sc::TwoBodyGrid Class Reference

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. More...
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. More...
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. More...
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. More...
virtual void	save_vbase_state (StateOut &)
	Save the virtual bases for the object. More...
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. More...
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. More...
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. More...
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
void	unmanage ()
	Turn off the reference counting mechanism for this object. More...

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. More...
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. More...
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

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.

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

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