#include <simple.h>
Inheritance diagram for sc::StreSimpleCo:
Public Member Functions | |
StreSimpleCo (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. |
The input is described in the documentation of its parent class SimpleCo.
Designating the two atoms as and
and their cartesian positions as
and
, the value of the coordinate,
, is
sc::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.
Atom numbering begins at atom 1, not atom 0.