Scine::Swoose  2.1.0
This is the SCINE module Swoose.
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Scine::MolecularMechanics::IndexedStructuralTopology Class Reference

Class containing the structural information about the connectivity of a system. More...

#include <IndexedStructuralTopology.h>

Collaboration diagram for Scine::MolecularMechanics::IndexedStructuralTopology:
Collaboration graph

Public Member Functions

void addBond (int a1, int a2)
 Adds a bond. Performs no check whether it already exists.
 
void addAngle (int a1, int a2, int a3)
 Adds a angle. Performs no check whether it already exists.
 
void addDihedral (int a1, int a2, int a3, int a4)
 Adds a dihedral. Performs no check whether it already exists.
 
void addImproperDihedral (int central, int a2, int a3, int a4)
 Adds an improper dihedral. Performs no check whether it already exists.
 
void addExcludedNonBonded (int a1, int a2)
 Adds an excluded non-bonded interaction. Performs no check whether it already exists.
 
void addScaledNonBonded (int a1, int a2)
 Adds a scaled excluded non-bonded interaction. Performs no check whether it already exists.
 
void addHydrogenBond (int a1, int a2, int a3)
 Adds a scaled excluded non-bonded interaction. Performs no check whether it already exists.
 
void clearHydrogenBonds ()
 
Members returning the arrays of structural elements
const std::vector
< IndexedStructuralBond > & 		getBondContainer () const
 
std::vector
< IndexedStructuralBond > & 		getBondContainer ()
 
const std::vector
< IndexedStructuralAngle > & 		getAngleContainer () const
 
std::vector
< IndexedStructuralAngle > & 		getAngleContainer ()
 
const std::vector
< IndexedStructuralDihedral > & 		getDihedralContainer () const
 
std::vector
< IndexedStructuralDihedral > & 		getDihedralContainer ()
 
const std::vector
< IndexedStructuralImproperDihedral > & 		getImproperDihedralContainer () const
 
std::vector
< IndexedStructuralImproperDihedral > & 		getImproperDihedralContainer ()
 
const std::vector
< StructuralExcludedNonBonded > & 		getExcludedNonBondedContainer () const
 
const std::vector
< IndexedStructuralScaledNonBonded > & 		getScaledNonBondedContainer () const
 
const std::vector
< IndexedStructuralHydrogenBond > & 		getHydrogenBondContainer () const
 

Detailed Description

Class containing the structural information about the connectivity of a system.

It holds lists of bonds, angles, dihedrals, etc. for MM calculations. It does not contain information about atom types

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