maxsub.hh File Reference

ab-initio fragment assembly protocol for proteins More...

#include <ObjexxFCL/ObjexxFCL.hh>
#include <numeric/model_quality/rms.hh>
#include <numeric/model_quality/RmsData.hh>
#include <utility/vector1.hh>

Namespaces
	numeric
	Unit headers.
	numeric::model_quality

Functions
void	numeric::model_quality::maxsub (int &nsup, FArray1A_double xe, FArray1A_double xp, double &rms, double &psi, int &nali, double &zscore, double &evalue, double &score, double rmstol, double distance_tolerance)
	identify the largest subset of CA atoms of a model that superimposes "well" (under certain rms cutoff) over the experimental structure More...
double	numeric::model_quality::erfcc (double x)
void	numeric::model_quality::COMAS (FArray1A< double > C, FArray1A< double > WT, int NAT, double &XC, double &YC, double &ZC)

Detailed Description

ab-initio fragment assembly protocol for proteins

Detailed: Routines for calculating maxsub-based structural quality scores. Based on code originally

written by Charlie Strauss for rosetta++, ported over by James Thompson.

Author

James Thompson