OpenMD 3.0
Molecular Dynamics in the Open
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Public Member Functions | List of all members
OpenMD::FragmentStamp Class Reference
+ Inheritance diagram for OpenMD::FragmentStamp:

Public Member Functions

bool addAtomStamp (AtomStamp *atom)
 
bool addBondStamp (BondStamp *bond)
 
bool addBendStamp (BendStamp *bend)
 
bool addTorsionStamp (TorsionStamp *torsion)
 
bool addInversionStamp (InversionStamp *inversion)
 
bool addRigidBodyStamp (RigidBodyStamp *rigidbody)
 
bool addCutoffGroupStamp (CutoffGroupStamp *cutoffgroup)
 
bool addConstraintStamp (ConstraintStamp *constraint)
 
bool addNodesStamp (NodesStamp *nodes)
 
std::size_t getNAtoms ()
 
std::size_t getNBonds ()
 
std::size_t getNBends ()
 
std::size_t getNTorsions ()
 
std::size_t getNInversions ()
 
std::size_t getNRigidBodies ()
 
std::size_t getNCutoffGroups ()
 
std::size_t getNConstraints ()
 
std::size_t getNNodes ()
 
AtomStamp * getAtomStamp (int index)
 
BondStamp * getBondStamp (int index)
 
BendStamp * getBendStamp (int index)
 
TorsionStamp * getTorsionStamp (int index)
 
InversionStamp * getInversionStamp (int index)
 
RigidBodyStamp * getRigidBodyStamp (int index)
 
CutoffGroupStamp * getCutoffGroupStamp (int index)
 
ConstraintStamp * getConstraintStamp (int index)
 
NodesStamp * getNodesStamp (int index)
 
bool isBondInSameRigidBody (BondStamp *bond)
 
bool isAtomInRigidBody (int atomIndex)
 
bool isAtomInRigidBody (int atomIndex, int &whichRigidBody, int &consAtomIndex)
 
std::vector< std::pair< int, int > > getJointAtoms (int rb1, int rb2)
 
std::size_t getNFreeAtoms ()
 
virtual void validate ()
 
int getIndex ()
 
- Public Member Functions inherited from OpenMD::DataHolder
template<class T >
void assign (const std::string &keyword, T val)
 

Additional Inherited Members

- Protected Types inherited from OpenMD::DataHolder
using ParamMap = std::map<std::string, ParameterBase*>
 
- Protected Attributes inherited from OpenMD::DataHolder
ParamMap parameters_
 
std::set< std::string > deprecatedKeywords_
 

Detailed Description

Definition at line 64 of file FragmentStamp.hpp.

Constructor & Destructor Documentation

◆ FragmentStamp()

OpenMD::FragmentStamp::FragmentStamp ( )

Definition at line 66 of file FragmentStamp.cpp.

◆ ~FragmentStamp()

OpenMD::FragmentStamp::~FragmentStamp ( )
virtual

Definition at line 68 of file FragmentStamp.cpp.

Member Function Documentation

◆ addAtomStamp()

bool OpenMD::FragmentStamp::addAtomStamp ( AtomStamp * atom)

Definition at line 80 of file FragmentStamp.cpp.

◆ addBendStamp()

bool OpenMD::FragmentStamp::addBendStamp ( BendStamp * bend)

Definition at line 97 of file FragmentStamp.cpp.

◆ addBondStamp()

bool OpenMD::FragmentStamp::addBondStamp ( BondStamp * bond)

Definition at line 92 of file FragmentStamp.cpp.

◆ addConstraintStamp()

bool OpenMD::FragmentStamp::addConstraintStamp ( ConstraintStamp * constraint)

Definition at line 133 of file FragmentStamp.cpp.

◆ addCutoffGroupStamp()

bool OpenMD::FragmentStamp::addCutoffGroupStamp ( CutoffGroupStamp * cutoffgroup)

Definition at line 123 of file FragmentStamp.cpp.

◆ addInversionStamp()

bool OpenMD::FragmentStamp::addInversionStamp ( InversionStamp * inversion)

Definition at line 106 of file FragmentStamp.cpp.

◆ addNodesStamp()

bool OpenMD::FragmentStamp::addNodesStamp ( NodesStamp * nodes)

Definition at line 128 of file FragmentStamp.cpp.

◆ addRigidBodyStamp()

bool OpenMD::FragmentStamp::addRigidBodyStamp ( RigidBodyStamp * rigidbody)

Definition at line 111 of file FragmentStamp.cpp.

◆ addTorsionStamp()

bool OpenMD::FragmentStamp::addTorsionStamp ( TorsionStamp * torsion)

Definition at line 102 of file FragmentStamp.cpp.

