man sc_LinIPSimpleCo (Fonctions bibliothèques) - The LinIPSimpleCo class describes an in-plane component of a linear bend internal coordinate of a molecule.

NAME

sc::LinIPSimpleCo - The LinIPSimpleCo class describes an in-plane component of a linear bend internal coordinate of a molecule.

SYNOPSIS



#include <simple.h>

Inherits sc::SimpleCo.

Public Member Functions

LinIPSimpleCo (const LinIPSimpleCo &)

LinIPSimpleCo (const char *refr, int, int, int, const SCVector3 &u)

This constructor takes a string containing a label, and three integers a, b, and d which give the indices of the atoms involved in the linear angle abc. LinIPSimpleCo (const Ref< KeyVal > &)

The KeyVal constructor. const char * ctype () const

Always returns the string 'LINIP'. double radians () const

Returns the value of the angle abc in radians. double degrees () const

Returns the value of the angle abc in degrees. double preferred_value () const

Returns the value of the angle abc in degrees.

Detailed Description

The LinIPSimpleCo class describes an in-plane component of a linear bend internal coordinate of a molecule.

The input is described in the documentation of its parent class SimpleCo. A vector, $bar{u}$ , given as the keyword u, that is not colinear with either $bar{r}_a - bar{r}_b$ or $bar{r}_b - bar{r}_c$ must be provided, where $bar{r}_a$ , $bar{r}_b$ , and $bar{r}_c$ are the positions of the first, second, and third atoms, respectively.

Usually, LinIPSimpleCo is used with a corresponding LinOPSimpleCo, which is given exactly the same u.

Designating the three atoms as $a$ , $b$ , and $c$ and their cartesian positions as $bar{r}_a$ , $bar{r}_b$ , and $bar{r}_c$ , the value of the coordinate, $theta_i$ , is given by

[ bar{u}_{ab} = ac{bar{r}_a - bar{r}_b}{ bar{r}_a - bar{r}_b }] [ bar{u}_{cb} = ac{bar{r}_b - bar{r}_c}{ bar{r}_c - bar{r}_b }] [ theta_i = pi - arccos ( bar{u}_{ab} cdot bar{u} ) - arccos ( bar{u}_{cb} cdot bar{u} )]

Constructor & Destructor Documentation

sc::LinIPSimpleCo::LinIPSimpleCo (const char * refr, int, int, int, const SCVector3 & u)

This constructor takes a string containing a label, and three integers a, b, and d which give the indices of the atoms involved in the linear angle abc.

The last argument, u, is a unit vector used to defined the direction in which distortion is measured. Atom numbering begins at atom 1, not atom 0.

sc::LinIPSimpleCo::LinIPSimpleCo (const Ref< KeyVal > &)

The KeyVal constructor.

This calls the SimpleCo keyval constructor with an integer argument of 3.

Author

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