sc::sumintcoor(3)
NAME
sc::SumIntCoor - SumIntCoor is used to construct linear combinations of
internal coordinates.
SYNOPSIS
#include <coor.h> Inherits sc::IntCoor. Public Member Functions SumIntCoor (StateIn &) SumIntCoor (const char *) This constructor takes a string containing a label for this coordinate. SumIntCoor (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. int n () Returns the number of coordinates in this linear combination. void add (Ref< IntCoor > &, double coef) Add a coordinate to the linear combination. void normalize () This function normalizes all the coefficients. double preferred_value () const Returns the value of the coordinate in a.u. and radians. const char * ctype () const Always returns ``SUM''. void print_details (const Ref< Molecule > &, std::ostream &=ExEnv::out0()) const Print the individual coordinates in the sum with their coefficients. double force_constant (Ref< Molecule > &) Returns the weighted sum of the individual force constants. void update_value (const Ref< Molecule > &) Recalculate the value of the coordinate. void bmat (const Ref< Molecule > &, RefSCVector &bmat, double coef=1.0) Fill in a row the the B matrix. int equivalent (Ref< IntCoor > &) Always returns 0.
Detailed Description
SumIntCoor is used to construct linear combinations of internal
coordinates.
- The following is a sample ParsedKeyVal input for a SumIntCoor object:
- sumintcoor<SumIntCoor>: (
coor: [<StreSimpleCo>:( atoms = [ 1 2 ] )
<StreSimpleCo>:( atoms = [ 2 3 ] )
]coef = [ 1.0 1.0 ]
)
Constructor & Destructor Documentation
- sc::SumIntCoor::SumIntCoor (const char *)
- This constructor takes a string containing a label for this coordinate.
- sc::SumIntCoor::SumIntCoor (const Ref< KeyVal > &)
- The KeyVal constructor.
- coor
A vector of IntCoor objects that define the summed coordinates.
- coef
A vector of floating point numbers that gives the coefficients of
the summed coordinates.
Member Function Documentation
- void sc::SumIntCoor::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::IntCoor.
- void sc::SumIntCoor::add (Ref< IntCoor > &, double coef)
- Add a coordinate to the linear combination.
- coef is the coefficient for the added coordinate.
Author
- Generated automatically by Doxygen for MPQC from the source code.