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#define BUILD_NMOL_PARTICLE 5 |
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< |
namespace IHATECPP{ |
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< |
struct Mols |
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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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class nanoBuilder{ |
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public: |
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nanoBuilder(int thisIsRandom, int thisHasVacancies,int thisLatticeType, |
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< |
double thisParticleRadius, double thisCoreRadius, |
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double thisVacancyFraction,double thisVacancyRadius, |
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< |
double thisLatticeSpacing, |
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< |
double solute_x, int &hasError); |
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> |
nanoBuilder(int &hasError); |
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~nanoBuilder(); |
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int buildNanoParticle(void); |
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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<IHATECPP::Mols> moleculeVector; |
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> |
std::vector<nano::Mols> moleculeVector; |
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std::vector<int> vacancyInterface; |
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< |
IHATECPP::Mols myMol; |
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> |
nano::Mols myMol; |
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MoleculeStamp* coreStamp; |
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MoleculeStamp* shellStamp; |
