schrodinger.application.desmond.cns_io module¶
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class
schrodinger.application.desmond.cns_io.
CNSData
(fname, create_grid_st=True)¶ Bases:
object
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__init__
(fname, create_grid_st=True)¶ Initialize self. See help(type(self)) for accurate signature.
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write
(cns_fname, remark='')¶
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get_grid_data
(x, y, z)¶
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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 dimensionalnumpy.array
offloat
- length (
list
offloat
, ornumpy.array
) – the length of the box (x,y,z) - spacing (
list
offloat
, ornumpy.array
) – the spacing of the grid (x,y,z) - filename (
str
) – filename to write the grid to - center (iterable of
float
, or 1x3numpy.array
) – geometric center
- grid (