#include <coor.h>
Inheritance diagram for sc::RedundMolecularCoor:
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. |
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.