OpenMD 3.0
Molecular Dynamics in the Open
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OpenMD::MoleculeCreator Class Reference

Public Member Functions

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

Protected Member Functions

virtual AtomcreateAtom (ForceField *ff, Molecule *, AtomStamp *stamp, LocalIndexManager *localIndexMan)
 Create an atom by its stamp.
 
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 *, 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 * ,
AtomStamp * stamp,
LocalIndexManager * localIndexMan )
protectedvirtual

Create an atom by its stamp.

Definition at line 233 of file MoleculeCreator.cpp.

References OpenMD::Atom::getAtomType().

◆ createBend()

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

Definition at line 354 of file MoleculeCreator.cpp.

◆ createBond()

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

Definition at line 299 of file MoleculeCreator.cpp.

◆ createConstraintElem()

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

Definition at line 683 of file MoleculeCreator.cpp.

◆ createConstraintPair()

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

Definition at line 660 of file MoleculeCreator.cpp.

◆ createCutoffGroup() [1/2]

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

Definition at line 648 of file MoleculeCreator.cpp.

◆ createCutoffGroup() [2/2]

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

Definition at line 627 of file MoleculeCreator.cpp.

◆ createInversion()

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

Definition at line 558 of file MoleculeCreator.cpp.

◆ createMolecule()

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

Definition at line 71 of file MoleculeCreator.cpp.

◆ createRigidBody()

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

Definition at line 262 of file MoleculeCreator.cpp.

◆ createTorsion()

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

Definition at line 457 of file MoleculeCreator.cpp.


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