NAME

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

SYNOPSIS

       #include <coor.h>

       Inherits sc::IntMolecularCoor.

   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.

   Additional Inherited Members

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.

Author

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