GEOMETRY


Function

Geometry contains procedures for calculating distances, angles and dihedral angles.

This module is discussed in chapter 3 of the book A Practical Introduction to the Simulation of Molecular Systems.

Dependencies

Module Variables
CONSTANTS TO_DEGREES, UNDEFINED
DEFINITIONS DP


Public Variables

None.

Public Procedures

There are six public functions in this module that the user is likely to need.

Subroutine Type Purpose
GEOMETRY_ANGLE Real Calculate an array of angles.
GEOMETRY_ANGLES Real(:) Calculate an angle.
GEOMETRY_DISTANCE Real Calculate a distance.
GEOMETRY_DISTANCES Real(:) Calculate an array of distances.
GEOMETRY_DIHEDRAL Real Calculate a dihedral angle.
GEOMETRY_DIHEDRALS Real(:) Calculate an array of dihedral angles.


GEOMETRY_ANGLE

Argument Type Intent Optional Purpose
COORDINATES Real(:,:) In No The coordinates of the points.
I Integer In No The first point of the angle.
J Integer In No The second point of the angle.
K Integer In No The third point of the angle.




GEOMETRY_ANGLES

Argument Type Intent Optional Purpose
COORDINATES Real(:,:) In No The coordinates of the points.
LIST Integer(:,:) In No The list of angles to calculate.




GEOMETRY_DISTANCE

Argument Type Intent Optional Purpose
COORDINATES Real(:,:) In No The coordinates of the points.
I Integer In No The first point of the distance.
J Integer In No The second point of the distance.




GEOMETRY_DISTANCES

Argument Type Intent Optional Purpose
COORDINATES Real(:,:) In No The coordinates of the points.
LIST Integer(:,:) In No The list of bonds to calculate.




GEOMETRY_DIHEDRAL

Argument Type Intent Optional Purpose
COORDINATES Real(:,:) In No The coordinates of the points.
I Integer In No The first point of the dihedral.
J Integer In No The second point of the dihedral.
K Integer In No The third point of the dihedral.
L Integer In No The fourth point of the dihedral.




GEOMETRY_DIHEDRALS

Argument Type Intent Optional Purpose
COORDINATES Real(:,:) In No The coordinates of the points.
LIST Integer(:,:) In No The list of dihedrals to calculate.




Stability

Stable.



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