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::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.
- 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.
Author
- Generated automatically by Doxygen for MPQC from the source code.