sc::setintcoor(3)
NAME
sc::SetIntCoor - The SetIntCoor class describes a set of internal
coordinates.
SYNOPSIS
#include <coor.h> Inherits sc::SavableState. Public Member Functions SetIntCoor (StateIn &) SetIntCoor (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 add (const Ref< IntCoor > &) Adds an internal coordinate to the set. void add (const Ref< SetIntCoor > &) Adds all the elements of another set to this one. void pop () Removes the last coordinate from this set. void clear () Removes all coordinates from the set. int n () const Returns the number of coordinates in the set. Ref< IntCoor > coor (int i) const Returns a reference to the i'th coordinate in the set. virtual void fd_bmat (const Ref< Molecule > &, RefSCMatrix &) Compute the B matrix by finite displacements. virtual void bmat (const Ref< Molecule > &, RefSCMatrix &) Compute the B matrix the old-fashioned way. virtual void guess_hessian (Ref< Molecule > &, RefSymmSCMatrix &) Create an approximate Hessian for this set of coordinates. virtual void print_details (const Ref< Molecule > &, std::ostream &=ExEnv::out0()) const Print the coordinates in the set. virtual void update_values (const Ref< Molecule > &) Recalculate the values of the internal coordinates in the set. virtual void values_to_vector (const RefSCVector &) Copy the values of the internal coordinates to a vector.
Detailed Description
The SetIntCoor class describes a set of internal coordinates.
It can automatically generate these coordinates using a integral
coordinate generator object (see the IntCoorGen class) or the internal
coordinates can be explicity given.
- The following is a sample ParsedKeyVal input for a SetIntCoor object.
- setintcoor<SetIntCoor>: [
<SumIntCoor>: (coor: [<StreSimpleCo>:( atoms = [ 1 2 ] )
<StreSimpleCo>:( atoms = [ 2 3 ] )
]coef = [ 1.0 1.0 ]
)<BendSimpleCo>:( atoms = [ 1 2 3 ] ) - ]
Constructor & Destructor Documentation
- sc::SetIntCoor::SetIntCoor (const Ref< KeyVal > &)
- The KeyVal constructor.
- generator
A IntCoorGen object that will be used to generate the internal coordinates.
- i A sequence of integer keywords, all $i$ for $0 i < n$, can be
assigned to IntCoor objects.
Member Function Documentation
- void sc::SetIntCoor::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::SavableState.
- virtual void sc::SetIntCoor::guess_hessian (Ref< Molecule > &,
- RefSymmSCMatrix &) [virtual] Create an approximate Hessian for this set of coordinates.
- This Hessian is a symmetric matrix whose i'th diagonal is the force
constant for the i'th coordinate in the set.
Author
- Generated automatically by Doxygen for MPQC from the source code.