Integrators

Classes
class	tinker::IntegratorStaticData
class	tinker::BasicPropagator
	The interface class of a Verlet or an RESPA-Verlet MD step. More...
class	tinker::VerletDevice
class	tinker::RespaDevice
class	tinker::LogVDevice
class	tinker::BasicIntegrator
class	tinker::VerletIntegrator
class	tinker::RespaIntegrator
class	tinker::Nhc96Integrator
class	tinker::LP22Integrator
class	tinker::LeapFrogLPIntegrator

Enumerations
enum class	tinker::PropagatorEnum { tinker::PropagatorEnum::RESPA , tinker::PropagatorEnum::VERLET , tinker::PropagatorEnum::m_LOGV }
enum class	tinker::IntegratorEnum {   tinker::IntegratorEnum::BEEMAN , tinker::IntegratorEnum::RESPA , tinker::IntegratorEnum::VERLET , tinker::IntegratorEnum::LEAPFROGLP ,   tinker::IntegratorEnum::LP2022 , tinker::IntegratorEnum::NHC1996 , tinker::IntegratorEnum::NHC2006 }

Functions
void	tinker::mdIntegrateData (RcOp)
void	tinker::mdPropagate (int nsteps, time_prec dt_ps)
const TimeScaleConfig &	tinker::respaTSConfig ()

Variables
constexpr unsigned	tinker::RESPA_FAST = 1
constexpr unsigned	tinker::RESPA_SLOW = 2
grad_prec *	tinker::gx1
	Gradient for the fast RESPA energy terms. More...
grad_prec *	tinker::gy1
	Gradient for the fast RESPA energy terms. More...
grad_prec *	tinker::gz1
	Gradient for the fast RESPA energy terms. More...
grad_prec *	tinker::gx2
	Gradient for the slow RESPA energy terms. More...
grad_prec *	tinker::gy2
	Gradient for the slow RESPA energy terms. More...
grad_prec *	tinker::gz2
	Gradient for the slow RESPA energy terms. More...

Detailed Description

---

Class Documentation

tinker::IntegratorStaticData

class tinker::IntegratorStaticData

Static Protected Attributes
static bool	applyBaro
static bool	printPressure
static bool	atomic
static bool	aniso
static bool	semiiso
static int	nrespa
static double	dofP
static int	arrayLength
static const int(*	indexArray )[2]
static const int	AnisoArray [6][2]
static constexpr int	AnisoOrthoOrOct = 3
static constexpr int	AnisoMono = 4
static constexpr int	AnisoTri = 6
static const int	SemiArray [4][2]
static constexpr int	SemiOrthoOrOct = 2
static constexpr int	SemiMono = 3
static constexpr int	SemiTri = 4

Member Data Documentation

aniso

bool tinker::IntegratorStaticData::aniso

staticprotected

AnisoArray

const int tinker::IntegratorStaticData::AnisoArray[6][2]

staticprotected

AnisoMono

constexpr int tinker::IntegratorStaticData::AnisoMono = 4

staticconstexprprotected

AnisoOrthoOrOct

constexpr int tinker::IntegratorStaticData::AnisoOrthoOrOct = 3

staticconstexprprotected

AnisoTri

constexpr int tinker::IntegratorStaticData::AnisoTri = 6

staticconstexprprotected

applyBaro

bool tinker::IntegratorStaticData::applyBaro

staticprotected

arrayLength

int tinker::IntegratorStaticData::arrayLength

staticprotected

atomic

bool tinker::IntegratorStaticData::atomic

staticprotected

dofP

double tinker::IntegratorStaticData::dofP

staticprotected

indexArray

const int(* tinker::IntegratorStaticData::indexArray)[2]

staticprotected

nrespa

int tinker::IntegratorStaticData::nrespa

staticprotected

printPressure

bool tinker::IntegratorStaticData::printPressure

staticprotected

SemiArray

const int tinker::IntegratorStaticData::SemiArray[4][2]

staticprotected

semiiso

bool tinker::IntegratorStaticData::semiiso

staticprotected

SemiMono

constexpr int tinker::IntegratorStaticData::SemiMono = 3

staticconstexprprotected

SemiOrthoOrOct

constexpr int tinker::IntegratorStaticData::SemiOrthoOrOct = 2

staticconstexprprotected

SemiTri

constexpr int tinker::IntegratorStaticData::SemiTri = 4

staticconstexprprotected

tinker::BasicPropagator

class tinker::BasicPropagator

The interface class of a Verlet or an RESPA-Verlet MD step.

