:01:35 2004 UTC (21 years, 3 months ago) by gezelter
File size:	2117 byte(s)
Log Message:	Initial import of OOPSE sources into cvs tree
#	User	Rev	Content
1	gezelter	1447	#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__