.TH "sc::SetIntCoor" 3 "Sun Oct 4 2020" "Version 2.3.1" "MPQC" \" -*- nroff -*-
.ad l
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.SH NAME
sc::SetIntCoor \- The \fBSetIntCoor\fP class describes a set of internal coordinates\&.  

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

.in +1c
.ti -1c
.RI "\fBSetIntCoor\fP (\fBStateIn\fP &)"
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.ti -1c
.RI "\fBSetIntCoor\fP (const \fBRef\fP< \fBKeyVal\fP > &)"
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.RI "The \fBKeyVal\fP constructor\&. "
.ti -1c
.RI "void \fBsave_data_state\fP (\fBStateOut\fP &)"
.br
.RI "Save the base classes (with save_data_state) and the members in the same order that the \fBStateIn\fP CTOR initializes them\&. "
.ti -1c
.RI "void \fBadd\fP (const \fBRef\fP< \fBIntCoor\fP > &)"
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.RI "Adds an internal coordinate to the set\&. "
.ti -1c
.RI "void \fBadd\fP (const \fBRef\fP< \fBSetIntCoor\fP > &)"
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.RI "Adds all the elements of another set to this one\&. "
.ti -1c
.RI "void \fBpop\fP ()"
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.RI "Removes the last coordinate from this set\&. "
.ti -1c
.RI "void \fBclear\fP ()"
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.RI "Removes all coordinates from the set\&. "
.ti -1c
.RI "int \fBn\fP () const"
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.RI "Returns the number of coordinates in the set\&. "
.ti -1c
.RI "\fBRef\fP< \fBIntCoor\fP > \fBcoor\fP (int i) const"
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.RI "Returns a reference to the i'th coordinate in the set\&. "
.ti -1c
.RI "virtual void \fBfd_bmat\fP (const \fBRef\fP< \fBMolecule\fP > &, \fBRefSCMatrix\fP &)"
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.RI "\fBCompute\fP the B matrix by finite displacements\&. "
.ti -1c
.RI "virtual void \fBbmat\fP (const \fBRef\fP< \fBMolecule\fP > &, \fBRefSCMatrix\fP &)"
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.RI "\fBCompute\fP the B matrix the old-fashioned way\&. "
.ti -1c
.RI "virtual void \fBguess_hessian\fP (\fBRef\fP< \fBMolecule\fP > &, \fBRefSymmSCMatrix\fP &)"
.br
.RI "Create an approximate Hessian for this set of coordinates\&. "
.ti -1c
.RI "virtual void \fBprint_details\fP (const \fBRef\fP< \fBMolecule\fP > &, std::ostream &=\fBExEnv::out0\fP()) const"
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.RI "Print the coordinates in the set\&. "
.ti -1c
.RI "virtual void \fBupdate_values\fP (const \fBRef\fP< \fBMolecule\fP > &)"
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.RI "Recalculate the values of the internal coordinates in the set\&. "
.ti -1c
.RI "virtual void \fBvalues_to_vector\fP (const \fBRefSCVector\fP &)"
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.RI "Copy the values of the internal coordinates to a vector\&. "
.in -1c
.SS "Additional Inherited Members"
.SH "Detailed Description"
.PP 
The \fBSetIntCoor\fP class describes a set of internal coordinates\&. 

It can automatically generate these coordinates using a integral coordinate generator object (see the \fBIntCoorGen\fP class) or the internal coordinates can be explicity given\&.
.PP
The following is a sample \fBParsedKeyVal\fP input for a \fBSetIntCoor\fP object\&. 
.PP
.nf

  setintcoor<SetIntCoor>: [
    <\fBSumIntCoor\fP>: (
      coor: [
        <\fBStreSimpleCo\fP>:( atoms = [ 1 2 ] )
        <\fBStreSimpleCo\fP>:( atoms = [ 2 3 ] )
        ]
      coef = [ 1\&.0 1\&.0 ]
      )
    <\fBBendSimpleCo\fP>:( atoms = [ 1 2 3 ] )
  ]
.fi
.PP
 
.SH "Constructor & Destructor Documentation"
.PP 
.SS "sc::SetIntCoor::SetIntCoor (const \fBRef\fP< \fBKeyVal\fP > &)"

.PP
The \fBKeyVal\fP constructor\&. 
.IP "\fB\fCgenerator\fP\fP" 1c
A \fBIntCoorGen\fP object that will be used to generate the internal coordinates\&.
.PP
.IP "\fB\fCi\fP\fP" 1c
A sequence of integer keywords, all $i$ for $0 \leq i < n$, can be assigned to \fBIntCoor\fP objects\&.
.PP
.PP

.SH "Member Function Documentation"
.PP 
.SS "virtual void sc::SetIntCoor::guess_hessian (\fBRef\fP< \fBMolecule\fP > &, \fBRefSymmSCMatrix\fP &)\fC [virtual]\fP"

.PP
Create an approximate Hessian for this set of coordinates\&. This Hessian is a symmetric matrix whose i'th diagonal is the force constant for the i'th coordinate in the set\&. 
.SS "void sc::SetIntCoor::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::SavableState\fP\&.

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