#include <coor.h>
Inheritance diagram for sc::CartMolecularCoor:
Public Member Functions | |
CartMolecularCoor (Ref< Molecule > &mol) | |
CartMolecularCoor (StateIn &) | |
CartMolecularCoor (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. | |
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. | |
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''. | |
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''. | |
virtual int | to_cartesian (RefSymmSCMatrix &cart, RefSymmSCMatrix &internal) |
Convert the internal coordinate Hessian ``internal'' to Cartesian coordinates and copy the result to ``cartesian''. | |
virtual int | to_internal (RefSymmSCMatrix &internal, RefSymmSCMatrix &cart) |
Convert the Cartesian coordinate Hessian ``cartesian'' to internal coordinates and copy the result to ``internal''. | |
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. | |
Protected Member Functions | |
virtual void | init () |
Initializes the dimensions. | |
Protected Attributes | |
RefSCDimension | dim_ |
CartMolecularCoor is a SavableState has StateIn and KeyVal constructors. CartMolecularCoor is derived from 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_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.
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 | ( | 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_cartesian | ( | RefSymmSCMatrix & | cartesian, | |
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_internal | ( | RefSymmSCMatrix & | internal, | |
RefSymmSCMatrix & | cartesian | |||
) | [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.
void sc::CartMolecularCoor::guess_hessian | ( | RefSymmSCMatrix & | hessian | ) | [virtual] |
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.