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'.

Detailed Description

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

Member Function Documentation

  void sc::RedundMolecularCoor::form_coordinates (intkeep_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

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