Public Member Functions
virtual	~BasicPropagator ()
bool	ifSave (int istep) const
	Logical flag governing saving an MD step. More...
virtual void	pos (time_prec t)
	Position update. More...
virtual void	vel1 (time_prec t)
	The first half-step velocity update. More...
virtual void	vel2 (time_prec t)
	The second half-step velocity update. More...
virtual void	velR0 (time_prec t)
	Velocity update for the inner RESPA time steps. More...
virtual void	velR1 (time_prec t, int nrespa)
	The first half-step velocity update for RESPA. More...
virtual void	velR2 (time_prec t, int nrespa)
	The second half-step velocity update for RESPA. More...
void	rattleSave ()
void	rattle (time_prec dt)
void	rattle2 (time_prec dt, bool useVirial)
Static Public Member Functions
static BasicPropagator *	create (int nRespaLogV, PropagatorEnum pe)
Protected Member Functions
	BasicPropagator (int nrspa)

Additional Inherited Members
Static Protected Attributes inherited from tinker::IntegratorStaticData
static bool	applyBaro
static bool	printPressure
static bool	atomic
static bool	aniso
static bool	semiiso
static int	nrespa
static double	dofP
static int	arrayLength
static const int(*	indexArray )[2]
static const int	AnisoArray [6][2]
static constexpr int	AnisoOrthoOrOct = 3
static constexpr int	AnisoMono = 4
static constexpr int	AnisoTri = 6
static const int	SemiArray [4][2]
static constexpr int	SemiOrthoOrOct = 2
static constexpr int	SemiMono = 3
static constexpr int	SemiTri = 4

Constructor & Destructor Documentation

BasicPropagator()

tinker::BasicPropagator::BasicPropagator ( int  nrspa )

protected

~BasicPropagator()

virtual tinker::BasicPropagator::~BasicPropagator ( )

virtual

Member Function Documentation

create()

static BasicPropagator * tinker::BasicPropagator::create ( int  nRespaLogV, PropagatorEnum  pe  )

static

ifSave()

bool tinker::BasicPropagator::ifSave

(

int

istep

)

const

Logical flag governing saving an MD step.

Parameters

istep

Current number of MD step, starting from 1.

pos()

virtual void tinker::BasicPropagator::pos ( time_prec  t )

virtual

Position update.

Parameters

t	Actual time interval.

Reimplemented in tinker::LogVDevice.

rattle()

void tinker::BasicPropagator::rattle

(

time_prec

dt

)

rattle2()

void tinker::BasicPropagator::rattle2	(	time_prec	dt,
		bool	useVirial
	)

rattleSave()

void tinker::BasicPropagator::rattleSave

(

)

vel1()

virtual void tinker::BasicPropagator::vel1 ( time_prec  t )

virtual

The first half-step velocity update.

Parameters

t	Actual time interval, i.e., half-step.

Reimplemented in tinker::LogVDevice.

vel2()

virtual void tinker::BasicPropagator::vel2 ( time_prec  t )

virtual

The second half-step velocity update.

Parameters

t	Actual time interval, i.e., half-step.

Reimplemented in tinker::LogVDevice.

velR0()

virtual void tinker::BasicPropagator::velR0 ( time_prec  t )

inlinevirtual

Velocity update for the inner RESPA time steps.

Parameters

t	Actual time interval, i.e., time-step/nrespa.

Reimplemented in tinker::RespaDevice, and tinker::LogVDevice.

velR1()

virtual void tinker::BasicPropagator::velR1 ( time_prec  t, int  nrespa  )

inlinevirtual

The first half-step velocity update for RESPA.

Parameters

t	Actual time interval, i.e., half-step.
nrespa	Number of inner RESPA steps per time-step.

Reimplemented in tinker::RespaDevice, and tinker::LogVDevice.

velR2()

virtual void tinker::BasicPropagator::velR2 ( time_prec  t, int  nrespa  )

inlinevirtual

The second half-step velocity update for RESPA.

Parameters

t	Actual time interval, i.e., half-step.
nrespa	Number of inner RESPA steps per time-step.

