OpenMD::Molecule Class Reference

Classes
struct	HBondDonor

Public Types
using	AtomIterator = std::vector<Atom*>::iterator
using	BondIterator = std::vector<Bond*>::iterator
using	BendIterator = std::vector<Bend*>::iterator
using	TorsionIterator = std::vector<Torsion*>::iterator
using	InversionIterator = std::vector<Inversion*>::iterator
using	RigidBodyIterator = std::vector<RigidBody*>::iterator
using	CutoffGroupIterator = std::vector<CutoffGroup*>::iterator
using	IntegrableObjectIterator = std::vector<StuntDouble*>::iterator
using	ConstraintPairIterator = std::vector<ConstraintPair*>::iterator
using	ConstraintElemIterator = std::vector<ConstraintElem*>::iterator
using	FluctuatingChargeIterator = std::vector<Atom*>::iterator
using	HBondDonorIterator = std::vector<HBondDonor*>::iterator
using	HBondAcceptorIterator = std::vector<Atom*>::iterator

Public Member Functions
	Molecule (int stampId, int globalIndex, const std::string &molName, int region)
int	getGlobalIndex ()
	Returns the global index of this molecule.
int	getStampId ()
	Returns the stamp id of this molecule.
int	getRegion ()
std::string	getType ()
	Returns the name of the molecule.
void	setGlobalIndex (int index)
	Sets the global index of this molecule.
void	setConstrainTotalCharge (bool ctc)
bool	constrainTotalCharge ()
void	addAtom (Atom *atom)
	add an atom into this molecule
void	addBond (Bond *bond)
	add a bond into this molecule
void	addBend (Bend *bend)
	add a bend into this molecule
void	addTorsion (Torsion *torsion)
	add a torsion into this molecule
void	addInversion (Inversion *inversion)
	add an improper torsion into this molecule
void	addRigidBody (RigidBody *rb)
	add a rigidbody into this molecule
void	addCutoffGroup (CutoffGroup *cp)
	add a cutoff group into this molecule
void	addConstraintPair (ConstraintPair *consPair)
void	addConstraintElem (ConstraintElem *consElem)
void	complete ()
size_t	getNAtoms ()
	Returns the total number of atoms in this molecule.
size_t	getNBonds ()
	Returns the total number of bonds in this molecule.
size_t	getNBends ()
	Returns the total number of bends in this molecule.
size_t	getNTorsions ()
	Returns the total number of torsions in this molecule.
size_t	getNInversions ()
	Returns the total number of improper torsions in this molecule.
size_t	getNRigidBodies ()
	Returns the total number of rigid bodies in this molecule.
size_t	getNIntegrableObjects ()
	Returns the total number of integrable objects in this molecule.
size_t	getNCutoffGroups ()
	Returns the total number of cutoff groups in this molecule.
size_t	getNConstraintPairs ()
	Returns the total number of constraints in this molecule.
size_t	getNFluctuatingCharges ()
	Returns the total number of fluctuating charges in this molecule.
size_t	getNHBondDonors ()
	Returns the total number of Hydrogen Bond donors in this molecule.
size_t	getNHBondAcceptors ()
	Returns the total number of Hydrogen Bond acceptors in this molecule.
Atom *	getAtomAt (unsigned int i)
RigidBody *	getRigidBodyAt (unsigned int i)
Atom *	beginAtom (std::vector< Atom * >::iterator &i)
Atom *	nextAtom (std::vector< Atom * >::iterator &i)
Bond *	beginBond (std::vector< Bond * >::iterator &i)
Bond *	nextBond (std::vector< Bond * >::iterator &i)
Bend *	beginBend (std::vector< Bend * >::iterator &i)
Bend *	nextBend (std::vector< Bend * >::iterator &i)
Torsion *	beginTorsion (std::vector< Torsion * >::iterator &i)
Torsion *	nextTorsion (std::vector< Torsion * >::iterator &i)
Inversion *	beginInversion (std::vector< Inversion * >::iterator &i)
Inversion *	nextInversion (std::vector< Inversion * >::iterator &i)
RigidBody *	beginRigidBody (std::vector< RigidBody * >::iterator &i)
RigidBody *	nextRigidBody (std::vector< RigidBody * >::iterator &i)
StuntDouble *	beginIntegrableObject (std::vector< StuntDouble * >::iterator &i)
StuntDouble *	nextIntegrableObject (std::vector< StuntDouble * >::iterator &i)
CutoffGroup *	beginCutoffGroup (std::vector< CutoffGroup * >::iterator &i)
CutoffGroup *	nextCutoffGroup (std::vector< CutoffGroup * >::iterator &i)
ConstraintPair *	beginConstraintPair (std::vector< ConstraintPair * >::iterator &i)
ConstraintPair *	nextConstraintPair (std::vector< ConstraintPair * >::iterator &i)
ConstraintElem *	beginConstraintElem (std::vector< ConstraintElem * >::iterator &i)
ConstraintElem *	nextConstraintElem (std::vector< ConstraintElem * >::iterator &i)
Atom *	beginFluctuatingCharge (std::vector< Atom * >::iterator &i)
Atom *	nextFluctuatingCharge (std::vector< Atom * >::iterator &i)
HBondDonor *	beginHBondDonor (std::vector< HBondDonor * >::iterator &i)
HBondDonor *	nextHBondDonor (std::vector< HBondDonor * >::iterator &i)
Atom *	beginHBondAcceptor (std::vector< Atom * >::iterator &i)
Atom *	nextHBondAcceptor (std::vector< Atom * >::iterator &i)
RealType	getPotential ()
	Returns the total potential energy of short range interaction of this molecule.
RealType	getMass ()
	get total mass of this molecule
Vector3d	getPrevCom ()
	Returns the center of mass position of this molecule in the previous snapshot.
Vector3d	getCom ()
	Returns the current center of mass position of this molecule.
Vector3d	getCom (int snapshotNo)
	Returns the center of mass position of this molecule in specified snapshot.
void	setCom (const Vector3d &newCom)
	Sets the center of this molecule.
void	moveCom (const Vector3d &delta)
	Moves the center of this molecule.
Vector3d	getComVel ()
	Returns the velocity of center of mass of this molecule.
std::string	getMoleculeName ()
void	addProperty (std::shared_ptr< GenericData > genData)
	Adds property into property map.
void	removeProperty (const std::string &propName)
	Removes property from PropertyMap by name.
std::vector< std::string >	getPropertyNames ()
	Returns all names of properties.
std::vector< std::shared_ptr< GenericData > >	getProperties ()
	Returns all of the properties in PropertyMap.
std::shared_ptr< GenericData >	getPropertyByName (const std::string &propName)
	Returns property.

