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VinaLC: Parallel Molecular Docking Program |
Biochemical and Biophysical Systems Group |
#include "matrix.h"

Go to the source code of this file.
Typedefs | |
| typedef triangular_matrix< fl > | flmat |
Functions | |
| template<typename Change > | |
| void | minus_mat_vec_product (const flmat &m, const Change &in, Change &out) |
| template<typename Change > | |
| fl | scalar_product (const Change &a, const Change &b, sz n) |
| template<typename Change > | |
| bool | bfgs_update (flmat &h, const Change &p, const Change &y, const fl alpha) |
| template<typename F , typename Conf , typename Change > | |
| fl | line_search (F &f, sz n, const Conf &x, const Change &g, const fl f0, const Change &p, Conf &x_new, Change &g_new, fl &f1) |
| void | set_diagonal (flmat &m, fl x) |
| template<typename Change > | |
| void | subtract_change (Change &b, const Change &a, sz n) |
| template<typename F , typename Conf , typename Change > | |
| fl | bfgs (F &f, Conf &x, Change &g, const unsigned max_steps, const fl average_required_improvement, const sz over) |
| typedef triangular_matrix<fl> flmat |
| void minus_mat_vec_product | ( | const flmat & | m, |
| const Change & | in, | ||
| Change & | out | ||
| ) |
References triangular_matrix< T >::dim(), triangular_matrix< T >::index_permissive(), sum(), and VINA_FOR.
Referenced by bfgs(), and bfgs_update().


References VINA_FOR.
Referenced by bfgs(), bfgs_update(), and line_search().

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inline |
References triangular_matrix< T >::dim(), epsilon_fl, minus_mat_vec_product(), scalar_product(), VINA_FOR, and VINA_RANGE.
Referenced by bfgs().


| fl line_search | ( | F & | f, |
| sz | n, | ||
| const Conf & | x, | ||
| const Change & | g, | ||
| const fl | f0, | ||
| const Change & | p, | ||
| Conf & | x_new, | ||
| Change & | g_new, | ||
| fl & | f1 | ||
| ) |
References scalar_product(), and VINA_U_FOR.
Referenced by bfgs().


References triangular_matrix< T >::dim(), and VINA_FOR.
Referenced by bfgs().


| void subtract_change | ( | Change & | b, |
| const Change & | a, | ||
| sz | n | ||
| ) |
| fl bfgs | ( | F & | f, |
| Conf & | x, | ||
| Change & | g, | ||
| const unsigned | max_steps, | ||
| const fl | average_required_improvement, | ||
| const sz | over | ||
| ) |
References bfgs_update(), epsilon_fl, line_search(), minus_mat_vec_product(), scalar_product(), set_diagonal(), subtract_change(), and VINA_U_FOR.
Referenced by quasi_newton::operator()().