Reimplemented in tinker::RespaDevice, and tinker::LogVDevice.

tinker::VerletDevice

class tinker::VerletDevice

Public Member Functions
	VerletDevice ()
	~VerletDevice ()
Public Member Functions inherited from tinker::BasicPropagator
virtual	~BasicPropagator ()
bool	ifSave (int istep) const
	Logical flag governing saving an MD step. More...
virtual void	pos (time_prec t)
	Position update. More...
virtual void	vel1 (time_prec t)
	The first half-step velocity update. More...
virtual void	vel2 (time_prec t)
	The second half-step velocity update. More...
virtual void	velR0 (time_prec t)
	Velocity update for the inner RESPA time steps. More...
virtual void	velR1 (time_prec t, int nrespa)
	The first half-step velocity update for RESPA. More...
virtual void	velR2 (time_prec t, int nrespa)
	The second half-step velocity update for RESPA. More...
void	rattleSave ()
void	rattle (time_prec dt)
void	rattle2 (time_prec dt, bool useVirial)

Additional Inherited Members
Static Public Member Functions inherited from tinker::BasicPropagator
static BasicPropagator *	create (int nRespaLogV, PropagatorEnum pe)
Protected Member Functions inherited from tinker::BasicPropagator
	BasicPropagator (int nrspa)
Static Protected Attributes inherited from tinker::IntegratorStaticData
static bool	applyBaro
static bool	printPressure
static bool	atomic
static bool	aniso
static bool	semiiso
static int	nrespa
static double	dofP
static int	arrayLength
static const int(*	indexArray )[2]
static const int	AnisoArray [6][2]
static constexpr int	AnisoOrthoOrOct = 3
static constexpr int	AnisoMono = 4
static constexpr int	AnisoTri = 6
static const int	SemiArray [4][2]
static constexpr int	SemiOrthoOrOct = 2
static constexpr int	SemiMono = 3
static constexpr int	SemiTri = 4

Constructor & Destructor Documentation

VerletDevice()

tinker::VerletDevice::VerletDevice

(

)

~VerletDevice()

tinker::VerletDevice::~VerletDevice

(

)

tinker::RespaDevice

class tinker::RespaDevice

Public Member Functions
	RespaDevice ()
	~RespaDevice ()
void	velR0 (time_prec t) override
	Velocity update for the inner RESPA time steps. More...
void	velR1 (time_prec t, int nrespa) override
	The first half-step velocity update for RESPA. More...
void	velR2 (time_prec t, int nrespa) override
	The second half-step velocity update for RESPA. More...
Public Member Functions inherited from tinker::BasicPropagator
virtual	~BasicPropagator ()
bool	ifSave (int istep) const
	Logical flag governing saving an MD step. More...
virtual void	pos (time_prec t)
	Position update. More...
virtual void	vel1 (time_prec t)
	The first half-step velocity update. More...
virtual void	vel2 (time_prec t)
	The second half-step velocity update. More...
virtual void	velR0 (time_prec t)
	Velocity update for the inner RESPA time steps. More...
virtual void	velR1 (time_prec t, int nrespa)
	The first half-step velocity update for RESPA. More...
virtual void	velR2 (time_prec t, int nrespa)
	The second half-step velocity update for RESPA. More...
void	rattleSave ()
void	rattle (time_prec dt)
void	rattle2 (time_prec dt, bool useVirial)
Protected Member Functions
	RespaDevice (int nrspa)
Protected Member Functions inherited from tinker::BasicPropagator
	BasicPropagator (int nrspa)

Additional Inherited Members
Static Public Member Functions inherited from tinker::BasicPropagator
static BasicPropagator *	create (int nRespaLogV, PropagatorEnum pe)
Static Protected Attributes inherited from tinker::IntegratorStaticData
static bool	applyBaro
static bool	printPressure
static bool	atomic
static bool	aniso
static bool	semiiso
static int	nrespa
static double	dofP
static int	arrayLength
static const int(*	indexArray )[2]
static const int	AnisoArray [6][2]
static constexpr int	AnisoOrthoOrOct = 3
static constexpr int	AnisoMono = 4
static constexpr int	AnisoTri = 6
static const int	SemiArray [4][2]
static constexpr int	SemiOrthoOrOct = 2
static constexpr int	SemiMono = 3
static constexpr int	SemiTri = 4

Constructor & Destructor Documentation

RespaDevice() [1/2]

tinker::RespaDevice::RespaDevice ( int  nrspa )

protected

RespaDevice() [2/2]

tinker::RespaDevice::RespaDevice

(

)

~RespaDevice()

tinker::RespaDevice::~RespaDevice

(

)

Member Function Documentation

velR0()

void tinker::RespaDevice::velR0 ( time_prec  t )

overridevirtual

Velocity update for the inner RESPA time steps.

