NAME

SYNOPSIS

#include <simple.h>

Inherits sc::IntCoor.

Inherited by sc::BendSimpleCo, sc::LinIPSimpleCo, sc::LinOPSimpleCo, sc::OutSimpleCo, sc::ScaledTorsSimpleCo, sc::StreSimpleCo, and sc::TorsSimpleCo.

Detailed Description

The number atoms involved can be 2, 3 or 4 and is determined by the specialization of SimpleCo.

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 ParsedKeyVal format, as

  stretch<StreSimpleCo>: [ R12 1 2 ]

The other two ways to specify the atoms are more general. With them, it is possible to give parameters for the IntCoor 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:

  stretch<StreSimpleCo>:( label = R12 atoms = [ 1 2 ] )

In the second, a vector, atom_labels, is given along with a Molecule object. The atom labels are looked up in the Molecule object to find the atom numbers. The following specification for stretch is equivalent to those above:

  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 )

Constructor & Destructor Documentation

Member Function Documentation

Author