Tests to see if two coordinates are equivalent to each other.More...
Protected Attributes
int
natoms_
int *
atoms
Detailed Description
The SimpleCo 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 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
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:
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: