schrodinger.application.desmond.cns_io module

class schrodinger.application.desmond.cns_io.CNSData(fname, create_grid_st=True)

Bases: object

write(cns_fname, remark='')

get_grid_data(x, y, z)

schrodinger.application.desmond.cns_io.write_cns(grid, length, spacing, filename)

This function writes out a volumetric file (.cns) in CNS/XPLOR format

Parameters:

• grid (numpy.array) – a 3 dimensional numpy.array of float
• length (list of float, or numpy.array) – the length of the box (x,y,z)
• spacing (list of float, or numpy.array) – the spacing of the grid (x,y,z)
• filename (str) – filename to write the grid to