C++ (Cpp) Trajectory::GetNAtoms Examples

Example #1

File: Atomtype.cpp Project: wesbarnett/tpi

Atomtype::Atomtype(const Trajectory &trj, string name, float sig1, float eps1, float sig2, float eps2, float rc2, float epsfact)
{
    float eps = epsfact * sqrt(eps1 * eps2);
    float sig = 0.5 * (sig1 + sig2);
    c6 = 4.0 * eps * pow(sig, 6);
    c12 = 4.0 * eps * pow(sig, 12);
    this->name = name;
    rcut2 = rc2;
    float ri6 = 1.0/(pow(rc2,3));
    float ri3 = 1.0/(pow(sqrt(rc2),3));
    n = trj.GetNAtoms(this->name);
    tail_factor = 4.0/3.0 * M_PI * ri3*(1.0/3.0*c12*ri6 - c6);
    rcut2_8 = _mm256_set1_ps(rcut2);
    c12_8 = _mm256_set1_ps(c12);
    c6_8 = _mm256_set1_ps(c6);
}