Parameters

t	Actual time interval, i.e., time-step/nrespa.

Reimplemented from tinker::BasicPropagator.

Reimplemented in tinker::LogVDevice.

velR1()

void tinker::RespaDevice::velR1 ( time_prec  t, int  nrespa  )

overridevirtual

The first half-step velocity update for RESPA.

Parameters

t	Actual time interval, i.e., half-step.
nrespa	Number of inner RESPA steps per time-step.

Reimplemented from tinker::BasicPropagator.

Reimplemented in tinker::LogVDevice.

velR2()

void tinker::RespaDevice::velR2 ( time_prec  t, int  nrespa  )

overridevirtual

The second half-step velocity update for RESPA.

Parameters

t	Actual time interval, i.e., half-step.
nrespa	Number of inner RESPA steps per time-step.

Reimplemented from tinker::BasicPropagator.

Reimplemented in tinker::LogVDevice.

tinker::LogVDevice

class tinker::LogVDevice

Public Member Functions
	LogVDevice (int nrspa)
	~LogVDevice ()
void	pos (time_prec t) override
	Position update. More...
void	vel1 (time_prec t) override
	The first half-step velocity update. More...
void	vel2 (time_prec t) override
	The second half-step velocity update. More...
void	velR0 (time_prec t) override
	Velocity update for the inner RESPA time steps. More...
void	velR1 (time_prec t, int nrespa) override
	The first half-step velocity update for RESPA. More...
void	velR2 (time_prec t, int nrespa) override
	The second half-step velocity update for RESPA. More...
Public Member Functions inherited from tinker::RespaDevice
	RespaDevice ()
	~RespaDevice ()
void	velR0 (time_prec t) override
	Velocity update for the inner RESPA time steps. More...
void	velR1 (time_prec t, int nrespa) override
	The first half-step velocity update for RESPA. More...
void	velR2 (time_prec t, int nrespa) override
	The second half-step velocity update for RESPA. More...
Public Member Functions inherited from tinker::BasicPropagator
virtual	~BasicPropagator ()
bool	ifSave (int istep) const
	Logical flag governing saving an MD step. More...
virtual void	pos (time_prec t)
	Position update. More...
virtual void	vel1 (time_prec t)
	The first half-step velocity update. More...
virtual void	vel2 (time_prec t)
	The second half-step velocity update. More...
virtual void	velR0 (time_prec t)
	Velocity update for the inner RESPA time steps. More...
virtual void	velR1 (time_prec t, int nrespa)
	The first half-step velocity update for RESPA. More...
virtual void	velR2 (time_prec t, int nrespa)
	The second half-step velocity update for RESPA. More...
void	rattleSave ()
void	rattle (time_prec dt)
void	rattle2 (time_prec dt, bool useVirial)
Protected Member Functions
void	velImpl (time_prec t, int idx, int nrespa)
Protected Member Functions inherited from tinker::RespaDevice
	RespaDevice (int nrspa)
Protected Member Functions inherited from tinker::BasicPropagator
	BasicPropagator (int nrspa)

Additional Inherited Members
Static Public Member Functions inherited from tinker::BasicPropagator
static BasicPropagator *	create (int nRespaLogV, PropagatorEnum pe)
Static Protected Attributes inherited from tinker::IntegratorStaticData
static bool	applyBaro
static bool	printPressure
static bool	atomic
static bool	aniso
static bool	semiiso
static int	nrespa
static double	dofP
static int	arrayLength
static const int(*	indexArray )[2]
static const int	AnisoArray [6][2]
static constexpr int	AnisoOrthoOrOct = 3
static constexpr int	AnisoMono = 4
static constexpr int	AnisoTri = 6
static const int	SemiArray [4][2]
static constexpr int	SemiOrthoOrOct = 2
static constexpr int	SemiMono = 3
static constexpr int	SemiTri = 4

Constructor & Destructor Documentation

LogVDevice()

tinker::LogVDevice::LogVDevice

(

int

nrspa

)

~LogVDevice()

tinker::LogVDevice::~LogVDevice

(

)

Member Function Documentation

pos()

void tinker::LogVDevice::pos ( time_prec  t )

overridevirtual

Position update.

Parameters

t	Actual time interval.

Reimplemented from tinker::BasicPropagator.

vel1()

void tinker::LogVDevice::vel1 ( time_prec  t )

overridevirtual

The first half-step velocity update.

Parameters

t	Actual time interval, i.e., half-step.

Reimplemented from tinker::BasicPropagator.

vel2()

void tinker::LogVDevice::vel2 ( time_prec  t )

overridevirtual

The second half-step velocity update.

Parameters

t	Actual time interval, i.e., half-step.

Reimplemented from tinker::BasicPropagator.

velImpl()

void tinker::LogVDevice::velImpl ( time_prec  t, int  idx, int  nrespa  )

protected

velR0()

void tinker::LogVDevice::velR0 ( time_prec  t )

overridevirtual

Velocity update for the inner RESPA time steps.

Parameters

t	Actual time interval, i.e., time-step/nrespa.

Reimplemented from tinker::RespaDevice.

velR1()

void tinker::LogVDevice::velR1 ( time_prec  t, int  nrespa  )

overridevirtual

The first half-step velocity update for RESPA.

Parameters

t	Actual time interval, i.e., half-step.
nrespa	Number of inner RESPA steps per time-step.

Reimplemented from tinker::RespaDevice.

velR2()

void tinker::LogVDevice::velR2 ( time_prec  t, int  nrespa  )

overridevirtual

The second half-step velocity update for RESPA.

Parameters

t	Actual time interval, i.e., half-step.
nrespa	Number of inner RESPA steps per time-step.

Reimplemented from tinker::RespaDevice.

tinker::BasicIntegrator

class tinker::BasicIntegrator

Public Member Functions
void	printDetail (FILE *)
	BasicIntegrator (int nRespaLogV, PropagatorEnum pe, ThermostatEnum te, BarostatEnum be)
	BasicIntegrator ()
virtual	~BasicIntegrator ()
virtual void	dynamic (int istep, time_prec dt)
Protected Member Functions
void	plan (int istep)
virtual const char *	name () const =0
virtual void	kickoff ()=0
Protected Attributes
BasicPropagator *	m_prop
BasicThermostat *	m_thermo
BasicBarostat *	m_baro
int	vers1
bool	save

Additional Inherited Members
Static Protected Attributes inherited from tinker::IntegratorStaticData
static bool	applyBaro
static bool	printPressure
static bool	atomic
static bool	aniso
static bool	semiiso
static int	nrespa
static double	dofP
static int	arrayLength
static const int(*	indexArray )[2]
static const int	AnisoArray [6][2]
static constexpr int	AnisoOrthoOrOct = 3
static constexpr int	AnisoMono = 4
static constexpr int	AnisoTri = 6
static const int	SemiArray [4][2]
static constexpr int	SemiOrthoOrOct = 2
static constexpr int	SemiMono = 3
static constexpr int	SemiTri = 4

Constructor & Destructor Documentation

BasicIntegrator() [1/2]

tinker::BasicIntegrator::BasicIntegrator	(	int	nRespaLogV,
		PropagatorEnum	pe,
		ThermostatEnum	te,
		BarostatEnum	be
	)

BasicIntegrator() [2/2]

tinker::BasicIntegrator::BasicIntegrator

(

)

~BasicIntegrator()

virtual tinker::BasicIntegrator::~BasicIntegrator ( )

virtual

Member Function Documentation

dynamic()

virtual void tinker::BasicIntegrator::dynamic ( int  istep, time_prec  dt  )

virtual

Reimplemented in tinker::Nhc96Integrator, and tinker::LeapFrogLPIntegrator.

kickoff()

virtual void tinker::BasicIntegrator::kickoff ( )

protectedpure virtual

Implemented in tinker::VerletIntegrator, tinker::RespaIntegrator, tinker::Nhc96Integrator, tinker::Nhc06Integrator, tinker::LP22Integrator, and tinker::LeapFrogLPIntegrator.

name()

virtual const char * tinker::BasicIntegrator::name ( ) const

protectedpure virtual

Implemented in tinker::VerletIntegrator, tinker::RespaIntegrator, tinker::Nhc96Integrator, tinker::Nhc06Integrator, tinker::LP22Integrator, and tinker::LeapFrogLPIntegrator.

plan()

void tinker::BasicIntegrator::plan ( int  istep )

protected

printDetail()

void tinker::BasicIntegrator::printDetail

(

FILE *

)

Member Data Documentation

m_baro

BasicBarostat* tinker::BasicIntegrator::m_baro

protected

m_prop

BasicPropagator* tinker::BasicIntegrator::m_prop

protected

m_thermo

BasicThermostat* tinker::BasicIntegrator::m_thermo

protected

save

bool tinker::BasicIntegrator::save

protected

vers1

int tinker::BasicIntegrator::vers1

protected

tinker::VerletIntegrator

class tinker::VerletIntegrator

Public Member Functions
	VerletIntegrator (ThermostatEnum te, BarostatEnum be)
Public Member Functions inherited from tinker::BasicIntegrator
void	printDetail (FILE *)
	BasicIntegrator (int nRespaLogV, PropagatorEnum pe, ThermostatEnum te, BarostatEnum be)
	BasicIntegrator ()
virtual	~BasicIntegrator ()
virtual void	dynamic (int istep, time_prec dt)
Static Public Member Functions
static void	KickOff ()
Protected Member Functions
const char *	name () const override
void	kickoff () override
Protected Member Functions inherited from tinker::BasicIntegrator
void	plan (int istep)
virtual const char *	name () const =0
virtual void	kickoff ()=0

Additional Inherited Members
Protected Attributes inherited from tinker::BasicIntegrator
BasicPropagator *	m_prop
BasicThermostat *	m_thermo
BasicBarostat *	m_baro
int	vers1
bool	save
Static Protected Attributes inherited from tinker::IntegratorStaticData
static bool	applyBaro
static bool	printPressure
static bool	atomic
static bool	aniso
static bool	semiiso
static int	nrespa
static double	dofP
static int	arrayLength
static const int(*	indexArray )[2]
static const int	AnisoArray [6][2]
static constexpr int	AnisoOrthoOrOct = 3
static constexpr int	AnisoMono = 4
static constexpr int	AnisoTri = 6
static const int	SemiArray [4][2]
static constexpr int	SemiOrthoOrOct = 2
static constexpr int	SemiMono = 3
static constexpr int	SemiTri = 4

Constructor & Destructor Documentation

VerletIntegrator()

tinker::VerletIntegrator::VerletIntegrator	(	ThermostatEnum	te,
		BarostatEnum	be
	)

Member Function Documentation

KickOff()

static void tinker::VerletIntegrator::KickOff ( )

static

kickoff()

void tinker::VerletIntegrator::kickoff ( )

overrideprotectedvirtual

Implements tinker::BasicIntegrator.

name()

const char * tinker::VerletIntegrator::name ( ) const

overrideprotectedvirtual

Implements tinker::BasicIntegrator.

tinker::RespaIntegrator

class tinker::RespaIntegrator

Public Member Functions
	RespaIntegrator (ThermostatEnum te, BarostatEnum be)
Public Member Functions inherited from tinker::BasicIntegrator
void	printDetail (FILE *)
	BasicIntegrator (int nRespaLogV, PropagatorEnum pe, ThermostatEnum te, BarostatEnum be)
	BasicIntegrator ()
virtual	~BasicIntegrator ()
virtual void	dynamic (int istep, time_prec dt)
Static Public Member Functions
static void	KickOff ()
Protected Member Functions
const char *	name () const override
void	kickoff () override
Protected Member Functions inherited from tinker::BasicIntegrator
void	plan (int istep)
virtual const char *	name () const =0
virtual void	kickoff ()=0

Additional Inherited Members
Protected Attributes inherited from tinker::BasicIntegrator
BasicPropagator *	m_prop
BasicThermostat *	m_thermo
BasicBarostat *	m_baro
int	vers1
bool	save
Static Protected Attributes inherited from tinker::IntegratorStaticData
static bool	applyBaro
static bool	printPressure
static bool	atomic
static bool	aniso
static bool	semiiso
static int	nrespa
static double	dofP
static int	arrayLength
static const int(*	indexArray )[2]
static const int	AnisoArray [6][2]
static constexpr int	AnisoOrthoOrOct = 3
static constexpr int	AnisoMono = 4
static constexpr int	AnisoTri = 6
static const int	SemiArray [4][2]
static constexpr int	SemiOrthoOrOct = 2
static constexpr int	SemiMono = 3
static constexpr int	SemiTri = 4

Constructor & Destructor Documentation

RespaIntegrator()

tinker::RespaIntegrator::RespaIntegrator	(	ThermostatEnum	te,
		BarostatEnum	be
	)

Member Function Documentation

KickOff()

static void tinker::RespaIntegrator::KickOff ( )

static

kickoff()

void tinker::RespaIntegrator::kickoff ( )

overrideprotectedvirtual

Implements tinker::BasicIntegrator.

name()

const char * tinker::RespaIntegrator::name ( ) const

overrideprotectedvirtual

Implements tinker::BasicIntegrator.

tinker::Nhc96Integrator

class tinker::Nhc96Integrator

Public Member Functions
	Nhc96Integrator ()
void	dynamic (int, time_prec) override
Public Member Functions inherited from tinker::BasicIntegrator
void	printDetail (FILE *)
	BasicIntegrator (int nRespaLogV, PropagatorEnum pe, ThermostatEnum te, BarostatEnum be)
	BasicIntegrator ()
virtual	~BasicIntegrator ()
virtual void	dynamic (int istep, time_prec dt)
Protected Member Functions
const char *	name () const override
void	kickoff () override
Protected Member Functions inherited from tinker::BasicIntegrator
void	plan (int istep)
virtual const char *	name () const =0
virtual void	kickoff ()=0

Additional Inherited Members
Protected Attributes inherited from tinker::BasicIntegrator
BasicPropagator *	m_prop
BasicThermostat *	m_thermo
BasicBarostat *	m_baro
int	vers1
bool	save
Static Protected Attributes inherited from tinker::IntegratorStaticData
static bool	applyBaro
static bool	printPressure
static bool	atomic
static bool	aniso
static bool	semiiso
static int	nrespa
static double	dofP
static int	arrayLength
static const int(*	indexArray )[2]
static const int	AnisoArray [6][2]
static constexpr int	AnisoOrthoOrOct = 3
static constexpr int	AnisoMono = 4
static constexpr int	AnisoTri = 6
static const int	SemiArray [4][2]
static constexpr int	SemiOrthoOrOct = 2
static constexpr int	SemiMono = 3
static constexpr int	SemiTri = 4

Constructor & Destructor Documentation

Nhc96Integrator()

tinker::Nhc96Integrator::Nhc96Integrator

(

)

Member Function Documentation

dynamic()

void tinker::Nhc96Integrator::dynamic ( int  , time_prec    )

overridevirtual

Reimplemented from tinker::BasicIntegrator.

kickoff()

void tinker::Nhc96Integrator::kickoff ( )

overrideprotectedvirtual

Implements tinker::BasicIntegrator.

name()

const char * tinker::Nhc96Integrator::name ( ) const

overrideprotectedvirtual

Implements tinker::BasicIntegrator.

tinker::LP22Integrator

class tinker::LP22Integrator

Public Member Functions
	LP22Integrator (int nrspa)
Public Member Functions inherited from tinker::BasicIntegrator
void	printDetail (FILE *)
	BasicIntegrator (int nRespaLogV, PropagatorEnum pe, ThermostatEnum te, BarostatEnum be)
	BasicIntegrator ()
virtual	~BasicIntegrator ()
virtual void	dynamic (int istep, time_prec dt)
Protected Member Functions
const char *	name () const override
void	kickoff () override
Protected Member Functions inherited from tinker::BasicIntegrator
void	plan (int istep)
virtual const char *	name () const =0
virtual void	kickoff ()=0

Additional Inherited Members
Protected Attributes inherited from tinker::BasicIntegrator
BasicPropagator *	m_prop
BasicThermostat *	m_thermo
BasicBarostat *	m_baro
int	vers1
bool	save
Static Protected Attributes inherited from tinker::IntegratorStaticData
static bool	applyBaro
static bool	printPressure
static bool	atomic
static bool	aniso
static bool	semiiso
static int	nrespa
static double	dofP
static int	arrayLength
static const int(*	indexArray )[2]
static const int	AnisoArray [6][2]
static constexpr int	AnisoOrthoOrOct = 3
static constexpr int	AnisoMono = 4
static constexpr int	AnisoTri = 6
static const int	SemiArray [4][2]
static constexpr int	SemiOrthoOrOct = 2
static constexpr int	SemiMono = 3
static constexpr int	SemiTri = 4

Constructor & Destructor Documentation

LP22Integrator()

tinker::LP22Integrator::LP22Integrator

(

int

nrspa

)

Member Function Documentation

kickoff()

void tinker::LP22Integrator::kickoff ( )

overrideprotectedvirtual

Implements tinker::BasicIntegrator.

name()

const char * tinker::LP22Integrator::name ( ) const

overrideprotectedvirtual

Implements tinker::BasicIntegrator.

tinker::LeapFrogLPIntegrator

class tinker::LeapFrogLPIntegrator

Public Member Functions
	LeapFrogLPIntegrator ()
	~LeapFrogLPIntegrator ()
void	dynamic (int, time_prec) override
Public Member Functions inherited from tinker::BasicIntegrator
void	printDetail (FILE *)
	BasicIntegrator (int nRespaLogV, PropagatorEnum pe, ThermostatEnum te, BarostatEnum be)
	BasicIntegrator ()
virtual	~BasicIntegrator ()
virtual void	dynamic (int istep, time_prec dt)
Protected Member Functions
const char *	name () const override
void	kickoff () override
Protected Member Functions inherited from tinker::BasicIntegrator
void	plan (int istep)
virtual const char *	name () const =0
virtual void	kickoff ()=0

Additional Inherited Members
Protected Attributes inherited from tinker::BasicIntegrator
BasicPropagator *	m_prop
BasicThermostat *	m_thermo
BasicBarostat *	m_baro
int	vers1
bool	save
Static Protected Attributes inherited from tinker::IntegratorStaticData
static bool	applyBaro
static bool	printPressure
static bool	atomic
static bool	aniso
static bool	semiiso
static int	nrespa
static double	dofP
static int	arrayLength
static const int(*	indexArray )[2]
static const int	AnisoArray [6][2]
static constexpr int	AnisoOrthoOrOct = 3
static constexpr int	AnisoMono = 4
static constexpr int	AnisoTri = 6
static const int	SemiArray [4][2]
static constexpr int	SemiOrthoOrOct = 2
static constexpr int	SemiMono = 3
static constexpr int	SemiTri = 4

Constructor & Destructor Documentation

LeapFrogLPIntegrator()

tinker::LeapFrogLPIntegrator::LeapFrogLPIntegrator

(

)

~LeapFrogLPIntegrator()

tinker::LeapFrogLPIntegrator::~LeapFrogLPIntegrator

(

)

Member Function Documentation

dynamic()

void tinker::LeapFrogLPIntegrator::dynamic ( int  , time_prec    )

overridevirtual

Reimplemented from tinker::BasicIntegrator.

kickoff()

void tinker::LeapFrogLPIntegrator::kickoff ( )

overrideprotectedvirtual

Implements tinker::BasicIntegrator.

name()

const char * tinker::LeapFrogLPIntegrator::name ( ) const

overrideprotectedvirtual

Implements tinker::BasicIntegrator.

Enumeration Type Documentation

IntegratorEnum

enum class tinker::IntegratorEnum

strong

Enumerator
BEEMAN
RESPA
VERLET
LEAPFROGLP
LP2022
NHC1996
NHC2006

PropagatorEnum

enum class tinker::PropagatorEnum

strong

Enumerator
RESPA
VERLET
m_LOGV

Function Documentation

mdIntegrateData()

void tinker::mdIntegrateData

(

RcOp

)

mdPropagate()

void tinker::mdPropagate	(	int	nsteps,
		time_prec	dt_ps
	)

respaTSConfig()

const TimeScaleConfig & tinker::respaTSConfig

(

)

Variable Documentation

gx1

tinker::gx1

extern

Gradient for the fast RESPA energy terms.

gx2

tinker::gx2

extern

Gradient for the slow RESPA energy terms.

gy1

tinker::gy1

Gradient for the fast RESPA energy terms.

gy2

tinker::gy2

Gradient for the slow RESPA energy terms.

gz1

tinker::gz1

Gradient for the fast RESPA energy terms.

gz2

tinker::gz2

Gradient for the slow RESPA energy terms.

RESPA_FAST

constexpr unsigned tinker::RESPA_FAST = 1

constexpr

RESPA_SLOW

constexpr unsigned tinker::RESPA_SLOW = 2

constexpr