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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:

IntMolecularCoor MolecularCoor SavableState DescribedClass RefCount Identity 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.


Detailed Description

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


Member Function Documentation

void RedundMolecularCoor::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 IntMolecularCoor.


The documentation for this class was generated from the following file:
Generated at Sat Nov 9 12:43:44 2002 for MPQC 2.0.4 using the documentation package Doxygen 1.2.15.