frame

frame_t

Trajectory frame.

  type :: frame_t
    real, allocatable :: coor(:,:)
    real :: box(DIM,DIM)
    real :: time = 0.0
    integer :: natoms = 0
  contains
    procedure :: allocate 
    procedure :: reallocate 
    procedure :: deallocate 
    procedure :: allocated
    generic :: operator(+)
    generic :: assignment(=)
    generic :: write(formatted)
  end type frame_t  

Values

real, allocatable, dimension(:,:) :: coor

Atom's cartesian coordinates (x,y,z) in nm.

real, dimension(DIM,DIM) :: box

Simulation box size vector in nm.

real :: time

Frame time in ps.

integer :: natoms

Number of atoms in configuration.

---

constructor

Constructor for frame_t derived type.

out = frame_t(natoms, time, coor, box)

Parameters

---

allocate

Allocate object to specified number of atoms.

call frame%allocate (natoms, stat, errmsg)

Parameters

---

reallocate

Reallocate object to specified number of atoms (bigger or smaller).

call frame%reallocate (natoms, stat, errmsg)

Parameters

---

deallocate

Deallocate object.

call frame%deallocate (stat, errmsg)

Parameters

---

allocated

Check if object is (properly) allocated.

out = frame%allocated()

Parameters

---

assignment(=)

Assign value to object. Delete data if already allocated.

out = frame

Parameters

---

operator(+)

Append data to another object. Both object must be initialized.

out = frame + frame

Parameters

---

write(formatted)

Formatted write to output unit. Use DT or DT(w,d)use for custom output format where w is the number of positions to be used and d is the number of digits to the right of the decimal point.

write (*,*) frame