DragonFly On-Line Manual Pages

sc::RedundMolecularCoor(3)           MPQC           sc::RedundMolecularCoor(3)

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::form_coordinates (int keep_variable = 0)
       [virtual]
       Actually form the variable and constant internal coordinates from the
       simple internal coordinates.

       Implements sc::IntMolecularCoor.

   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
       Generated automatically by Doxygen for MPQC from the source code.

Version 2.3.1                   Fri Feb 19 2016     sc::RedundMolecularCoor(3)