Scine::Swoose
2.1.0
This is the SCINE module Swoose.
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Class containing the structural information about the connectivity of a system. More...
#include <IndexedStructuralTopology.h>
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 |
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