T_Molecular_covalent_structure_builder_for_proteins< Molecular_covalent_structure_ > Class Template Reference

Builds a covalent structure from a given model. More...

#include <Molecular_covalent_structure_builder_for_proteins.hpp>

Public Member Functions
template<class Residue_info >
Particle_rep	add_water (const Residue_info &residue_info, Molecular_covalent_structure &S) const

Detailed Description

template<class Molecular_covalent_structure_>
class SBL::CSB::T_Molecular_covalent_structure_builder_for_proteins< Molecular_covalent_structure_ >

Builds a covalent structure from a given model.

Builds a covalent structure from a given model. It can handle different level of coarse graining, where vertices may represent any atom, heavy atom or residues. The input is a map from chain identifiers to list of pairs (res_id, res_name) representing the residues.

Template Parameters

CovalentStructure

Representation of a covalent structure of a conformation.

Member Function Documentation

add_water()

T_Molecular_covalent_structure_builder_for_proteins< Molecular_covalent_structure >::Particle_rep add_water ( const Residue_info &  residue_info, Molecular_covalent_structure &  S  ) const

inline

Adds a water molecule to the covalent structure and returns the oxygen / HOH particle.