man sc_SumIntCoor (Fonctions bibliothèques) - SumIntCoor is used to construct linear combinations of internal coordinates.

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 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::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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