schrodinger.application.desmond.cns_io module

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

Bases: object

__init__(fname, create_grid_st=True)
write(cns_fname, remark='')
get_grid_data(x, y, z)
schrodinger.application.desmond.cns_io.write_cns(grid, length, spacing, filename, center=(0.0, 0.0, 0.0))

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

  • center (iterable of float, or 1x3 numpy.array) – geometric center