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core::scoring::mm::MMLJLibrary Class Reference

A class to maintain a set of MM LJ paramaters. More...

#include <MMLJLibrary.hh>

Inheritance diagram for core::scoring::mm::MMLJLibrary:
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Public Member Functions

 ~MMLJLibrary () override
 Automatically generated virtual destructor for class deriving directly from VirtualBase. More...
 
 MMLJLibrary (core::chemical::MMAtomTypeSetCOP mm_atom_set)
 ctor More...
 
mm_lj_param_set lookup_three_bond (Size atom) const
 blah More...
 
mm_lj_param_set lookup_three_bond (std::string atom) const
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mm_lj_param_set lookup (Size atom) const
 blah More...
 
mm_lj_param_set lookup (std::string atom) const
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core::chemical::MMAtomTypeSetCAP mm_atom_set () const
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Real nblist_dis2_cutoff_XX () const
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Real nblist_dis2_cutoff_XH () const
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Real nblist_dis2_cutoff_HH () const
 blah More...
 

Private Attributes

utility::vector1
< mm::mm_lj_param_set
mm_lj_three_bond_library_
 library that contains lj params for sets in which atoms are seperated by 3 or bonds More...
 
utility::vector1
< mm::mm_lj_param_set
mm_lj_library_
 library that contains lj params for sets in which atoms are seperated by 4 or more bonds More...
 
core::chemical::MMAtomTypeSetCAP mm_atom_set_
 the MMAtomTypeSet associated with the library More...
 
Real nblist_dis2_cutoff_XX_
 the cutoff distance at which the neighbor list will count two atoms as being neighbors given that those atom are both heavy, a heavy and a hydrogen, or a hydrogen and hydrogen respectivly More...
 
Real nblist_dis2_cutoff_XH_
 
Real nblist_dis2_cutoff_HH_
 

Detailed Description

A class to maintain a set of MM LJ paramaters.

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Constructor & Destructor Documentation

core::scoring::mm::MMLJLibrary::~MMLJLibrary ( )
overridedefault

Automatically generated virtual destructor for class deriving directly from VirtualBase.

Auto-generated virtual destructor

core::scoring::mm::MMLJLibrary::MMLJLibrary ( core::chemical::MMAtomTypeSetCOP  mm_atom_set)

ctor

Constructs a MMLJLibrary instance from a filename string and constant access pointer to an MMAtomTypeSet

References mm_atom_set_, mm_lj_library_, mm_lj_three_bond_library_, and core::scoring::mm::TR().

Member Function Documentation

mm_lj_param_set core::scoring::mm::MMLJLibrary::lookup ( Size  atom) const
inline
mm_lj_param_set core::scoring::mm::MMLJLibrary::lookup ( std::string  atom) const
inline

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References mm_atom_set_, and mm_lj_library_.

mm_lj_param_set core::scoring::mm::MMLJLibrary::lookup_three_bond ( Size  atom) const
inline
mm_lj_param_set core::scoring::mm::MMLJLibrary::lookup_three_bond ( std::string  atom) const
inline

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References mm_atom_set_, and mm_lj_three_bond_library_.

core::chemical::MMAtomTypeSetCAP core::scoring::mm::MMLJLibrary::mm_atom_set ( ) const
inline

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References mm_atom_set_.

Real core::scoring::mm::MMLJLibrary::nblist_dis2_cutoff_HH ( ) const
inline

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References nblist_dis2_cutoff_HH_.

Real core::scoring::mm::MMLJLibrary::nblist_dis2_cutoff_XH ( ) const
inline

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References nblist_dis2_cutoff_XH_.

Real core::scoring::mm::MMLJLibrary::nblist_dis2_cutoff_XX ( ) const
inline

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References nblist_dis2_cutoff_XX_.

Member Data Documentation

core::chemical::MMAtomTypeSetCAP core::scoring::mm::MMLJLibrary::mm_atom_set_
private

the MMAtomTypeSet associated with the library

Referenced by lookup(), lookup_three_bond(), mm_atom_set(), and MMLJLibrary().

utility::vector1<mm::mm_lj_param_set> core::scoring::mm::MMLJLibrary::mm_lj_library_
private

library that contains lj params for sets in which atoms are seperated by 4 or more bonds

Referenced by lookup(), and MMLJLibrary().

utility::vector1<mm::mm_lj_param_set> core::scoring::mm::MMLJLibrary::mm_lj_three_bond_library_
private

library that contains lj params for sets in which atoms are seperated by 3 or bonds

Referenced by lookup_three_bond(), and MMLJLibrary().

Real core::scoring::mm::MMLJLibrary::nblist_dis2_cutoff_HH_
private

Referenced by nblist_dis2_cutoff_HH().

Real core::scoring::mm::MMLJLibrary::nblist_dis2_cutoff_XH_
private

Referenced by nblist_dis2_cutoff_XH().

Real core::scoring::mm::MMLJLibrary::nblist_dis2_cutoff_XX_
private

the cutoff distance at which the neighbor list will count two atoms as being neighbors given that those atom are both heavy, a heavy and a hydrogen, or a hydrogen and hydrogen respectivly

Referenced by nblist_dis2_cutoff_XX().


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