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#ifndef __NANOBUILDER_H__ |
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#define __NANOBUILDER_H__ |
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#define DEFAULT 1 |
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#define BUILD_CORE_SHELL 2 |
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#define BUILD_CORE_SHELL_VACANCY 3 |
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#define BUILD_RANDOM_PARTICLE 4 |
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#define BUILD_NMOL_PARTICLE 5 |
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namespace nano{ |
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typedef struct Mols |
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{ |
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double pos[3]; // Center of Molecule position |
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MoleculeStamp* myStamp; |
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int isCore; |
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int isShell; |
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int isVacancy; |
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}; |
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} |
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// returns 1 if successful, 0 otherwise |
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class nanoBuilder{ |
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public: |
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nanoBuilder(int &hasError); |
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~nanoBuilder(); |
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int buildNanoParticle(void); |
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private: |
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//Support Fncs. |
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int sanityCheck( void ); |
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void buildVacancies(void); |
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void orientationMunger(double A[3][3]); |
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void placeRandom(int totalMol); |
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// Builder Fncs |
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void buildWithVacancies(double dist, double pos[3]); |
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void buildRandomlyMixed(double dist, double pos[3]); |
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void buildWithCoreShell(double dist,double pos[3]); |
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void buildNmolParticle(double dist, double pos[3]); |
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//Logicals |
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int isRandom; |
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int hasVacancies; |
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int latticeType; |
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int buildNmol; |
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int buildType; |
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int coreHasOrientation; |
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int shellHasOrientation; |
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// Int values |
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int nVacancies; |
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int nInterface; |
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int nCells; |
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int nMol; |
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int nCoreModelAtoms; // Number of atoms in Core model |
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int nShellModelAtoms; // Number of atoms in Shell model |
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int moleculeCount; |
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int coreAtomCount; // Count number of core atoms in system. |
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int shellAtomCount; // Count number of shell atoms in system. |
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int atomCount; |
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int totalMolecules; // Total number of molecules |
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int nCoreMolecules; // Total number of core molecules. |
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int nShellMolecules; // Total number of shell molecules. |
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int maxModelNatoms; |
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double particleRadius; |
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double coreRadius; |
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double vacancyFraction; |
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double vacancyRadius; |
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double shellRadius; |
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double latticeSpacing; |
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double soluteX; //Mole fraction for randomly mixed nanoparticle. |
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//Vector to store atoms while were building nanoparticle. |
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std::vector<nano::Mols> moleculeVector; |
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std::vector<int> vacancyInterface; |
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nano::Mols myMol; |
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MoleculeStamp* coreStamp; |
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MoleculeStamp* shellStamp; |
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}; |
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#endif // __NANOBUILDER_H__ |