Scine::Swoose  2.1.0
This is the SCINE module Swoose.
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Pages
Public Member Functions | Protected Attributes | List of all members
Scine::MolecularMechanics::MMParameters Class Reference

Base class for the MM parameters classes, which holds and manages the bond and angle parameters as these are identically handled for SFAM and GAFF. Functions are still labeled as virtual such that these can be overwritten. More...

#include <MMParameters.h>

Inheritance diagram for Scine::MolecularMechanics::MMParameters:
Inheritance graph
Collaboration diagram for Scine::MolecularMechanics::MMParameters:
Collaboration graph

Public Member Functions

virtual Bond getMMBond (std::string t1, std::string t2) const
 Get Bond for the two atom types t1 and t2.
 
virtual Angle getMMAngle (std::string t1, std::string t2, std::string t3) const
 Get Angle for the three atom types t1, t2 and t3.
 
virtual void addBond (BondType bondType, BondParameters bondParameters)
 Adds a bond to the bonds_ container.
 
virtual void addAngle (AngleType angleType, AngleParameters angleParameters)
 Adds an angle to the angles_ container.
 

Protected Attributes

std::map< BondType,
BondParameters > 		bonds_
 
std::map< AngleType,
AngleParameters > 		angles_
 

Detailed Description

Base class for the MM parameters classes, which holds and manages the bond and angle parameters as these are identically handled for SFAM and GAFF. Functions are still labeled as virtual such that these can be overwritten.

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