#include <simple.h>
Inherits sc::SimpleCo.
PublicMemberFunctionsStreSimpleCo (const StreSimpleCo &)
StreSimpleCo (const char *, int, int)
This constructor takes a string containing a label, and two integers which are the indices of the
atoms we're measuring the distance between.
StreSimpleCo (const Ref< KeyVal > &)
The KeyVal constructor.
const char * ctype () const
Always returns the string 'STRE'.
double bohr () const
Returns the distance between the two atoms in atomic units.
double angstrom () const
Returns the distance between the two atoms in angstrom units.
double preferred_value () const
Returns the distance between the two atoms in angstrom units.
AdditionalInheritedMembers r
DetailedDescription {
The StreSimpleCo class describes an stretch internal coordinate of a molecule. r
}
The input is described in therdocumentation of its parent class SimpleCo. r _
r { { b
Designating the two atoms{as ra$ and $b$ and their cartesian positions as $r$ and $$lue of the
coordinate, $r$, is r = r - } } ,
} _ _ t
Constructor&DestructorDocumentation h
sc::StreSimpleCo::StreSimpleCo(constchar*,int,int) e
This constructor takes a string containing a label, and two integers which are the indices of the atoms
we're measuring the distance between. Atom numbering begins at atom 1, not atom 0.
sc::StreSimpleCo::StreSimpleCo(constRef<KeyVal>&)
The KeyVal constructor. This calls the SimpleCo keyval constructor with an integer argument of 2.
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