adduct_util.hh File Reference

#include <core/chemical/ResidueType.fwd.hh>
#include <core/chemical/MutableResidueType.fwd.hh>
#include <core/chemical/Adduct.fwd.hh>
#include <utility/options/StringVectorOption.fwd.hh>
#include <utility/vector1.hh>
#include <map>

Namespaces
	core
	A class for reading in the atom type properties.
	core::chemical

Typedefs
typedef std::map< std::string, int >	core::chemical::AdductMap

Functions
std::map< std::string, int >	core::chemical::parse_adduct_string (utility::options::StringVectorOption &add_vec)
	Convert input string to map of adducts->max usage. More...
void	core::chemical::error_check_requested_adducts (AdductMap const &add_map, ResidueTypeCOPs const &rsd_types)
	Make sure requested adducts exist in some residue. More...
MutableResidueTypeOP	core::chemical::apply_adducts_to_residue (ResidueType const &rsd, utility::vector1< bool > &add_mask)
	Apply adducts to residue using a boolean mask. More...
MutableResidueTypeOPs	core::chemical::create_adduct_combinations (ResidueType const &rsd, AdductMap ref_map, AdductMap count_map, utility::vector1< bool > add_mask, utility::vector1< Adduct >::const_iterator work_iter)
	Create correct combinations of adducts for a residue type. More...

Detailed Description

Author

Jim Havranek