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sc::RedundMolecularCoor Class Reference

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

#include <coor.h>

Inheritance diagram for sc::RedundMolecularCoor:

sc::IntMolecularCoor sc::MolecularCoor sc::SavableState sc::DescribedClass sc::RefCount sc::Identity List of all members.

Public Member Functions

 RedundMolecularCoor (Ref< Molecule > &mol)
 RedundMolecularCoor (StateIn &)
 RedundMolecularCoor (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.

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 sc::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 sc::IntMolecularCoor.


The documentation for this class was generated from the following file:
Generated at Tue Jan 6 14:24:15 2004 for MPQC 2.2.1 using the documentation package Doxygen 1.3.4.