Hi,
I'm using `cmd.get_volume_field(copy=0)` to edit maps. Each grid cell must
increase by 1 each time the condition `atom.text_type in atomtypes` is met.
But something went wrong and the map mesh didn't align with the atoms.
`ensemble.selection` and `obj` spawns atoms in the exact same positions.
map_obj = prefix + "." + title
pm.map_new(map_obj, type="vdw", selection=ensemble.selection)
field = pm.get_volume_field(map_obj, copy=0)
if -1 is field:
colorprinting.error("Unable to get volume field.")
continue
xinc, yinc, zinc = (
abs(xmax - xmin) / field.shape[0],
abs(ymax - ymin) / field.shape[1],
abs(zmax - zmin) / field.shape[2],
)
field[:] = 0
for at in pm.get_model(obj).atom:
if at.text_type in atomtypes:
idx = (
int((at.coord[0] - xmin) / xinc)-1,
int((at.coord[1] - ymin) / yinc)-1,
int((at.coord[2] - zmin) / zinc)-1,
)
field[idx] += 1
--
Pedro Sousa Lacerda
Laboratório de Bioinformática e Modelagem Molecular / UFBA
Mestrando em Ciências Farmácias / UEFS
@pslacerda
+55 71 9 9981-1856
http://lattes.cnpq.br/8338596525330907
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