MPQC  3.0.0-alpha
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:
sc::SavableState sc::DescribedClass sc::RefCount

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 SCVector3origin () 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
SavableStateoperator= (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 &)
 
DescribedClassoperator= (const DescribedClass &)
 
ClassDescclass_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< DescribedClassref ()
 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 SavableStaterestore_state (StateIn &si)
 Restores objects saved with save_state. More...
 
static SavableStatekey_restore_state (StateIn &si, const char *keyword)
 Like restore_state, but keyword is used to override values while restoring.
 
static SavableStatedir_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 &)
 
RefCountoperator= (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.


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

Generated at Sun Jan 26 2020 23:24:13 for MPQC 3.0.0-alpha using the documentation package Doxygen 1.8.16.