OpenMD 3.2
Molecular Dynamics in the Open
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OpenMD::MoleculeCreator Class Reference

Public Member Functions

virtual void createOverrideAtomTypes (ForceField *ff, MoleculeStamp *molStamp)
virtual Molecule * createMolecule (ForceField *ff, MoleculeStamp *molStamp, int globalIndex, LocalIndexManager *localIndexMan)

Protected Member Functions

virtual Atom * createAtom (ForceField *ff, AtomStamp *stamp, LocalIndexManager *localIndexMan)
 Create an atom by its stamp.
virtual RigidBody * createRigidBody (MoleculeStamp *molStamp, Molecule *mol, RigidBodyStamp *rbStamp, LocalIndexManager *localIndexMan)
virtual Bond * createBond (ForceField *ff, Molecule *mol, BondStamp *stamp, LocalIndexManager *localIndexMan)
virtual Bend * createBend (ForceField *ff, Molecule *mol, BendStamp *stamp, LocalIndexManager *localIndexMan)
virtual Torsion * createTorsion (ForceField *ff, Molecule *mol, TorsionStamp *stamp, LocalIndexManager *localIndexMan)
virtual Inversion * createInversion (ForceField *ff, Molecule *mol, InversionStamp *stamp, LocalIndexManager *localIndexMan)
virtual CutoffGroup * createCutoffGroup (Molecule *mol, CutoffGroupStamp *stamp, LocalIndexManager *localIndexMan)
virtual CutoffGroup * createCutoffGroup (Molecule *, Atom *atom, LocalIndexManager *localIndexMan)
virtual void createConstraintPair (Molecule *mol)
virtual void createConstraintElem (Molecule *mol)

Detailed Description

Definition at line 74 of file MoleculeCreator.hpp.

Member Function Documentation

◆ createAtom()

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

Create an atom by its stamp.

Definition at line 291 of file MoleculeCreator.cpp.

References OpenMD::ForceField::getAtomType(), and OpenMD::StuntDouble::setLocalIndex().

◆ createBend()

Bend * OpenMD::MoleculeCreator::createBend ( ForceField * ff,
Molecule * mol,
BendStamp * stamp,
LocalIndexManager * localIndexMan )
protectedvirtual

Definition at line 448 of file MoleculeCreator.cpp.

◆ createBond()

Bond * OpenMD::MoleculeCreator::createBond ( ForceField * ff,
Molecule * mol,
BondStamp * stamp,
LocalIndexManager * localIndexMan )
protectedvirtual

Definition at line 393 of file MoleculeCreator.cpp.

◆ createConstraintElem()

void OpenMD::MoleculeCreator::createConstraintElem ( Molecule * mol)
protectedvirtual

Definition at line 777 of file MoleculeCreator.cpp.

◆ createConstraintPair()

void OpenMD::MoleculeCreator::createConstraintPair ( Molecule * mol)
protectedvirtual

Definition at line 754 of file MoleculeCreator.cpp.

◆ createCutoffGroup() [1/2]

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

Definition at line 742 of file MoleculeCreator.cpp.

◆ createCutoffGroup() [2/2]

CutoffGroup * OpenMD::MoleculeCreator::createCutoffGroup ( Molecule * mol,
CutoffGroupStamp * stamp,
LocalIndexManager * localIndexMan )
protectedvirtual

Definition at line 721 of file MoleculeCreator.cpp.

◆ createInversion()

Inversion * OpenMD::MoleculeCreator::createInversion ( ForceField * ff,
Molecule * mol,
InversionStamp * stamp,
LocalIndexManager * localIndexMan )
protectedvirtual

Definition at line 652 of file MoleculeCreator.cpp.

◆ createMolecule()

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

Definition at line 130 of file MoleculeCreator.cpp.

◆ createOverrideAtomTypes()

void OpenMD::MoleculeCreator::createOverrideAtomTypes ( ForceField * ff,
MoleculeStamp * molStamp )
virtual

Definition at line 75 of file MoleculeCreator.cpp.

◆ createRigidBody()

RigidBody * OpenMD::MoleculeCreator::createRigidBody ( MoleculeStamp * molStamp,
Molecule * mol,
RigidBodyStamp * rbStamp,
LocalIndexManager * localIndexMan )
protectedvirtual

Definition at line 355 of file MoleculeCreator.cpp.

◆ createTorsion()

Torsion * OpenMD::MoleculeCreator::createTorsion ( ForceField * ff,
Molecule * mol,
TorsionStamp * stamp,
LocalIndexManager * localIndexMan )
protectedvirtual

Definition at line 551 of file MoleculeCreator.cpp.

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