Rosetta Utilities  2014.35
Namespaces | Functions
distance_deriv.hh File Reference

inline function for computing f1/f2 derivatives for a function of a distance More...

#include <numeric/xyzVector.hh>

Namespaces

 numeric
 Unit headers.
 
 numeric::deriv
 

Functions

template<class P >
void numeric::deriv::distance_f1_f2_deriv (xyzVector< P > const &p1, xyzVector< P > const &p2, P &distance, xyzVector< P > &f1, xyzVector< P > &f2)
 Compute the f1/f2 derivative vectors for point p1 for a function F of the distance between p1 and p2. This function returns the distance which should be used to evaluate dF_ddist. dF_ddist should then be multiplied into both f1 and f2. The values of the output variables f1 and f2 are overwritten. More...
 

Detailed Description

inline function for computing f1/f2 derivatives for a function of a distance

Author
Phil Bradley did all the hard work deriving the math represented here.
Andrew Leaver-Fay copy-and-pasted Phil's code into this file from the AtomPairConstraint.cc file for general use.