C++ (Cpp) Topology::GetVDWdepth Examples

Example #1

File: Ewald.cpp Project: Amber-MD/cpptraj

void Ewald::CalculateC6params(Topology const& topIn, AtomMask const& maskIn) {
  Cparam_.clear();
  if (lw_coeff_ > 0.0) {
    for (AtomMask::const_iterator atom = maskIn.begin(); atom != maskIn.end(); ++atom)
    {
      double rmin = topIn.GetVDWradius( *atom );
      double eps  = topIn.GetVDWdepth( *atom );
      Cparam_.push_back( 8.0 * (rmin*rmin*rmin) * sqrt(2 * eps) );
      if (debug_ > 0)
        mprintf("DEBUG: C6 param atom %8i = %16.8f\n", *atom+1, Cparam_.back());
    }
  } else
    Cparam_.assign(maskIn.Nselected(), 0.0);
}