VinaLC: Parallel Molecular Docking Program |
Biochemical and Biophysical Systems Group |
#include <grid.h>
Public Member Functions | |
grid () | |
grid (const grid_dims &gd) | |
void | init (const grid_dims &gd) |
vec | index_to_argument (sz x, sz y, sz z) const |
bool | initialized () const |
fl | evaluate (const vec &location, fl slope, fl c) const |
fl | evaluate (const vec &location, fl slope, fl c, vec &deriv) const |
Public Attributes | |
array3d< fl > | m_data |
Private Member Functions | |
fl | evaluate_aux (const vec &location, fl slope, fl v, vec *deriv) const |
template<class Archive > | |
void | serialize (Archive &ar, const unsigned version) |
Private Attributes | |
vec | m_init |
vec | m_range |
vec | m_factor |
vec | m_dim_fl_minus_1 |
vec | m_factor_inv |
Friends | |
class | boost::serialization::access |
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inline |
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inline |
void grid::init | ( | const grid_dims & | gd | ) |
References array3d< T >::dim0(), array3d< T >::dim1(), array3d< T >::dim2(), m_data, m_dim_fl_minus_1, m_factor, m_factor_inv, m_init, m_range, array3d< T >::resize(), and VINA_FOR.
Referenced by grid().
References m_factor_inv, and m_init.
Referenced by cache::populate().
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inline |
References array3d< T >::dim0(), array3d< T >::dim1(), array3d< T >::dim2(), and m_data.
Referenced by cache::eval(), and cache::eval_deriv().
References evaluate_aux().
Referenced by cache::eval(), and cache::eval_deriv().
References curl(), array3d< T >::dim(), elementwise_product(), epsilon_fl, m_data, m_dim_fl_minus_1, m_factor, m_factor_inv, m_init, and VINA_FOR.
Referenced by evaluate().
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inlineprivate |
References m_data, m_dim_fl_minus_1, m_factor, m_factor_inv, m_init, and m_range.
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friend |
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private |
Referenced by evaluate_aux(), index_to_argument(), init(), and serialize().
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private |
Referenced by init(), and serialize().
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private |
Referenced by evaluate_aux(), init(), and serialize().
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private |
Referenced by evaluate_aux(), init(), and serialize().
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private |
Referenced by evaluate_aux(), index_to_argument(), init(), and serialize().
Referenced by evaluate_aux(), init(), initialized(), cache::populate(), and serialize().