sc_RedundMolecularCoor3
The redundmolecularcoor class provides a redundant set of simple internal coordinates.
Usage
#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::guess_hessian (RefSymmSCMatrix & hessian) [virtual]
Form the approximate hessian.
Implements sc::MolecularCoor.
RefSymmSCMatrix sc::RedundMolecularCoor::inverse_hessian (RefSymmSCMatrix &) [virtual]
Invert the hessian.
Implements sc::MolecularCoor.
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.
Releases
6 releases since Debian 3.1 (Sarge); the text changed 5 times.