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Man Pages


Manual Reference Pages  -  SC_SUMINTCOOR (3)

NAME

sc::SumIntCoor - SumIntCoor is used to construct linear combinations of internal coordinates.

CONTENTS

Synopsis

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.

    Additional Inherited Members

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::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

Generated automatically by Doxygen for MPQC from the source code.

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Version 2.3.1 SC::SUMINTCOOR (3) Sun Apr 3 2016

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