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

.SH SYNOPSIS
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.PP
.PP
\fC#include <simple\&.h>\fP
.PP
Inherits \fBsc::IntCoor\fP\&.
.PP
Inherited by \fBsc::BendSimpleCo\fP, \fBsc::LinIPSimpleCo\fP, \fBsc::LinOPSimpleCo\fP, \fBsc::OutSimpleCo\fP, \fBsc::ScaledTorsSimpleCo\fP, \fBsc::StreSimpleCo\fP, and \fBsc::TorsSimpleCo\fP\&.
.SS "Public Member Functions"

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.RI "\fBSimpleCo\fP (int, const char *=0)"
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.RI "This constructor takes an integer argument which is the number of atoms needed to describe the coordinate\&. "
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.RI "\fBSimpleCo\fP (const \fBRef\fP< \fBKeyVal\fP > &, int natom)"
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.RI "The \fBKeyVal\fP constructor requires the number of atoms\&. "
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.RI "int \fBnatoms\fP () const"
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.RI "Returns the number of atoms in the coordinate\&. "
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.RI "int \fBoperator[]\fP (int i) const"
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.RI "Returns the index of the i'th atom in the coordinate\&. "
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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 "\fBSimpleCo\fP (\fBStateIn\fP &)"
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.RI "virtual int \fBoperator==\fP (\fBSimpleCo\fP &)"
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.RI "int \fBoperator!=\fP (\fBSimpleCo\fP &u)"
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.RI "double \fBforce_constant\fP (\fBRef\fP< \fBMolecule\fP > &)"
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.RI "Returns an approximate force constant (a la Almlof)\&. "
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.RI "void \fBupdate_value\fP (const \fBRef\fP< \fBMolecule\fP > &)"
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.RI "Recalculates the value of the coordinate based on the geometry in the \fBMolecule\fP\&. "
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.RI "void \fBbmat\fP (const \fBRef\fP< \fBMolecule\fP > &, \fBRefSCVector\fP &bmat, double coef=1\&.0)"
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.RI "Fill in a row of the B matrix\&. "
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.RI "virtual double \fBcalc_force_con\fP (\fBMolecule\fP &)=0"
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.RI "Calculates an approximate force constant and returns it's value\&. "
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.RI "virtual double \fBcalc_intco\fP (\fBMolecule\fP &, double *=0, double=1)=0"
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.RI "Calculate the value of the coordinate based on what's in \fBMolecule\fP\&. "
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.RI "void \fBprint_details\fP (const \fBRef\fP< \fBMolecule\fP > &, std::ostream &=\fBExEnv::out0\fP()) const"
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.RI "Print the coordinate\&. "
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.RI "int \fBequivalent\fP (\fBRef\fP< \fBIntCoor\fP > &)"
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.RI "Tests to see if two coordinates are equivalent to each other\&. "
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.SS "Protected Attributes"

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.RI "int \fBnatoms_\fP"
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.RI "int * \fBatoms\fP"
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.SS "Additional Inherited Members"
.SH "Detailed Description"
.PP 
The \fBSimpleCo\fP abstract class describes a simple internal coordinate of a molecule\&. 

The number atoms involved can be 2, 3 or 4 and is determined by the specialization of \fBSimpleCo\fP\&.
.PP
There are three ways to specify the atoms involved in the internal coordinate\&. The first way is a shorthand notation, just a vector of a label followed by the atom numbers (starting at 1) is given\&. For example, a stretch between two atoms, 1 and 2, is given, in the \fBParsedKeyVal\fP format, as 
.PP
.nf

  stretch<StreSimpleCo>: [ R12 1 2 ]
.fi
.PP
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The other two ways to specify the atoms are more general\&. With them, it is possible to give parameters for the \fBIntCoor\fP base class (and thus give the value of the coordinate)\&. In the first of these input formats, a vector associated with the keyword atoms gives the atom numbers\&. The following specification for stretch is equivalent to that above: 
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  stretch<StreSimpleCo>:( label = R12 atoms = [ 1 2 ] )
.fi
.PP
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In the second, a vector, atom_labels, is given along with a \fBMolecule\fP object\&. The atom labels are looked up in the \fBMolecule\fP object to find the atom numbers\&. The following specification for stretch is equivalent to those above: 
.PP
.nf

  molecule<Molecule>: (
    { atom_labels atoms   geometry      } = {
          H1         H   [ 1\&.0 0\&.0 0\&.0 ]
          H2         H   [-1\&.0 0\&.0 0\&.0 ] } )
  stretch<StreSimpleCo>:( label = R12
                          atom_labels = [ H1 H2 ]
                          molecule = $:molecule )
.fi
.PP
 
.SH "Constructor & Destructor Documentation"
.PP 
.SS "sc::SimpleCo::SimpleCo (int, const char * = \fC0\fP)"

.PP
This constructor takes an integer argument which is the number of atoms needed to describe the coordinate\&. A second optional char* argument is a label for the coordinate\&. This argument is passed on to the \fBIntCoor\fP constructor\&. 
.SH "Member Function Documentation"
.PP 
.SS "virtual double sc::SimpleCo::calc_intco (\fBMolecule\fP &, double * = \fC0\fP, double = \fC1\fP)\fC [pure virtual]\fP"

.PP
Calculate the value of the coordinate based on what's in \fBMolecule\fP\&. If given a double*, fill in that part of the B matrix\&. If the bmatrix is to be calculated, the third argument gives the coefficient\&. 
.SS "int sc::SimpleCo::equivalent (\fBRef\fP< \fBIntCoor\fP > &)\fC [virtual]\fP"

.PP
Tests to see if two coordinates are equivalent to each other\&. This is false if the atoms don't match\&. 
.PP
Implements \fBsc::IntCoor\fP\&.
.SS "void sc::SimpleCo::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\&. 
.PP
Reimplemented from \fBsc::IntCoor\fP\&.

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