sc::IntCoor(3) MPQC sc::IntCoor(3)NAME
sc::IntCoor - The IntCoor abstract class describes an internal
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
Additional Inherited Members
Detailed Description
The IntCoor abstract class describes an internal coordinate 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 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
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.
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.
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.
Author
Generated automatically by Doxygen for MPQC from the source code.
Version 2.3.1 Fri Feb 19 2016 sc::IntCoor(3)
