Beispiel #1
0
/** Calculate unambiguous average dihedral angle (in degrees) by converting to 
  * cartesian coords using x = cos(theta), y = sin(theta), and:
  *   tan(avgtheta) = avgy / avgx = SUM[sin(theta)] / SUM[cos(theta)]
  * See Eq. 2 from Altis et al., J. Chem. Phys., 126 p. 244111 (2007).
  */
static double AvgCalc_Dih( DataSet_1D const& dsIn, ClusterDist::Cframes const& cframesIn,
                           double& sumx, double& sumy ) {
  sumy = 0.0;
  sumx = 0.0;
  // TODO: Convert angles to radians prior to this call?
  for (ClusterDist::Cframes_it frm = cframesIn.begin(); frm != cframesIn.end(); ++frm) {
    double theta = dsIn.Dval( *frm ) * Constants::DEGRAD;
    sumy += sin( theta );
    sumx += cos( theta );
  }
  return atan2(sumy, sumx) * Constants::RADDEG; 
}
Beispiel #2
0
static double AvgCalc_Std( DataSet_1D const& dsIn, ClusterDist::Cframes const& cframesIn ) {
  double val = 0.0;
  for (ClusterDist::Cframes_it frm = cframesIn.begin(); frm != cframesIn.end(); ++frm)
    val += dsIn.Dval( *frm );
  return (val / (double)cframesIn.size());
}