Friends
std::ostream &	operator<< (std::ostream &o, Molecule &mol)

Detailed Description

Definition at line 78 of file Molecule.hpp.

Member Typedef Documentation

AtomIterator

using OpenMD::Molecule::AtomIterator = std::vector<Atom*>::iterator

Definition at line 85 of file Molecule.hpp.

BendIterator

using OpenMD::Molecule::BendIterator = std::vector<Bend*>::iterator

Definition at line 87 of file Molecule.hpp.

BondIterator

using OpenMD::Molecule::BondIterator = std::vector<Bond*>::iterator

Definition at line 86 of file Molecule.hpp.

ConstraintElemIterator

using OpenMD::Molecule::ConstraintElemIterator = std::vector<ConstraintElem*>::iterator

Definition at line 94 of file Molecule.hpp.

ConstraintPairIterator

using OpenMD::Molecule::ConstraintPairIterator = std::vector<ConstraintPair*>::iterator

Definition at line 93 of file Molecule.hpp.

CutoffGroupIterator

using OpenMD::Molecule::CutoffGroupIterator = std::vector<CutoffGroup*>::iterator

Definition at line 91 of file Molecule.hpp.

FluctuatingChargeIterator

using OpenMD::Molecule::FluctuatingChargeIterator = std::vector<Atom*>::iterator

Definition at line 95 of file Molecule.hpp.

HBondAcceptorIterator

using OpenMD::Molecule::HBondAcceptorIterator = std::vector<Atom*>::iterator

Definition at line 97 of file Molecule.hpp.

HBondDonorIterator

using OpenMD::Molecule::HBondDonorIterator = std::vector<HBondDonor*>::iterator

Definition at line 96 of file Molecule.hpp.

IntegrableObjectIterator

using OpenMD::Molecule::IntegrableObjectIterator = std::vector<StuntDouble*>::iterator

Definition at line 92 of file Molecule.hpp.

