sc::IntCoor Class Reference

The IntCoor abstract class describes an internal coordinate of a molecule. More...

#include <chemistry/molecule/coor.h>

Inheritance diagram for sc::IntCoor:

Public Member Functions
	IntCoor (StateIn &)
	IntCoor (const IntCoor &)
	IntCoor (const char *label=0)
	This constructor takes a string containing a label for the internal coordinate. More...
	IntCoor (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...
virtual const char *	label () const
	Returns the string containing the label for the internal coordinate.
virtual double	value () const
	Returns the value of the coordinate in atomic units or radians.
virtual void	set_value (double)
	Sets the value of the coordinate in atomic units or radians.
virtual double	preferred_value () const
	Returns the value of the coordinate in more familiar units.
virtual const char *	ctype () const =0
	Returns a string representation of the type of coordinate this is.
virtual void	print (std::ostream &o=ExEnv::out0()) const
	Print information about the coordinate.
virtual void	print_details (const Ref< Molecule > &, std::ostream &=ExEnv::out0()) const
virtual double	force_constant (Ref< Molecule > &)=0
	Returns the value of the force constant associated with this coordinate.
virtual void	update_value (const Ref< Molecule > &)=0
	Recalculate the value of the coordinate.
virtual void	bmat (const Ref< Molecule > &, RefSCVector &bmat, double coef=1.0)=0
	Fill in a row the the B matrix.
virtual int	equivalent (Ref< IntCoor > &)=0
	Test to see if this internal coordinate is equivalent to that one. More...
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...

Protected Attributes
char *	label_
double	value_

Static Protected Attributes
static double	bohr_conv
static double	radian_conv

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

The IntCoor abstract class describes an internal coordinate of a molecule.

Constructor & Destructor Documentation

IntCoor() [1/2]

sc::IntCoor::IntCoor

(

const char *

label = 0

)

This constructor takes a string containing a label for the internal coordinate.

The string is copied.

IntCoor() [2/2]

sc::IntCoor::IntCoor

(

const Ref< KeyVal > &

)

The KeyVal constructor.

label

A label for the coordinate using only to identify the coordinate to the user in printouts. The default is no label.

value

A value for the coordinate. In the way that coordinates are usually used, the default is to compute a value from the cartesian coordinates in a Molecule object.

unit

The unit in which the value is given. This can be bohr, anstrom, radian, and degree. The default is bohr for lengths and radian for angles.

Member Function Documentation

equivalent()

virtual int sc::IntCoor::equivalent ( Ref< IntCoor > &  )

pure virtual

Test to see if this internal coordinate is equivalent to that one.

The definition of equivalence is left up to the individual coordinates.

Implemented in sc::SumIntCoor, and sc::SimpleCo.

save_data_state()

void sc::IntCoor::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.

Reimplemented in sc::SumIntCoor, and sc::SimpleCo.

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

• src/lib/chemistry/molecule/coor.h