DCD IO

DCD IO

class sasmol.dcd_io.DCD

Bases: object

close_dcd_read(dcd_file)

This method closes a dcd file.

close_dcd_write(filepointer)

This method closes a dcd file.

open_dcd_read(filename)

This method opens a file to read in the Charmm/Xplor data format. by calling a pre-compiled C module (dcdio).

open_dcd_write(filename)

This method opens a file and writes the headerfile in the Charmm/Xplor data format. by calling a pre-compiled C module (dcdio).

This function will OVERWRITE a file with the same name without prompting.

read_dcd(filename)

This method reads data in the Charmm/Xplor data format.

read_dcd_step(dcdfile, frame, **kwargs)

This method reads a single dcd step in the Charmm/Xplor data format.

read_single_dcd_step(filename, frame)

This method reads a single dcd step in the Charmm/Xplor data format.

The method simply reads all frames up until frame and then assigns coordinates to the last frame (no seek option is utilizied)

write_dcd(filename)

This method writes data in the Charmm/Xplor data format. by calling a pre-compiled C module (dcdio).

write_dcd_frames(filename, start, end)

This method writes a single step or multiple frames in the Charmm/Xplor data format. by calling a pre-compiled C module (dcdio).

write_dcd_header(filepointer, nset)

This method writes the headerfile in the Charmm/Xplor data format. by calling a pre-compiled C module (dcdio).

write_dcd_step(filepointer, frame, step)

This method writes a single step in the Charmm/Xplor data format. by calling a pre-compiled C module (dcdio).