Collaboration diagram for Allegro:

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Public Member Functions
void	GetSQ_From_Cutoff ()

double	dot (double3 a, double3 b)

double	matrix_determinant (double *x)

void	inverse_matrix (double x, double *inverse_x)

__host__ double3	GetFractionalCoord (double *InverseCell, bool Cubic, double3 posvec)

__host__ double3	GetRealCoordFromFractional (double *Cell, bool Cubic, double3 s)

std::vector< std::string >	split (const std::string txt, char ch)

bool	caseInSensStringCompare (const std::string &str1, const std::string &str2)

void	Split_Tab_Space (std::vector< std::string > &termsScannedLined, std::string &str)

void	AllocateUCSpace (size_t comp)

void	GenerateUCBox (double *SuperCell, int3 Ncell)

void	CopyAtomsFromFirstUnitcell (Atoms &HostAtoms, size_t comp, int3 NSupercell, PseudoAtomDefinitions &PseudoAtoms, bool *ConsiderThisAdsorbateAtom)

void	ReadModel (std::string Name)

double	Predict ()

void	ReplicateAtomsPerComponent (size_t comp, bool Allocate)

void	GenerateReplicaCells (bool Allocate)

void	Get_Neighbor_List_Replica (bool Initialize)

void	Count_Edges_Replica (size_t compi, size_t compj, size_t i_start, size_t j_start, bool SameComponent)

void	Copy_To_Rigid_Framework_Edges (size_t NFrameworkAtom)

void	Copy_From_Rigid_Framework_Edges (size_t NFrameworkAtom)

void	WrapSuperCellAtomIntoUCBox (size_t comp)

double	MCEnergyWrapper (size_t comp, bool Initialize, double DNNEnergyConversion)

The documentation for this struct was generated from the following file:

Public Member Functions

Public Attributes