The RedundMolecularCoor class provides a redundant set of simple internal coordinates. More...
#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. | |
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.
The documentation for this class was generated from the following file: