.TH "sc::LinOPSimpleCo" 3 "Sun Oct 4 2020" "Version 2.3.1" "MPQC" \" -*- nroff -*-
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.SH NAME
sc::LinOPSimpleCo \- The \fBLinOPSimpleCo\fP class describes an out-of-plane component of a linear bend internal coordinate of a molecule\&.  

.SH SYNOPSIS
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.PP
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\fC#include <simple\&.h>\fP
.PP
Inherits \fBsc::SimpleCo\fP\&.
.SS "Public Member Functions"

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.RI "\fBLinOPSimpleCo\fP (const \fBLinOPSimpleCo\fP &)"
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.RI "\fBLinOPSimpleCo\fP (const char *refr, int, int, int, const \fBSCVector3\fP &u)"
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.RI "This constructor takes a string containing a label, and three integers a, b, and c which give the indices of the atoms involved in the linear angle abc\&. "
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.RI "\fBLinOPSimpleCo\fP (const \fBRef\fP< \fBKeyVal\fP > &)"
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.RI "The \fBKeyVal\fP constructor\&. "
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.RI "const char * \fBctype\fP () const"
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.RI "Always returns the string 'LINIP'\&. "
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.RI "double \fBradians\fP () const"
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.RI "Returns the value of the angle abc in radians\&. "
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.RI "double \fBdegrees\fP () const"
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.RI "Returns the value of the angle abc in degrees\&. "
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.RI "double \fBpreferred_value\fP () const"
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.RI "Returns the value of the angle abc in degrees\&. "
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.SS "Additional Inherited Members"
.SH "Detailed Description"
.PP 
The \fBLinOPSimpleCo\fP class describes an out-of-plane component of a linear bend internal coordinate of a molecule\&. 

The input is described in the documentation of its parent class \fBSimpleCo\fP\&. 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\&.
.PP
Usually, \fBLinOPSimpleCo\fP is used with a corresponding \fBLinIPSimpleCo\fP, which is given exactly the same u\&.
.PP
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, $\theta_o$, is given by
.PP
\[ \bar{u}_{ab} = \frac{\bar{r}_a - \bar{r}_b}{\| \bar{r}_a - \bar{r}_b \|}\] \[ \bar{u}_{cb} = \frac{\bar{r}_b - \bar{r}_c}{\| \bar{r}_c - \bar{r}_b \|}\] \[ \bar{n} = \frac{\bar{u} \times \bar{u}_{ab}} {\| \bar{u} \times \bar{u}_{ab} \|}\] \[ \theta_o = \pi - \arccos ( \bar{u}_{ab} \cdot \bar{n} ) - \arccos ( \bar{u}_{cb} \cdot \bar{n} )\] 
.SH "Constructor & Destructor Documentation"
.PP 
.SS "sc::LinOPSimpleCo::LinOPSimpleCo (const char * refr, int, int, int, const \fBSCVector3\fP & u)"

.PP
This constructor takes a string containing a label, and three integers a, b, and c 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 perpendicular to the direction in which distortion is measured\&. Atom numbering begins at atom 1, not atom 0\&. 
.SS "sc::LinOPSimpleCo::LinOPSimpleCo (const \fBRef\fP< \fBKeyVal\fP > &)"

.PP
The \fBKeyVal\fP constructor\&. This calls the \fBSimpleCo\fP keyval constructor with an integer argument of 3\&. 

.SH "Author"
.PP 
Generated automatically by Doxygen for MPQC from the source code\&.