.TH "sc::IntCoor" 3 "Sun Oct 4 2020" "Version 2.3.1" "MPQC" \" -*- nroff -*-
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.SH NAME
sc::IntCoor \- The \fBIntCoor\fP abstract class describes an internal coordinate of a molecule\&.  

.SH SYNOPSIS
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.PP
.PP
\fC#include <coor\&.h>\fP
.PP
Inherits \fBsc::SavableState\fP\&.
.PP
Inherited by \fBsc::SimpleCo\fP, and \fBsc::SumIntCoor\fP\&.
.SS "Public Member Functions"

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.RI "\fBIntCoor\fP (\fBStateIn\fP &)"
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.RI "\fBIntCoor\fP (const \fBIntCoor\fP &)"
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.RI "\fBIntCoor\fP (const char *\fBlabel\fP=0)"
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.RI "This constructor takes a string containing a label for the internal coordinate\&. "
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.RI "\fBIntCoor\fP (const \fBRef\fP< \fBKeyVal\fP > &)"
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.RI "The \fBKeyVal\fP constructor\&. "
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.RI "void \fBsave_data_state\fP (\fBStateOut\fP &)"
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.RI "Save the base classes (with save_data_state) and the members in the same order that the \fBStateIn\fP CTOR initializes them\&. "
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.RI "virtual const char * \fBlabel\fP () const"
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.RI "Returns the string containing the label for the internal coordinate\&. "
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.RI "virtual double \fBvalue\fP () const"
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.RI "Returns the value of the coordinate in atomic units or radians\&. "
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.RI "virtual void \fBset_value\fP (double)"
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.RI "Sets the value of the coordinate in atomic units or radians\&. "
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.RI "virtual double \fBpreferred_value\fP () const"
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.RI "Returns the value of the coordinate in more familiar units\&. "
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.RI "virtual const char * \fBctype\fP () const =0"
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.RI "Returns a string representation of the type of coordinate this is\&. "
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.RI "virtual void \fBprint\fP (std::ostream &o=\fBExEnv::out0\fP()) const"
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.RI "Print information about the coordinate\&. "
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.RI "virtual void \fBprint_details\fP (const \fBRef\fP< \fBMolecule\fP > &, std::ostream &=\fBExEnv::out0\fP()) const"
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.RI "virtual double \fBforce_constant\fP (\fBRef\fP< \fBMolecule\fP > &)=0"
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.RI "Returns the value of the force constant associated with this coordinate\&. "
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.RI "virtual void \fBupdate_value\fP (const \fBRef\fP< \fBMolecule\fP > &)=0"
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.RI "Recalculate the value of the coordinate\&. "
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.RI "virtual void \fBbmat\fP (const \fBRef\fP< \fBMolecule\fP > &, \fBRefSCVector\fP &bmat, double coef=1\&.0)=0"
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.RI "Fill in a row the the B matrix\&. "
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.RI "virtual int \fBequivalent\fP (\fBRef\fP< \fBIntCoor\fP > &)=0"
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.RI "Test to see if this internal coordinate is equivalent to that one\&. "
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.SS "Protected Attributes"

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.RI "char * \fBlabel_\fP"
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.RI "double \fBvalue_\fP"
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.SS "Static Protected Attributes"

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.RI "static double \fBbohr_conv\fP"
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.RI "static double \fBradian_conv\fP"
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.SS "Additional Inherited Members"
.SH "Detailed Description"
.PP 
The \fBIntCoor\fP abstract class describes an internal coordinate of a molecule\&. 
.SH "Constructor & Destructor Documentation"
.PP 
.SS "sc::IntCoor::IntCoor (const char * label = \fC0\fP)"

.PP
This constructor takes a string containing a label for the internal coordinate\&. The string is copied\&. 
.SS "sc::IntCoor::IntCoor (const \fBRef\fP< \fBKeyVal\fP > &)"

.PP
The \fBKeyVal\fP constructor\&. 
.IP "\fB\fClabel\fP\fP" 1c
A label for the coordinate using only to identify the coordinate to the user in printouts\&. The default is no label\&.
.PP
.IP "\fB\fCvalue\fP\fP" 1c
A value for the coordinate\&. In the way that coordinates are usually used, the default is to compute a value from the cartesian coordinates in a \fBMolecule\fP object\&.
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.IP "\fB\fCunit\fP\fP" 1c
The unit in which the value is given\&. This can be bohr, anstrom, radian, and degree\&. The default is bohr for lengths and radian for angles\&.
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.SH "Member Function Documentation"
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.SS "virtual int sc::IntCoor::equivalent (\fBRef\fP< \fBIntCoor\fP > &)\fC [pure virtual]\fP"

.PP
Test to see if this internal coordinate is equivalent to that one\&. The definition of equivalence is left up to the individual coordinates\&. 
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Implemented in \fBsc::SimpleCo\fP, and \fBsc::SumIntCoor\fP\&.
.SS "void sc::IntCoor::save_data_state (\fBStateOut\fP &)\fC [virtual]\fP"

.PP
Save the base classes (with save_data_state) and the members in the same order that the \fBStateIn\fP CTOR initializes them\&. This must be implemented by the derived class if the class has data\&. 
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Reimplemented from \fBsc::SavableState\fP\&.
.PP
Reimplemented in \fBsc::SimpleCo\fP, and \fBsc::SumIntCoor\fP\&.

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