QCaml/common/coordinate.org

• Coordinate
  • Type
  • Creation
  • Conversion
  • Vector operations
  • Printers

Coordinate

Coordinates in 3D space.

All operations on points are done in atomic units. Therefore, all coordinates are given in bohr and manipulated with this module.

Type

type bohr 
type angstrom 

type xyz = {
x : float ;
y : float ;
z : float ;
}

type 'a point = xyz

type t = bohr point

type axis = X | Y | Z

Creation

val make          : 'a point -> t
val make_angstrom : 'a point -> angstrom point
val zero             : bohr point

make	Creates a point in atomic units
make_angstrom	Creates a point in angstrom
zero	$(0., 0., 0.)$

Conversion

val bohr_to_angstrom : bohr point -> angstrom point
val angstrom_to_bohr : angstrom point -> bohr point

bohr_to_angstrom	Converts a point in bohr to angstrom
angstrom_to_bohr	Converts a point in angstrom to bohr

Vector operations

val neg    : t -> t
val get    : axis -> bohr point -> float
val dot    : t -> t -> float
val norm   : t -> float
val ( |. ) : float -> t -> t
val ( |+ ) : t -> t -> t
val ( |- ) : t -> t -> t

neg	Negative of a point
get	Extracts the projection of the coordinate on an axis
dot	Dot product
norm	$\ell{^2}$ norm of the vector
¦.	Scales the vector by a constant
¦+	Adds two vectors
¦-	Subtracts two vectors

Coordinate.neg { x=1. ; y=2. ; z=3. } ;;
- : Coordinate.t = {Qcaml.Common.Coordinate.x = -1.; y = -2.; z = -3.}

Coordinate.(get Y { x=1. ; y=2. ; z=3. }) ;;
- : float = 2.

Coordinate.(
2. |. { x=1. ; y=2. ; z=3. }
) ;;
- : Coordinate.t = {Qcaml.Common.Coordinate.x = 2.; y = 4.; z = 6.}

Coordinate.(
{ x=1. ; y=2. ; z=3. } |+ { x=2. ; y=3. ; z=1. } 
);;
- : Coordinate.t = {Qcaml.Common.Coordinate.x = 3.; y = 5.; z = 4.}

Coordinate.(
{ x=1. ; y=2. ; z=3. } |- { x=2. ; y=3. ; z=1. } 
);;
- : Coordinate.t = {Qcaml.Common.Coordinate.x = -1.; y = -1.; z = 2.}

Printers

val pp : Format.formatter -> t -> unit
val pp_bohr: Format.formatter -> t -> unit
val pp_angstrom : Format.formatter -> t -> unit

Coordinates can be printed in bohr or angstrom.