sc::intcoor(3)

NAME

sc::IntCoor - The IntCoor abstract class describes an in

ternal
coordinate of a molecule.

SYNOPSIS

#include <coor.h>
Inherits sc::SavableState.
Inherited by sc::SimpleCo, and sc::SumIntCoor.
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
static double bohr_conv
static double radian_conv

Detailed Description

The IntCoor abstract class describes an internal coordi

nate of a
molecule.

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 coordi

nates 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

void sc::IntCoor::save_data_state (StateOut &) [virtual]

Save the base classes (with save_data_state) and the mem

bers 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.

virtual double sc::IntCoor::force_constant (Ref< Molecule > &)

[pure

virtual]
Returns the value of the force constant associated with

this
coordinate.

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

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.

Author

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source code.

Version 2.3.1 15 Mar 2008

sc::IntCoor(3)