/** 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;
}
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());
}