◆ getAtomStamp()

AtomStamp * OpenMD::FragmentStamp::getAtomStamp ( int index)
inline

Definition at line 92 of file FragmentStamp.hpp.

◆ getBendStamp()

BendStamp * OpenMD::FragmentStamp::getBendStamp ( int index)
inline

Definition at line 94 of file FragmentStamp.hpp.

◆ getBondStamp()

BondStamp * OpenMD::FragmentStamp::getBondStamp ( int index)
inline

Definition at line 93 of file FragmentStamp.hpp.

◆ getConstraintStamp()

ConstraintStamp * OpenMD::FragmentStamp::getConstraintStamp ( int index)
inline

Definition at line 105 of file FragmentStamp.hpp.

◆ getCutoffGroupStamp()

CutoffGroupStamp * OpenMD::FragmentStamp::getCutoffGroupStamp ( int index)
inline

Definition at line 102 of file FragmentStamp.hpp.

◆ getIndex()

int OpenMD::FragmentStamp::getIndex ( )
inline

Definition at line 118 of file FragmentStamp.hpp.

◆ getInversionStamp()

InversionStamp * OpenMD::FragmentStamp::getInversionStamp ( int index)
inline

Definition at line 96 of file FragmentStamp.hpp.

◆ getJointAtoms()

std::vector< std::pair< int, int > > OpenMD::FragmentStamp::getJointAtoms ( int rb1,
int rb2 )

Definition at line 755 of file FragmentStamp.cpp.

◆ getNAtoms()

std::size_t OpenMD::FragmentStamp::getNAtoms ( )
inline

Definition at line 81 of file FragmentStamp.hpp.

◆ getNBends()

std::size_t OpenMD::FragmentStamp::getNBends ( )
inline

Definition at line 83 of file FragmentStamp.hpp.

◆ getNBonds()

std::size_t OpenMD::FragmentStamp::getNBonds ( )
inline

Definition at line 82 of file FragmentStamp.hpp.

◆ getNConstraints()

std::size_t OpenMD::FragmentStamp::getNConstraints ( )
inline

Definition at line 88 of file FragmentStamp.hpp.

◆ getNCutoffGroups()

std::size_t OpenMD::FragmentStamp::getNCutoffGroups ( )
inline

Definition at line 87 of file FragmentStamp.hpp.

◆ getNFreeAtoms()

std::size_t OpenMD::FragmentStamp::getNFreeAtoms ( )
inline

Definition at line 116 of file FragmentStamp.hpp.

◆ getNInversions()

std::size_t OpenMD::FragmentStamp::getNInversions ( )
inline

Definition at line 85 of file FragmentStamp.hpp.

◆ getNNodes()

std::size_t OpenMD::FragmentStamp::getNNodes ( )
inline

Definition at line 90 of file FragmentStamp.hpp.

◆ getNodesStamp()

NodesStamp * OpenMD::FragmentStamp::getNodesStamp ( int index)
inline

Definition at line 108 of file FragmentStamp.hpp.

◆ getNRigidBodies()

std::size_t OpenMD::FragmentStamp::getNRigidBodies ( )
inline

Definition at line 86 of file FragmentStamp.hpp.

◆ getNTorsions()

std::size_t OpenMD::FragmentStamp::getNTorsions ( )
inline

Definition at line 84 of file FragmentStamp.hpp.

◆ getRigidBodyStamp()

RigidBodyStamp * OpenMD::FragmentStamp::getRigidBodyStamp ( int index)
inline

Definition at line 99 of file FragmentStamp.hpp.

◆ getTorsionStamp()

TorsionStamp * OpenMD::FragmentStamp::getTorsionStamp ( int index)
inline

Definition at line 95 of file FragmentStamp.hpp.

◆ isAtomInRigidBody() [1/2]

bool OpenMD::FragmentStamp::isAtomInRigidBody ( int atomIndex)

Definition at line 719 of file FragmentStamp.cpp.

◆ isAtomInRigidBody() [2/2]

bool OpenMD::FragmentStamp::isAtomInRigidBody ( int atomIndex,
int & whichRigidBody,
int & consAtomIndex )

Definition at line 730 of file FragmentStamp.cpp.

◆ isBondInSameRigidBody()

bool OpenMD::FragmentStamp::isBondInSameRigidBody ( BondStamp * bond)

Definition at line 700 of file FragmentStamp.cpp.

◆ validate()

void OpenMD::FragmentStamp::validate ( )
virtual

Reimplemented from OpenMD::DataHolder.

Definition at line 138 of file FragmentStamp.cpp.

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