class rgpot::InputSpec

Overview

Move-only wrapper that creates non-owning DLPack tensors from raw CPU arrays. More…

#include <types.hpp>
 
class InputSpec {
public:
    // construction
 
    InputSpec(size_t n_atoms, double* pos, int* atmnrs, double* box);
    InputSpec(std::vector<double>& positions, std::vector<int>& atmnrs, double* box);
    InputSpec(InputSpec&& other);
    InputSpec(const InputSpec&);
    ~InputSpec();
 
    // methods
 
    InputSpec& operator=(InputSpec&& other);
    InputSpec& operator=(const InputSpec&);
    const rgpot_force_input_t& c_struct() const;
    size_t n_atoms() const;
};

Detailed Documentation

Move-only wrapper that creates non-owning DLPack tensors from raw CPU arrays.

Wraps rgpot_force_input_t. The constructor calls rgpot_force_input_create() which creates non-owning DLPack tensors wrapping the caller’s buffers. The destructor calls rgpot_force_input_free() to release the tensor metadata (NOT the underlying data).

Example

double pos[] = {0,0,0, 1,0,0};
int    atm[] = {1, 1};
double box[] = {10,0,0, 0,10,0, 0,0,10};
rgpot::InputSpec input(2, pos, atm, box);

Construction

InputSpec(size_t n_atoms, double* pos, int* atmnrs, double* box)

Construct from raw arrays (data is borrowed, not copied).

Parameters:

n_atoms	Number of atoms in the configuration.
pos	Flat position array ```` [n_atoms*3], row-major xyz.
atmnrs	Atomic number array ```` [n_atoms].
box	Flat 3x3 cell matrix ```` [9], row-major.

InputSpec(std::vector<double>& positions, std::vector<int>& atmnrs, double* box)

Construct from STL containers and a flat box pointer.

Note

The vectors must outlive this InputSpec since the tensors borrow their data.

Parameters:

positions	Flat position vector; size must be a multiple of 3.
atmnrs	Atomic number vector.
box	Flat 3x3 cell matrix ```` [9], row-major.

Methods

const rgpot_force_input_t& c_struct() const

Access the underlying C struct.

Returns:

Const reference to the wrapped rgpot_force_input_t.

size_t n_atoms() const

Returns the number of atoms.

Returns:

Atom count.