InversionIterator

using OpenMD::Molecule::InversionIterator = std::vector<Inversion*>::iterator

Definition at line 89 of file Molecule.hpp.

RigidBodyIterator

using OpenMD::Molecule::RigidBodyIterator = std::vector<RigidBody*>::iterator

Definition at line 90 of file Molecule.hpp.

TorsionIterator

using OpenMD::Molecule::TorsionIterator = std::vector<Torsion*>::iterator

Definition at line 88 of file Molecule.hpp.

Constructor & Destructor Documentation

Molecule()

OpenMD::Molecule::Molecule	(	int	stampId,
		int	globalIndex,
		const std::string &	molName,
		int	region )

Definition at line 63 of file Molecule.cpp.

~Molecule()

OpenMD::Molecule::~Molecule ( )

virtual

Definition at line 69 of file Molecule.cpp.

Member Function Documentation

addAtom()

void OpenMD::Molecule::addAtom

(

Atom *

atom

)

add an atom into this molecule

Definition at line 86 of file Molecule.cpp.

addBend()

void OpenMD::Molecule::addBend

(

Bend *

bend

)

add a bend into this molecule

Definition at line 98 of file Molecule.cpp.

addBond()

void OpenMD::Molecule::addBond

(

Bond *

bond

)

add a bond into this molecule

Definition at line 92 of file Molecule.cpp.

addConstraintElem()

void OpenMD::Molecule::addConstraintElem

(

ConstraintElem *

consElem

)

Definition at line 139 of file Molecule.cpp.

addConstraintPair()

void OpenMD::Molecule::addConstraintPair

(

ConstraintPair *

consPair

)

Definition at line 132 of file Molecule.cpp.

addCutoffGroup()

void OpenMD::Molecule::addCutoffGroup

(

CutoffGroup *

cp

)

add a cutoff group into this molecule

Definition at line 125 of file Molecule.cpp.

addInversion()

void OpenMD::Molecule::addInversion

(

Inversion *

inversion

)

add an improper torsion into this molecule

Definition at line 111 of file Molecule.cpp.

addProperty()

void OpenMD::Molecule::addProperty

(

std::shared_ptr< GenericData >

genData

)

Adds property into property map.

Parameters

genData

GenericData to be added into PropertyMap

Definition at line 404 of file Molecule.cpp.

addRigidBody()

void OpenMD::Molecule::addRigidBody

(

RigidBody *

rb

)

add a rigidbody into this molecule

Definition at line 118 of file Molecule.cpp.

addTorsion()

void OpenMD::Molecule::addTorsion

(

Torsion *

torsion

)

add a torsion into this molecule

Definition at line 104 of file Molecule.cpp.

beginAtom()

Atom * OpenMD::Molecule::beginAtom ( std::vector< Atom * >::iterator & i )

inline

Definition at line 205 of file Molecule.hpp.

beginBend()

Bend * OpenMD::Molecule::beginBend ( std::vector< Bend * >::iterator & i )

inline

Definition at line 225 of file Molecule.hpp.

beginBond()

Bond * OpenMD::Molecule::beginBond ( std::vector< Bond * >::iterator & i )

inline

Definition at line 215 of file Molecule.hpp.

beginConstraintElem()

ConstraintElem * OpenMD::Molecule::beginConstraintElem ( std::vector< ConstraintElem * >::iterator & i )

inline

Definition at line 297 of file Molecule.hpp.

beginConstraintPair()

ConstraintPair * OpenMD::Molecule::beginConstraintPair ( std::vector< ConstraintPair * >::iterator & i )

inline

Definition at line 285 of file Molecule.hpp.

beginCutoffGroup()

CutoffGroup * OpenMD::Molecule::beginCutoffGroup ( std::vector< CutoffGroup * >::iterator & i )

inline

Definition at line 275 of file Molecule.hpp.

beginFluctuatingCharge()

Atom * OpenMD::Molecule::beginFluctuatingCharge ( std::vector< Atom * >::iterator & i )

inline

Definition at line 309 of file Molecule.hpp.

beginHBondAcceptor()

Atom * OpenMD::Molecule::beginHBondAcceptor ( std::vector< Atom * >::iterator & i )

inline

Definition at line 329 of file Molecule.hpp.

