def update_grid(self):
"""
reads the output file from the pocket detection and assigns values to a grid
:return: None
"""
lines = Helper.get_lines_from_file(self.settings.out_name)
for line in lines:
if line.startswith("HETATM"):
coordinates = (float(line[31:38]), float(line[39:46]), float(line[47:54]))
rinacc = float(line[61:66])
i, j, k = self.grid.point_to_indices(coordinates)
x, y, z = self.grid.nsteps
if 0 < i < x and 0 < j < y and 0 < k < z:
self.grid.set_value(i, j, k, 9.5 - rinacc)
def pdb_to_grid(path, template):
"""
converts pdb file to grid
:param path: path to the input PDB
:param template: empty grid, NB: must have same grid spec as superstar grids
:type path: str
:type template: `hotspots.grid_extension.Grid`
:return: populated grid
:rtype: `hotspots.grid_extension.Grid`
"""
lines = Helper.get_lines_from_file(path)
for line in lines:
if line.startswith("HETATM"):
coordinates = (float(line[31:38]), float(line[39:46]), float(line[47:54]))
rinacc = float(line[61:66])
i, j, k = template.point_to_indices(coordinates)
nx, ny, nz = template.nsteps
if 0 < i < nx and 0 < j < ny and 0 < k < nz:
template.set_value(i, j, k, 9.5 - rinacc)
return template