Method getK1

dscribe/ext/mbtr.cpp:12–57

}

void MBTR::getK1(py::array_t<double> &descriptor, const vector<int> &Z, const string &geomFunc, const string &weightFunc, const map<string, double> &parameters, double min, double max, double sigma, int n)
{
    // Create mutable and unchecked version
    auto descriptor_mu = descriptor.mutable_unchecked<1>();

    int nAtoms = Z.size();
    double dx = (max-min)/(n-1);
    double sigmasqrt2 = sigma*sqrt(2.0);
    double start = min-dx/2;

    for (int i = 0; i < nAtoms; ++i) {
        // Only consider atoms within the original cell
        if (i >= this->interactionLimit) {
            continue;
        }

        // Calculate geometry value
        double geom;
        if (geomFunc == "atomic_number") {
            geom = k1GeomAtomicNumber(i, Z);
        } else {
            throw invalid_argument("Invalid geometry function.");
        }

        // Calculate weight value
        double weight;
        if (weightFunc == "unity") {
            weight = k1WeightUnity(i);
        } else {
            throw invalid_argument("Invalid weighting function.");
        }

        // Calculate gaussian
        vector<double> gauss = gaussian(geom, weight, start, dx, sigmasqrt2, n);

        // Get the index of the present elements in the final vector
        int i_elem = Z[i];
        int i_index = this->atomicNumberToIndexMap.at(i_elem);
        int begin = i_index * n;
        int end = (i_index + 1) * n;

        for (int index = 0; index < n; ++index) {
            descriptor_mu[begin+index] += gauss[index];
        }
    }
}

void MBTR::getK2(py::array_t<double> &descriptor, py::array_t<double> &derivatives, bool return_descriptor, bool return_derivatives, const vector<int> &Z, const vector<vector<double>> &positions, const vector<vector<double>> &distances, const vector<vector<int>> &neighbours, const string &geomFunc, const string &weightFunc, const map<string, double> &parameters, double min, double max, double sigma, int n)
{