beginHBondDonor()

HBondDonor * OpenMD::Molecule::beginHBondDonor ( std::vector< HBondDonor * >::iterator & i )

inline

Definition at line 319 of file Molecule.hpp.

beginIntegrableObject()

StuntDouble * OpenMD::Molecule::beginIntegrableObject ( std::vector< StuntDouble * >::iterator & i )

inline

Definition at line 265 of file Molecule.hpp.

beginInversion()

Inversion * OpenMD::Molecule::beginInversion ( std::vector< Inversion * >::iterator & i )

inline

Definition at line 245 of file Molecule.hpp.

beginRigidBody()

RigidBody * OpenMD::Molecule::beginRigidBody ( std::vector< RigidBody * >::iterator & i )

inline

Definition at line 255 of file Molecule.hpp.

beginTorsion()

Torsion * OpenMD::Molecule::beginTorsion ( std::vector< Torsion * >::iterator & i )

inline

Definition at line 235 of file Molecule.hpp.

complete()

void OpenMD::Molecule::complete

(

)

Definition at line 146 of file Molecule.cpp.

constrainTotalCharge()

bool OpenMD::Molecule::constrainTotalCharge ( )

inline

Definition at line 130 of file Molecule.hpp.

getAtomAt()

Atom * OpenMD::Molecule::getAtomAt ( unsigned int i )

inline

Definition at line 195 of file Molecule.hpp.

getCom() [1/2]

Vector3d OpenMD::Molecule::getCom

(

)

Returns the current center of mass position of this molecule.

Returns

the center of mass position of this molecule.

Definition at line 298 of file Molecule.cpp.

References OpenMD::StuntDouble::getMass(), and OpenMD::StuntDouble::getPos().

Referenced by OpenMD::Thermo::getAngularMomentum(), OpenMD::Thermo::getCom(), and OpenMD::Thermo::getComAll().

getCom() [2/2]

Vector3d OpenMD::Molecule::getCom

(

int

snapshotNo

)

Returns the center of mass position of this molecule in specified snapshot.

Returns

the center of mass position of this molecule

Parameters

snapshotNo

Definition at line 317 of file Molecule.cpp.

References OpenMD::StuntDouble::getMass(), and OpenMD::StuntDouble::getPos().

getComVel()

Vector3d OpenMD::Molecule::getComVel

(

)

Returns the velocity of center of mass of this molecule.

Definition at line 351 of file Molecule.cpp.

References OpenMD::StuntDouble::getMass(), and OpenMD::StuntDouble::getVel().

Referenced by OpenMD::Thermo::getAngularMomentum(), OpenMD::Thermo::getComAll(), and OpenMD::Thermo::getComVel().

getGlobalIndex()

int OpenMD::Molecule::getGlobalIndex ( )

inline

Returns the global index of this molecule.

Returns

the global index of this molecule

Definition at line 107 of file Molecule.hpp.

Referenced by OpenMD::SimInfo::addMolecule(), OpenMD::SimInfo::removeMolecule(), and OpenMD::ZConsVisitor::ZConsVisitor().

getMass()

RealType OpenMD::Molecule::getMass

(

)

get total mass of this molecule

Definition at line 266 of file Molecule.cpp.

References OpenMD::StuntDouble::getMass().

Referenced by OpenMD::Thermo::getAngularMomentum(), OpenMD::Thermo::getCom(), OpenMD::Thermo::getComAll(), and OpenMD::Thermo::getComVel().

getMoleculeName()

std::string OpenMD::Molecule::getMoleculeName ( )

inline

Definition at line 381 of file Molecule.hpp.

getNAtoms()

size_t OpenMD::Molecule::getNAtoms ( )

inline

Returns the total number of atoms in this molecule.

Definition at line 161 of file Molecule.hpp.

Referenced by OpenMD::SimInfo::addMolecule(), and OpenMD::SimInfo::removeMolecule().

getNBends()

size_t OpenMD::Molecule::getNBends ( )

inline

Returns the total number of bends in this molecule.

Definition at line 167 of file Molecule.hpp.

Referenced by OpenMD::SimInfo::addMolecule(), and OpenMD::SimInfo::removeMolecule().

getNBonds()

size_t OpenMD::Molecule::getNBonds ( )

inline

Returns the total number of bonds in this molecule.

