struct rgpot::ForceInput

Overview

Data structure containing input configuration for force calls. More…

#include 

struct ForceInput {
    // fields

    const size_t nAtoms;
    const double* pos;
    const int* atmnrs;
    const double* box;
};

Detailed Documentation

Data structure containing input configuration for force calls.

Fields

const size_t nAtoms

Total number of atoms in the system.

const double* pos

Pointer to the flat array of atomic positions.

const int* atmnrs

Pointer to the array of atomic numbers.

const double* box

Pointer to the 3x3 simulation cell matrix.