---

CartMolecularCoor Class Reference

The CartMolecularCoor class implements Cartesian coordinates in a way suitable for use in geometry optimizations. More...

#include <coor.h>

Inheritance diagram for CartMolecularCoor

[legend]Collaboration diagram for CartMolecularCoor:

[legend]List of all members.

Public Methods
	CartMolecularCoor (Ref< Molecule > &mol)
	CartMolecularCoor (StateIn &)
	CartMolecularCoor (const Ref< KeyVal > &)
	The KeyVal constructor.
virtual	~CartMolecularCoor ()
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 RefSCDimension	dim ()
	These implement the virtual functions inherited from MolecularCoor.
virtual int	to_cartesian (const Ref< Molecule > &,const RefSCVector &internal)
virtual int	to_internal (RefSCVector &internal)
	Fill in the vector ``internal'' with the current internal coordinates. More...
virtual int	to_cartesian (RefSCVector &cartesian, RefSCVector &internal)
	Convert the internal coordinate gradients in ``internal'' to Cartesian coordinates and copy these Cartesian coordinate gradients to ``cartesian''. More...
virtual int	to_internal (RefSCVector &internal, RefSCVector &cartesian)
	Convert the Cartesian coordinate gradients in ``cartesian'' to internal coordinates and copy these internal coordinate gradients to ``internal''. More...
virtual int	to_cartesian (RefSymmSCMatrix &cart, RefSymmSCMatrix &internal)
	Convert the internal coordinate Hessian ``internal'' to Cartesian coordinates and copy the result to ``cartesian''. More...
virtual int	to_internal (RefSymmSCMatrix &internal, RefSymmSCMatrix &cart)
	Convert the Cartesian coordinate Hessian ``cartesian'' to internal coordinates and copy the result to ``internal''. More...
virtual void	print (std::ostream &=ExEnv::out()) const
	Print the coordinate.
virtual void	print_simples (std::ostream &=ExEnv::out()) const
void	guess_hessian (RefSymmSCMatrix &hessian)
	Calculate an approximate hessian and place the result in ``hessian''.
RefSymmSCMatrix	inverse_hessian (RefSymmSCMatrix &)
	Given an Hessian, return the inverse of that hessian. More...
Protected Methods
virtual void	init ()
	Initializes the dimensions.
Protected Attributes
RefSCDimension	dim_

---

Detailed Description

The CartMolecularCoor class implements Cartesian coordinates in a way suitable for use in geometry optimizations.

CartMolecularCoor is a SavableState has StateIn and KeyVal constructors. CartMolecularCoor is derived from MolecularCoor.

---

Member Function Documentation

RefSymmSCMatrix CartMolecularCoor::inverse_hessian ( RefSymmSCMatrix & ) [virtual]

Given an Hessian, return the inverse of that hessian. For singular matrices this should return the generalized inverse. Reimplemented from MolecularCoor.

void CartMolecularCoor::save_data_state ( StateOut & s ) [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 MolecularCoor.

virtual int CartMolecularCoor::to_cartesian ( RefSymmSCMatrix & cart, RefSymmSCMatrix & internal ) [virtual]

Convert the internal coordinate Hessian ``internal'' to Cartesian coordinates and copy the result to ``cartesian''. Only the variable internal coordinate force constants are transformed. Reimplemented from MolecularCoor.

virtual int CartMolecularCoor::to_cartesian ( RefSCVector & cartesian, RefSCVector & internal ) [virtual]

Convert the internal coordinate gradients in ``internal'' to Cartesian coordinates and copy these Cartesian coordinate gradients to ``cartesian''. Only the variable internal coordinate gradients are transformed. Reimplemented from MolecularCoor.

virtual int CartMolecularCoor::to_internal ( RefSymmSCMatrix & internal, RefSymmSCMatrix & cart ) [virtual]

Convert the Cartesian coordinate Hessian ``cartesian'' to internal coordinates and copy the result to ``internal''. Only the variable internal coordinate force constants are calculated. Reimplemented from MolecularCoor.

virtual int CartMolecularCoor::to_internal ( RefSCVector & internal, RefSCVector & cartesian ) [virtual]

Convert the Cartesian coordinate gradients in ``cartesian'' to internal coordinates and copy these internal coordinate gradients to ``internal''. Only the variable internal coordinate gradients are calculated. Reimplemented from MolecularCoor.

virtual int CartMolecularCoor::to_internal ( RefSCVector & internal ) [virtual]

Fill in the vector ``internal'' with the current internal coordinates. Note that this member will update the values of the variable internal coordinates. Reimplemented from MolecularCoor.

---

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

• coor.h

---