Definition at line 164 of file Molecule.hpp.

Referenced by OpenMD::SimInfo::addMolecule(), and OpenMD::SimInfo::removeMolecule().

getNConstraintPairs()

size_t OpenMD::Molecule::getNConstraintPairs ( )

inline

Returns the total number of constraints in this molecule.

Definition at line 185 of file Molecule.hpp.

Referenced by OpenMD::SimInfo::addMolecule(), and OpenMD::SimInfo::removeMolecule().

getNCutoffGroups()

size_t OpenMD::Molecule::getNCutoffGroups ( )

inline

Returns the total number of cutoff groups in this molecule.

Definition at line 182 of file Molecule.hpp.

Referenced by OpenMD::SimInfo::addMolecule(), and OpenMD::SimInfo::removeMolecule().

getNFluctuatingCharges()

size_t OpenMD::Molecule::getNFluctuatingCharges ( )

inline

Returns the total number of fluctuating charges in this molecule.

Definition at line 188 of file Molecule.hpp.

getNHBondAcceptors()

size_t OpenMD::Molecule::getNHBondAcceptors ( )

inline

Returns the total number of Hydrogen Bond acceptors in this molecule.

Definition at line 193 of file Molecule.hpp.

getNHBondDonors()

size_t OpenMD::Molecule::getNHBondDonors ( )

inline

Returns the total number of Hydrogen Bond donors in this molecule.

Definition at line 190 of file Molecule.hpp.

getNIntegrableObjects()

size_t OpenMD::Molecule::getNIntegrableObjects ( )

inline

Returns the total number of integrable objects in this molecule.

Definition at line 179 of file Molecule.hpp.

Referenced by OpenMD::SimInfo::addMolecule(), and OpenMD::SimInfo::removeMolecule().

getNInversions()

size_t OpenMD::Molecule::getNInversions ( )

inline

Returns the total number of improper torsions in this molecule.

Definition at line 173 of file Molecule.hpp.

Referenced by OpenMD::SimInfo::addMolecule(), and OpenMD::SimInfo::removeMolecule().

getNRigidBodies()

size_t OpenMD::Molecule::getNRigidBodies ( )

inline

Returns the total number of rigid bodies in this molecule.

Definition at line 176 of file Molecule.hpp.

Referenced by OpenMD::SimInfo::addMolecule(), and OpenMD::SimInfo::removeMolecule().

getNTorsions()

size_t OpenMD::Molecule::getNTorsions ( )

inline

Returns the total number of torsions in this molecule.

Definition at line 170 of file Molecule.hpp.

Referenced by OpenMD::SimInfo::addMolecule(), and OpenMD::SimInfo::removeMolecule().

getPotential()

RealType OpenMD::Molecule::getPotential

(

)

Returns the total potential energy of short range interaction of this molecule.

Definition at line 370 of file Molecule.cpp.

getPrevCom()

Vector3d OpenMD::Molecule::getPrevCom

(

)

Returns the center of mass position of this molecule in the previous snapshot.

Returns

the center of mass position of this molecule.

Definition at line 279 of file Molecule.cpp.

References OpenMD::StuntDouble::getMass(), and OpenMD::StuntDouble::getPrevPos().

getProperties()

std::vector< std::shared_ptr< GenericData > > OpenMD::Molecule::getProperties

(

)

Returns all of the properties in PropertyMap.

Returns

all of the properties in PropertyMap

Definition at line 416 of file Molecule.cpp.

getPropertyByName()

std::shared_ptr< GenericData > OpenMD::Molecule::getPropertyByName

(

const std::string &

propName

)

Returns property.

Parameters

propName

name of property

Returns

a pointer point to property with propName. If no property named propName exists, return NULL

Definition at line 420 of file Molecule.cpp.

getPropertyNames()

std::vector< std::string > OpenMD::Molecule::getPropertyNames

(

)

Returns all names of properties.

Returns

all names of properties

Definition at line 412 of file Molecule.cpp.

getRegion()

int OpenMD::Molecule::getRegion ( )

inline

Definition at line 117 of file Molecule.hpp.

getRigidBodyAt()

RigidBody * OpenMD::Molecule::getRigidBodyAt ( unsigned int i )

inline

Definition at line 200 of file Molecule.hpp.

getStampId()

int OpenMD::Molecule::getStampId ( )

inline

Returns the stamp id of this molecule.

