sc::IntCoor Class Reference

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

#include <coor.h>

Inheritance diagram for sc::IntCoor:

[legend]Collaboration diagram for sc::IntCoor:

[legend]List of all members.

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.
	IntCoor (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.
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.
Protected Attributes
char *	label_
double	value_
Static Protected Attributes
double	bohr_conv
double	radian_conv

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Detailed Description

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

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Constructor & Destructor Documentation

sc::IntCoor::IntCoor (  const char *  label = 0  )

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

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.

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Member Function Documentation

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.

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:

• coor.h

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