atom_type.h File Reference

#include "atom_constants.h"
#include "triangular_matrix_index.h"

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Classes
struct	atom_type

Functions
sz	num_atom_types (atom_type::t atom_typing_used)
sz	get_type_pair_index (atom_type::t atom_typing_used, const atom_type &a, const atom_type &b)

Function Documentation

sz num_atom_types ( atom_type::t  atom_typing_used )

inline

References atom_type::AD, AD_TYPE_SIZE, atom_type::EL, EL_TYPE_SIZE, max_sz, atom_type::SY, SY_TYPE_SIZE, atom_type::XS, and XS_TYPE_SIZE.

Referenced by model::append(), naive_non_cache::eval(), non_cache::eval(), cache::eval(), non_cache::eval_deriv(), cache::eval_deriv(), model::eval_intramolecular(), terms::evale_robust(), model::get_movable_atom_types(), get_type_pair_index(), model::initialize_pairs(), cache::populate(), and szv_grid::szv_grid().

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sz get_type_pair_index ( atom_type::t  atom_typing_used, const atom_type &  a, const atom_type &  b  )

inline

References atom_type::get(), num_atom_types(), triangular_matrix_index(), and VINA_CHECK.

Referenced by naive_non_cache::eval(), non_cache::eval(), and non_cache::eval_deriv().

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