OpenMD  2.5
Molecular Dynamics in the Open
OpenMD::MoleculeCreator Class Reference

#include "brains/MoleculeCreator.hpp"

Public Member Functions

virtual MoleculecreateMolecule (ForceField *ff, MoleculeStamp *molStamp, int stampId, int globalIndex, LocalIndexManager *localIndexMan)
 

Protected Member Functions

virtual AtomcreateAtom (ForceField *ff, Molecule *mol, AtomStamp *stamp, LocalIndexManager *localIndexMan)
 
virtual RigidBodycreateRigidBody (MoleculeStamp *molStamp, Molecule *mol, RigidBodyStamp *rbStamp, LocalIndexManager *localIndexMan)
 
virtual BondcreateBond (ForceField *ff, Molecule *mol, BondStamp *stamp, LocalIndexManager *localIndexMan)
 
virtual BendcreateBend (ForceField *ff, Molecule *mol, BendStamp *stamp, LocalIndexManager *localIndexMan)
 
virtual TorsioncreateTorsion (ForceField *ff, Molecule *mol, TorsionStamp *stamp, LocalIndexManager *localIndexMan)
 
virtual InversioncreateInversion (ForceField *ff, Molecule *mol, InversionStamp *stamp, LocalIndexManager *localIndexMan)
 
virtual CutoffGroupcreateCutoffGroup (Molecule *mol, CutoffGroupStamp *stamp, LocalIndexManager *localIndexMan)
 
virtual CutoffGroupcreateCutoffGroup (Molecule *mol, Atom *atom, LocalIndexManager *localIndexMan)
 
virtual void createConstraintPair (Molecule *mol)
 
virtual void createConstraintElem (Molecule *mol)
 

Detailed Description

Definition at line 68 of file MoleculeCreator.hpp.

Member Function Documentation

◆ createAtom()

Atom * OpenMD::MoleculeCreator::createAtom ( ForceField ff,
Molecule mol,
AtomStamp stamp,
LocalIndexManager localIndexMan 
)
protectedvirtual

◆ createBend()

◆ createBond()

◆ createConstraintElem()

◆ createConstraintPair()

◆ createCutoffGroup() [1/2]

◆ createCutoffGroup() [2/2]

CutoffGroup * OpenMD::MoleculeCreator::createCutoffGroup ( Molecule mol,
Atom atom,
LocalIndexManager localIndexMan 
)
protectedvirtual

◆ createInversion()

◆ createMolecule()

Molecule * OpenMD::MoleculeCreator::createMolecule ( ForceField ff,
MoleculeStamp molStamp,
int  stampId,
int  globalIndex,
LocalIndexManager localIndexMan 
)
virtual

Definition at line 68 of file MoleculeCreator.cpp.

References OpenMD::Molecule::addAtom(), OpenMD::Molecule::addBend(), OpenMD::Molecule::addBond(), OpenMD::Molecule::addConstraintPair(), OpenMD::Molecule::addCutoffGroup(), OpenMD::Molecule::addInversion(), OpenMD::Molecule::addRigidBody(), OpenMD::Molecule::addTorsion(), OpenMD::CutoffGroup::beginAtom(), OpenMD::Molecule::beginAtom(), OpenMD::Molecule::beginCutoffGroup(), OpenMD::Molecule::complete(), createAtom(), createBend(), createBond(), createConstraintElem(), createConstraintPair(), createCutoffGroup(), createInversion(), createRigidBody(), createTorsion(), OpenMD::distance(), errorStruct::errMsg, OpenMD::ConstraintStamp::getA(), OpenMD::Molecule::getAtomAt(), OpenMD::MoleculeStamp::getAtomStamp(), OpenMD::ConstraintStamp::getB(), OpenMD::MoleculeStamp::getBendStamp(), OpenMD::MoleculeStamp::getBondStamp(), OpenMD::MoleculeStamp::getConstraintStamp(), OpenMD::MoleculeStamp::getCutoffGroupStamp(), OpenMD::MoleculeStamp::getInversionStamp(), OpenMD::MoleculeStamp::getNAtoms(), OpenMD::MoleculeStamp::getNBends(), OpenMD::MoleculeStamp::getNBonds(), OpenMD::MoleculeStamp::getNConstraints(), OpenMD::MoleculeStamp::getNCutoffGroups(), OpenMD::MoleculeStamp::getNInversions(), OpenMD::MoleculeStamp::getNRigidBodies(), OpenMD::MoleculeStamp::getNTorsions(), OpenMD::MoleculeStamp::getRegion(), OpenMD::MoleculeStamp::getRigidBodyStamp(), OpenMD::MoleculeStamp::getTorsionStamp(), errorStruct::isFatal, OpenMD::CutoffGroup::nextAtom(), OpenMD::Molecule::nextAtom(), OpenMD::Molecule::nextCutoffGroup(), painCave, OpenMD::Molecule::setConstrainTotalCharge(), and simError().

Referenced by OpenMD::SimCreator::createMolecules().

◆ createRigidBody()

◆ createTorsion()


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