sc::SetIntCoor(3) MPQC 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.
Additional Inherited Members
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
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.
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.
Author
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Version 2.3.1 Fri Feb 19 2016 sc::SetIntCoor(3)
