#include <coor.h>
Inheritance diagram for sc::SetIntCoor:
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. |
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 ] ) ]
The KeyVal constructor.
generator
i
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.