PNearCalculator.cc File Reference

A class to compute P_Near and DG_folding. More...

#include <protocols/cyclic_peptide_predict/PNearCalculator.hh>
#include <basic/Tracer.hh>
#include <utility/pointer/memory.hh>
#include <cmath>

Namespaces
	protocols
	The instance of Loops contained by AbrelaxApplication should be replaced by a LoopsOP.
	protocols::cyclic_peptide_predict

Functions
static basic::Tracer	TR ("protocols.cyclic_peptide_predict.PNearCalculator")

Detailed Description

A class to compute P_Near and DG_folding.

PNear = sum_i( exp(-(rmsd_i/lambda_i)^2 * exp(-E_i/kbt) ) / sum_j( -exp(-E_j/kbt) ). DG_folding = -kbt*ln( PNear/( 1 - PNear ) )

Author

Vikram K. Mulligan (vmull.nosp@m.igan.nosp@m.@flat.nosp@m.iron.nosp@m.insti.nosp@m.tute.nosp@m..org)

Function Documentation

static basic::Tracer TR ( "protocols.cyclic_peptide_predict.PNearCalculator"  )

static