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

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Version 2.3.1                                    Sun Oct 4 2020                       sc::RedundMolecularCoor(3)

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

voidsc::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.

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

       #include <coor.h>

       Inherits sc::IntMolecularCoor.

   PublicMemberFunctionsRedundMolecularCoor (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.
       RefSymmSCMatrixinverse_hessian (RefSymmSCMatrix &)
           Invert the hessian.

   AdditionalInheritedMembers