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Man Pages


Manual Reference Pages  -  SC_REDUNDMOLECULARCOOR (3)

NAME

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

CONTENTS

Synopsis

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.

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Version 2.3.1 SC::REDUNDMOLECULARCOOR (3) Sun Apr 3 2016

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