Rosetta  2020.37
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros Pages
Public Member Functions | Private Attributes | List of all members
core::chemical::MMAtomType Class Reference

Basic MM atom type. More...

#include <MMAtomType.hh>

Public Member Functions

 MMAtomType (std::string const &name_in)
 Construct a new MMAtomType with its name. More...
 
std::string const & name () const
 Return the name of the MMAtomType. More...
 
Real lj_radius () const
 Return the LJ radius of the atom type. More...
 
Real lj_radius_sq () const
 Return the squared LJ radius of the atom type. More...
 
Real lj_wdepth () const
 Return the LJ well depth of the atom type. More...
 
Real lj_three_bond_radius () const
 Return the LJ radius for use when atoms types are seperated by 3 bonds. More...
 
Real lj_three_bond_radius_sq () const
 Return the squaredLJ radius for use when atoms types are seperated by 3 bonds. More...
 
Real lj_three_bond_wdepth () const
 Return the LJ well depth for use when atoms types are seperated by 3 bonds. More...
 
void set_parameter (std::string const &param, Real const setting)
 set LJ and LK solvation parameter for this atom type More...
 

Private Attributes

std::string const name_
 name of the mm atom type More...
 
Real lj_radius_
 Lennard-Jones parameters. More...
 
Real lj_radius_sq_
 
Real lj_wdepth_
 
Real lj_three_bond_radius_
 
Real lj_three_bond_radius_sq_
 
Real lj_three_bond_wdepth_
 

Detailed Description

Basic MM atom type.

Simple class for holding the name and the LJ properties of a Charmm molecular mechanics atom type. Borrows heavily and functions similarly to the rosetta atom type class, AtomType

Constructor & Destructor Documentation

core::chemical::MMAtomType::MMAtomType ( std::string const &  name_in)
inline

Construct a new MMAtomType with its name.

Member Function Documentation

Real core::chemical::MMAtomType::lj_radius ( ) const
inline

Return the LJ radius of the atom type.

References lj_radius_.

Real core::chemical::MMAtomType::lj_radius_sq ( ) const
inline

Return the squared LJ radius of the atom type.

References lj_radius_sq_.

Real core::chemical::MMAtomType::lj_three_bond_radius ( ) const
inline

Return the LJ radius for use when atoms types are seperated by 3 bonds.

References lj_three_bond_radius_.

Real core::chemical::MMAtomType::lj_three_bond_radius_sq ( ) const
inline

Return the squaredLJ radius for use when atoms types are seperated by 3 bonds.

References lj_three_bond_radius_sq_.

Real core::chemical::MMAtomType::lj_three_bond_wdepth ( ) const
inline

Return the LJ well depth for use when atoms types are seperated by 3 bonds.

References lj_three_bond_wdepth_.

Real core::chemical::MMAtomType::lj_wdepth ( ) const
inline

Return the LJ well depth of the atom type.

References lj_wdepth_.

std::string const& core::chemical::MMAtomType::name ( ) const
inline
void core::chemical::MMAtomType::set_parameter ( std::string const &  param,
Real const  setting 
)

set LJ and LK solvation parameter for this atom type

References lj_radius_, lj_radius_sq_, lj_three_bond_radius_, lj_three_bond_radius_sq_, lj_three_bond_wdepth_, and lj_wdepth_.

Member Data Documentation

Real core::chemical::MMAtomType::lj_radius_
private

Lennard-Jones parameters.

Referenced by lj_radius(), and set_parameter().

Real core::chemical::MMAtomType::lj_radius_sq_
private

Referenced by lj_radius_sq(), and set_parameter().

Real core::chemical::MMAtomType::lj_three_bond_radius_
private
Real core::chemical::MMAtomType::lj_three_bond_radius_sq_
private
Real core::chemical::MMAtomType::lj_three_bond_wdepth_
private
Real core::chemical::MMAtomType::lj_wdepth_
private

Referenced by lj_wdepth(), and set_parameter().

std::string const core::chemical::MMAtomType::name_
private

name of the mm atom type

Referenced by name().


The documentation for this class was generated from the following files: