Class TwoBodyGrid describes a set of coordinates of 2 particles. More...

#include <chemistry/qc/mbptr12/twobodygrid.h>

Inheritance diagram for sc::TwoBodyGrid:

Public Member Functions
	TwoBodyGrid (StateIn &)

	TwoBodyGrid (const Ref< KeyVal > &)
	The KeyVal constructor.

void	save_data_state (StateOut &)
	Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them.

const std::string &	name () const

int	nelem () const

const SCVector3 &	origin () const

SCVector3	xyz1 (int i, const SCVector3 &O=SCVector3(0.0)) const
	Cartesian coordinates of particle 1 at grid point i with respect to origin O.

SCVector3	xyz2 (int i, const SCVector3 &O=SCVector3(0.0)) const
	Cartesian coordinates of particle 2 at grid point i with respect to origin O.

SCVector3	rtp1 (int i, const SCVector3 &O=SCVector3(0.0)) const
	Spherical polar coordinates of particle 1 at grid point i with respect to origin O.

SCVector3	rtp2 (int i, const SCVector3 &O=SCVector3(0.0)) const
	Spherical polar coordinates of particle 2 at grid point i with respect to origin O.

void	print (std::ostream &o=ExEnv::out0()) const
	Prints out this.

Public Member Functions inherited from sc::SavableState
SavableState &	operator= (const SavableState &)

void	save_state (StateOut &)
	Save the state of the object as specified by the StateOut object.

void	save_object_state (StateOut &)
	This can be used for saving state when the exact type of the object is known for both the save and the restore.

virtual void	save_vbase_state (StateOut &)
	Save the virtual bases for the object.

Public Member Functions inherited from sc::DescribedClass
	DescribedClass (const DescribedClass &)

DescribedClass &	operator= (const DescribedClass &)

ClassDesc *	class_desc () const MPQC__NOEXCEPT
	This returns the unique pointer to the ClassDesc corresponding to the given type_info object.

const char *	class_name () const
	Return the name of the object's exact type.

int	class_version () const
	Return the version of the class.

Ref< DescribedClass >	ref ()
	Return this object wrapped up in a Ref smart pointer.

Public Member Functions inherited from sc::RefCount
size_t	identifier () const
	Return the unique identifier for this object that can be compared for different objects of different types.

int	lock_ptr () const
	Lock this object.

int	unlock_ptr () const
	Unlock this object.

void	use_locks (bool inVal)
	start and stop using locks on this object

refcount_t	nreference () const
	Return the reference count.

refcount_t	reference ()
	Increment the reference count and return the new count.

refcount_t	dereference ()
	Decrement the reference count and return the new count.

int	managed () const
	Return 1 if the object is managed. Otherwise return 0.

Additional Inherited Members
Static Public Member Functions inherited from sc::SavableState
static void	save_state (SavableState *s, StateOut &)

static SavableState *	restore_state (StateIn &si)
	Restores objects saved with save_state.

static SavableState *	key_restore_state (StateIn &si, const char *keyword)
	Like restore_state, but keyword is used to override values while restoring.

static SavableState *	dir_restore_state (StateIn &si, const char objectname, const char keyword=0)

Protected Member Functions inherited from sc::SavableState
	SavableState (const SavableState &)

	SavableState (StateIn &)
	Each derived class StateIn CTOR handles the restore corresponding to calling save_object_state, save_vbase_state, and save_data_state listed above.

Protected Member Functions inherited from sc::RefCount
	RefCount (const RefCount &)

RefCount &	operator= (const RefCount &)

Detailed Description

Class TwoBodyGrid describes a set of coordinates of 2 particles.

Constructor & Destructor Documentation

◆ TwoBodyGrid()

sc::TwoBodyGrid::TwoBodyGrid ( const Ref< KeyVal > & )

The KeyVal constructor.

name

This string specifies the name for this grid.

origin

The 3-element vector specifies the Cartesian coordinates of the origin of the grid. The default is the origin of the reference coordinate frame.

polar

This boolean specifies whether coordinates of particles 1 and 2 are specified as polar or Cartesian vectors. The default is no (Cartesian).

r1

This vector of 3-element vectors specifies the positions of particle 1. There is no default.

r2

See r1.

ndim

This integer specifies the number of dimensions for this grid. Valid values are 1 and 2. The default is 2, i.e. for every position of particle 1 every position of particle 2 is included. Value of 1 is only valid if the number of elements in r1 and r2 is the same – then every r1[i] r2[i] pair of positions is included.

Member Function Documentation

◆ print()

void sc::TwoBodyGrid::print ( std::ostream & o = ExEnv::out0() ) const

virtual

Prints out this.

Reimplemented from sc::DescribedClass.

◆ save_data_state()

void sc::TwoBodyGrid::save_data_state ( StateOut & )

virtual

Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them.

This must be implemented by the derived class if the class has data.

Reimplemented from sc::SavableState.

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

src/lib/chemistry/qc/mbptr12/twobodygrid.h