SumIntCoor is used to construct linear combinations of internal coordinates. More...

#include <chemistry/molecule/coor.h>

Inheritance diagram for sc::SumIntCoor:

Public Member Functions
	SumIntCoor (StateIn &)

	SumIntCoor (const char *)
	This constructor takes a string containing a label for this coordinate.

	SumIntCoor (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...

int	n ()
	Returns the number of coordinates in this linear combination.

void	add (Ref< IntCoor > &, double coef)
	Add a coordinate to the linear combination. More...

void	normalize ()
	This function normalizes all the coefficients.

double	preferred_value () const
	Returns the value of the coordinate in a.u. and radians.

const char *	ctype () const
	Always returns `‘SUM’'.

void	print_details (const Ref< Molecule > &, std::ostream &=ExEnv::out0()) const
	Print the individual coordinates in the sum with their coefficients.

double	force_constant (Ref< Molecule > &)
	Returns the weighted sum of the individual force constants.

void	update_value (const Ref< Molecule > &)
	Recalculate the value of the coordinate.

void	bmat (const Ref< Molecule > &, RefSCVector &bmat, double coef=1.0)
	Fill in a row the the B matrix.

int	equivalent (Ref< IntCoor > &)
	Always returns 0.

Public Member Functions inherited from sc::IntCoor
	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...

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 void	print (std::ostream &o=ExEnv::out0()) const
	Print information about the coordinate.

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 &)

Protected Attributes inherited from sc::IntCoor
char *	label_

double	value_

Static Protected Attributes inherited from sc::IntCoor
static double	bohr_conv

static double	radian_conv

Detailed Description

SumIntCoor is used to construct linear combinations of internal coordinates.

The following is a sample ParsedKeyVal input for a SumIntCoor object:

  sumintcoor<SumIntCoor>: (
    coor: [
      <StreSimpleCo>:( atoms = [ 1 2 ] )
      <StreSimpleCo>:( atoms = [ 2 3 ] )
      ]
    coef = [ 1.0 1.0 ]
    )

Constructor & Destructor Documentation

◆ SumIntCoor()

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

The KeyVal constructor.

coor

A vector of IntCoor objects that define the summed coordinates.

coef

A vector of floating point numbers that gives the coefficients of the summed coordinates.

Member Function Documentation

◆ add()

void sc::SumIntCoor::add	(	Ref< IntCoor > &	,
		double	coef
	)

Add a coordinate to the linear combination.

coef is the coefficient for the added coordinate.

◆ save_data_state()

void sc::SumIntCoor::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::IntCoor.

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

src/lib/chemistry/molecule/coor.h