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RedundMolecularCoor Class Reference

The RedundMolecularCoor class provides a redundant set of simple internal coordinates. More...

#include <coor.h>

Inheritance diagram for RedundMolecularCoor

[legend]Collaboration diagram for RedundMolecularCoor:

[legend]List of all members.

Public Methods
	RedundMolecularCoor (Ref< Molecule > &mol)
	RedundMolecularCoor (StateIn &)
	RedundMolecularCoor (const Ref< KeyVal > &)
	The KeyVal constructor.
virtual	~RedundMolecularCoor ()
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...
void	form_coordinates (int keep_variable=0)
	Actually form the variable and constant internal coordinates from the simple internal coordinates.
void	guess_hessian (RefSymmSCMatrix &hessian)
	Form the approximate hessian.
RefSymmSCMatrix	inverse_hessian (RefSymmSCMatrix &)
	Invert the hessian.

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Detailed Description

The RedundMolecularCoor class provides a redundant set of simple internal coordinates.

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Member Function Documentation

void RedundMolecularCoor::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 IntMolecularCoor.

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

• coor.h

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