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.
Module | Variables |
---|---|
CONSTANTS | TO_DEGREES, UNDEFINED |
DEFINITIONS | DP |
None.
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. |
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. |
Argument | Type | Intent | Optional | Purpose |
---|---|---|---|---|
COORDINATES | Real(:,:) | In | No | The coordinates of the points. |
LIST | Integer(:,:) | In | No | The list of angles to calculate. |
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. |
Argument | Type | Intent | Optional | Purpose |
---|---|---|---|---|
COORDINATES | Real(:,:) | In | No | The coordinates of the points. |
LIST | Integer(:,:) | In | No | The list of bonds to calculate. |
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. |
Argument | Type | Intent | Optional | Purpose |
---|---|---|---|---|
COORDINATES | Real(:,:) | In | No | The coordinates of the points. |
LIST | Integer(:,:) | In | No | The list of dihedrals to calculate. |
Stable.