OpenMD 3.1
Molecular Dynamics in the Open
Loading...
Searching...
No Matches
Public Member Functions | Protected Member Functions | List of all members
OpenMD::MoleculeCreator Class Reference

Public Member Functions

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

Protected Member Functions

virtual Atom * createAtom (ForceField *ff, Molecule *, 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 71 of file MoleculeCreator.hpp.

Member Function Documentation

◆ createAtom()

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

Create an atom by its stamp.

Definition at line 240 of file MC.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 386 of file MC.cpp.

◆ createBond()

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

Definition at line 310 of file MC.cpp.

◆ createConstraintElem()

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

Definition at line 765 of file MC.cpp.

◆ createConstraintPair()

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

Definition at line 740 of file MC.cpp.

◆ createCutoffGroup() [1/2]

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

Definition at line 728 of file MC.cpp.

◆ createCutoffGroup() [2/2]

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

Definition at line 707 of file MC.cpp.

◆ createInversion()

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

Definition at line 628 of file MC.cpp.

◆ createMolecule()

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

Definition at line 72 of file MC.cpp.

◆ createRigidBody()

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

Definition at line 272 of file MC.cpp.

◆ createTorsion()

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

Definition at line 515 of file MC.cpp.

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