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. .IP "coor" 1c 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::add (Ref< IntCoor > &, double coef)

Add a coordinate to the linear combination. coef is the coefficient for the added coordinate.

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.

Author

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