.TH "sc::SumIntCoor" 3 "Sun Oct 4 2020" "Version 2.3.1" "MPQC" \" -*- nroff -*-
.ad l
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.SH NAME
sc::SumIntCoor \- \fBSumIntCoor\fP is used to construct linear combinations of internal coordinates\&.  

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

.in +1c
.ti -1c
.RI "\fBSumIntCoor\fP (\fBStateIn\fP &)"
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.ti -1c
.RI "\fBSumIntCoor\fP (const char *)"
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.RI "This constructor takes a string containing a label for this coordinate\&. "
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.RI "\fBSumIntCoor\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 "int \fBn\fP ()"
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.RI "Returns the number of coordinates in this linear combination\&. "
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.RI "void \fBadd\fP (\fBRef\fP< \fBIntCoor\fP > &, double coef)"
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.RI "Add a coordinate to the linear combination\&. "
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.RI "void \fBnormalize\fP ()"
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.RI "This function normalizes all the coefficients\&. "
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.RI "double \fBpreferred_value\fP () const"
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.RI "Returns the value of the coordinate in a\&.u\&. and radians\&. "
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.RI "const char * \fBctype\fP () const"
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.RI "Always returns ``SUM''\&. "
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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 individual coordinates in the sum with their coefficients\&. "
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.RI "double \fBforce_constant\fP (\fBRef\fP< \fBMolecule\fP > &)"
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.RI "Returns the weighted sum of the individual force constants\&. "
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.RI "void \fBupdate_value\fP (const \fBRef\fP< \fBMolecule\fP > &)"
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.RI "Recalculate the value of the coordinate\&. "
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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 the the B matrix\&. "
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.RI "int \fBequivalent\fP (\fBRef\fP< \fBIntCoor\fP > &)"
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.RI "Always returns 0\&. "
.in -1c
.SS "Additional Inherited Members"
.SH "Detailed Description"
.PP 
\fBSumIntCoor\fP is used to construct linear combinations of internal coordinates\&. 

The following is a sample \fBParsedKeyVal\fP input for a \fBSumIntCoor\fP object: 
.PP
.nf

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

.PP
The \fBKeyVal\fP constructor\&. 
.IP "\fB\fCcoor\fP\fP" 1c
A vector of \fBIntCoor\fP objects that define the summed coordinates\&.
.PP
.IP "\fB\fCcoef\fP\fP" 1c
A vector of floating point numbers that gives the coefficients of the summed coordinates\&.
.PP
.PP

.SH "Member Function Documentation"
.PP 
.SS "void sc::SumIntCoor::add (\fBRef\fP< \fBIntCoor\fP > &, double coef)"

.PP
Add a coordinate to the linear combination\&. coef is the coefficient for the added coordinate\&. 
.SS "void sc::SumIntCoor::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\&.