VinaLC: Parallel Molecular Docking Program |
Biochemical and Biophysical Systems Group |
#include <quasi_newton.h>
Public Member Functions | |
quasi_newton () | |
void | operator() (model &m, const precalculate &p, const igrid &ig, output_type &out, change &g, const vec &v) const |
Public Attributes | |
unsigned | max_steps |
fl | average_required_improvement |
|
inline |
void quasi_newton::operator() | ( | model & | m, |
const precalculate & | p, | ||
const igrid & | ig, | ||
output_type & | out, | ||
change & | g, | ||
const vec & | v | ||
) | const |
References average_required_improvement, bfgs(), output_type::c, output_type::e, and max_steps.
unsigned quasi_newton::max_steps |
Referenced by operator()(), monte_carlo::operator()(), manifold::operator()(), refine_structure(), and monte_carlo::single_run().
fl quasi_newton::average_required_improvement |
Referenced by operator()().