Note

Ideally, every molecule should keep a pointer of its molecule stamp instead of its stamp id. However, the pointer will become invalid, if the molecule migrate to other processor.

Definition at line 116 of file Molecule.hpp.

getType()

std::string OpenMD::Molecule::getType ( )

inline

Returns the name of the molecule.

Definition at line 120 of file Molecule.hpp.

moveCom()

void OpenMD::Molecule::moveCom

(

const Vector3d &

delta

)

Moves the center of this molecule.

Definition at line 341 of file Molecule.cpp.

References OpenMD::StuntDouble::getPos(), and OpenMD::StuntDouble::setPos().

nextAtom()

Atom * OpenMD::Molecule::nextAtom ( std::vector< Atom * >::iterator & i )

inline

Definition at line 210 of file Molecule.hpp.

nextBend()

Bend * OpenMD::Molecule::nextBend ( std::vector< Bend * >::iterator & i )

inline

Definition at line 230 of file Molecule.hpp.

nextBond()

Bond * OpenMD::Molecule::nextBond ( std::vector< Bond * >::iterator & i )

inline

Definition at line 220 of file Molecule.hpp.

nextConstraintElem()

ConstraintElem * OpenMD::Molecule::nextConstraintElem ( std::vector< ConstraintElem * >::iterator & i )

inline

Definition at line 303 of file Molecule.hpp.

nextConstraintPair()

ConstraintPair * OpenMD::Molecule::nextConstraintPair ( std::vector< ConstraintPair * >::iterator & i )

inline

Definition at line 291 of file Molecule.hpp.

nextCutoffGroup()

CutoffGroup * OpenMD::Molecule::nextCutoffGroup ( std::vector< CutoffGroup * >::iterator & i )

inline

Definition at line 280 of file Molecule.hpp.

nextFluctuatingCharge()

Atom * OpenMD::Molecule::nextFluctuatingCharge ( std::vector< Atom * >::iterator & i )

inline

Definition at line 314 of file Molecule.hpp.

nextHBondAcceptor()

Atom * OpenMD::Molecule::nextHBondAcceptor ( std::vector< Atom * >::iterator & i )

inline

Definition at line 334 of file Molecule.hpp.

nextHBondDonor()

HBondDonor * OpenMD::Molecule::nextHBondDonor ( std::vector< HBondDonor * >::iterator & i )

inline

Definition at line 324 of file Molecule.hpp.

nextIntegrableObject()

StuntDouble * OpenMD::Molecule::nextIntegrableObject ( std::vector< StuntDouble * >::iterator & i )

inline

Definition at line 270 of file Molecule.hpp.

nextInversion()

Inversion * OpenMD::Molecule::nextInversion ( std::vector< Inversion * >::iterator & i )

inline

Definition at line 250 of file Molecule.hpp.

nextRigidBody()

RigidBody * OpenMD::Molecule::nextRigidBody ( std::vector< RigidBody * >::iterator & i )

inline

Definition at line 260 of file Molecule.hpp.

nextTorsion()

Torsion * OpenMD::Molecule::nextTorsion ( std::vector< Torsion * >::iterator & i )

inline

Definition at line 240 of file Molecule.hpp.

removeProperty()

void OpenMD::Molecule::removeProperty

(

const std::string &

propName

)

Removes property from PropertyMap by name.

Parameters

propName

the name of property to be removed

Definition at line 408 of file Molecule.cpp.

setCom()

void OpenMD::Molecule::setCom

(

const Vector3d &

newCom

)

Sets the center of this molecule.

Definition at line 336 of file Molecule.cpp.

setConstrainTotalCharge()

void OpenMD::Molecule::setConstrainTotalCharge ( bool ctc )

inline

Definition at line 128 of file Molecule.hpp.

setGlobalIndex()

void OpenMD::Molecule::setGlobalIndex ( int index )

inline

Sets the global index of this molecule.

Parameters

index

new global index to be set

Definition at line 126 of file Molecule.hpp.

Friends And Related Symbol Documentation

operator<<

std::ostream & operator<< ( std::ostream & o, Molecule & mol )

friend

Definition at line 425 of file Molecule.cpp.

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

• primitives/Molecule.hpp
• primitives/Molecule.cpp