OpenStructure
 All Data Structures Namespaces Files Functions Variables Typedefs Enumerations Enumerator Properties Friends Macros Groups Pages
Public Member Functions
Interaction Class Reference

#include <interaction.hh>

Public Member Functions

 Interaction (FuncType func_type)
 
void SetTypes (std::vector< String > types)
 
void SetNames (std::vector< String > names)
 
void SetParam (std::vector< Real > &parameters)
 
std::vector< StringGetTypes () const
 
std::vector< StringGetNames () const
 
std::vector< RealGetParam () const
 
ost::mol::AtomHandleList GetAtoms (const ost::mol::ResidueHandle &res) const
 
FuncType GetFuncType () const
 
bool ReplaceAtom (const String &name, const String &new_name, const String &new_type)
 
bool MatchTypes (const std::vector< String > &atom_types) const
 
bool MatchNames (const std::vector< String > &atom_names) const
 
bool HasName (const String &name) const
 
bool HasType (const String &type) const
 
bool IsParametrized () const
 
bool HasTypeWildcard () const
 
bool HasNameWildcard () const
 
template<typename DS >
void Serialize (DS &ds)
 

Detailed Description

Definition at line 60 of file interaction.hh.

Constructor & Destructor Documentation

Interaction ( FuncType  func_type)

Member Function Documentation

ost::mol::AtomHandleList GetAtoms ( const ost::mol::ResidueHandle res) const
FuncType GetFuncType ( ) const
inline

Definition at line 79 of file interaction.hh.

std::vector<String> GetNames ( ) const
inline

Definition at line 73 of file interaction.hh.

std::vector<Real> GetParam ( ) const
inline

Definition at line 75 of file interaction.hh.

std::vector<String> GetTypes ( ) const
inline

Definition at line 71 of file interaction.hh.

bool HasName ( const String name) const
bool HasNameWildcard ( ) const
inline

Definition at line 95 of file interaction.hh.

bool HasType ( const String type) const
bool HasTypeWildcard ( ) const
inline

Definition at line 93 of file interaction.hh.

bool IsParametrized ( ) const
inline

Definition at line 91 of file interaction.hh.

bool MatchNames ( const std::vector< String > &  atom_names) const
bool MatchTypes ( const std::vector< String > &  atom_types) const
bool ReplaceAtom ( const String name,
const String new_name,
const String new_type 
)
void Serialize ( DS &  ds)
inline

Definition at line 98 of file interaction.hh.

void SetNames ( std::vector< String names)
void SetParam ( std::vector< Real > &  parameters)
void SetTypes ( std::vector< String types)

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