Enter your search terms GNU-Darwin Web Submit search form

sc::CartMolecularCoor Class Reference The CartMolecularCoor class implements Cartesian coordinates in a way suitable for use in geometry optimizations. More... #include <coor.h> Inheritance diagram for sc::CartMolecularCoor: [legend]Collaboration diagram for sc::CartMolecularCoor: [legend]List of all members. Public Methods   CartMolecularCoor (Ref< Molecule > &mol)   CartMolecularCoor (StateIn &)   CartMolecularCoor (const Ref< KeyVal > &)   The KeyVal constructor. virtual  ~CartMolecularCoor () 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. More... virtual RefSCDimension  dim ()   These implement the virtual functions inherited from MolecularCoor. virtual int  to_cartesian (const Ref< Molecule > &, const RefSCVector &internal) virtual int  to_internal (RefSCVector &internal)   Fill in the vector ``internal'' with the current internal coordinates. More... virtual int  to_cartesian (RefSCVector &cartesian, RefSCVector &internal)   Convert the internal coordinate gradients in ``internal'' to Cartesian coordinates and copy these Cartesian coordinate gradients to ``cartesian''. More... virtual int  to_internal (RefSCVector &internal, RefSCVector &cartesian)   Convert the Cartesian coordinate gradients in ``cartesian'' to internal coordinates and copy these internal coordinate gradients to ``internal''. More... virtual int  to_cartesian (RefSymmSCMatrix &cart, RefSymmSCMatrix &internal)   Convert the internal coordinate Hessian ``internal'' to Cartesian coordinates and copy the result to ``cartesian''. More... virtual int  to_internal (RefSymmSCMatrix &internal, RefSymmSCMatrix &cart)   Convert the Cartesian coordinate Hessian ``cartesian'' to internal coordinates and copy the result to ``internal''. More... virtual void  print (std::ostream &=ExEnv::out0()) const   Print the coordinate. virtual void  print_simples (std::ostream &=ExEnv::out0()) const void  guess_hessian (RefSymmSCMatrix &hessian)   Calculate an approximate hessian and place the result in ``hessian''. RefSymmSCMatrix  inverse_hessian (RefSymmSCMatrix &)   Given an Hessian, return the inverse of that hessian. More... Protected Methods virtual void  init ()   Initializes the dimensions. Protected Attributes RefSCDimension  dim_ Detailed Description The CartMolecularCoor class implements Cartesian coordinates in a way suitable for use in geometry optimizations. CartMolecularCoor is a SavableState has StateIn and KeyVal constructors. CartMolecularCoor is derived from MolecularCoor. Member Function Documentation RefSymmSCMatrix sc::CartMolecularCoor::inverse_hessian (  RefSymmSCMatrix &    )  [virtual]   Given an Hessian, return the inverse of that hessian. For singular matrices this should return the generalized inverse. Implements sc::MolecularCoor. void sc::CartMolecularCoor::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::MolecularCoor. virtual int sc::CartMolecularCoor::to_cartesian (  RefSymmSCMatrix &    cart, RefSymmSCMatrix &    internal )  [virtual]   Convert the internal coordinate Hessian ``internal'' to Cartesian coordinates and copy the result to ``cartesian''. Only the variable internal coordinate force constants are transformed. Implements sc::MolecularCoor. virtual int sc::CartMolecularCoor::to_cartesian (  RefSCVector &    cartesian, RefSCVector &    internal )  [virtual]   Convert the internal coordinate gradients in ``internal'' to Cartesian coordinates and copy these Cartesian coordinate gradients to ``cartesian''. Only the variable internal coordinate gradients are transformed. Implements sc::MolecularCoor. virtual int sc::CartMolecularCoor::to_internal (  RefSymmSCMatrix &    internal, RefSymmSCMatrix &    cart )  [virtual]   Convert the Cartesian coordinate Hessian ``cartesian'' to internal coordinates and copy the result to ``internal''. Only the variable internal coordinate force constants are calculated. Implements sc::MolecularCoor. virtual int sc::CartMolecularCoor::to_internal (  RefSCVector &    internal, RefSCVector &    cartesian )  [virtual]   Convert the Cartesian coordinate gradients in ``cartesian'' to internal coordinates and copy these internal coordinate gradients to ``internal''. Only the variable internal coordinate gradients are calculated. Implements sc::MolecularCoor. virtual int sc::CartMolecularCoor::to_internal (  RefSCVector &    internal )  [virtual]   Fill in the vector ``internal'' with the current internal coordinates. Note that this member will update the values of the variable internal coordinates. Implements sc::MolecularCoor. The documentation for this class was generated from the following file: coor.h