trajio

traj_t

  type :: traj_t
    type(frame_t), allocatable :: frame(:)
    integer :: nframes
  contains
    procedure :: allocate
    procedure :: reallocate
    procedure :: deallocate
    procedure :: allocated
    generic :: write(formatted)
    procedure :: open
    procedure :: close
    procedure :: fseek
    procedure :: ftell
    procedure :: read_next
    procedure :: save
    procedure :: load
  end type traj_t

Values

type(frame_t), allocatable, dimension(:) :: frame

Configuration frame.

integer :: natoms

Number of frames in trajectory.

---

constructor

Constructor for traj_t derived type.

out = traj_t(nframes, frame)

Parameters

---

allocate

Allocate object to specified number of frames.

call obj%allocate (nframes, stat, errmsg)

Parameters

---

reallocate

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

call obj%reallocate (nframes, stat, errmsg)

Parameters

---

deallocate

Deallocate object.

call obj%deallocate (stat, errmsg)

Parameters

---

allocated

Check if object is (properly) allocated.

out = obj%allocated()

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 (*, *) obj

Parameters

---

open

Open trajectory for reading.

call obj%open (file, stat, errmsg)

Parameters

---

close

Close trajectory.

call obj%close (stat, errmsg)

Parameters

---

fseek

Move position to the specified frame from whence.

call obj%fseek (offset, whence, stat, errmsg)

Parameters

---

ftell

Returns current position in trajectory file.

out = obj%ftell()

Parameters

---

read_next

Read next frame (or next N frames) in trajectory file.

call out%read_next (nframes, stat, errmsg)

Parameters

---

load

Load (read) trajectory file. File format is determined from file extension.

call obj%load (file, first, last, stride, stat, errmsg)

Parameters

---

save

Save (write) configuration file. File format is determined from file extension.

call obj%save (file, stat, errmsg)

Parameters