Scripts.DatabankLib.maicos module

class Scripts.DatabankLib.maicos.NumpyArrayEncoder(*args, **kwargs)

Bases: CompactJSONEncoder

Encoder for 2xN numpy arrays to be used with json.dump.

encode(o)

Encode JSON object o with respect to single line lists.

class Scripts.DatabankLib.maicos.FormFactorPlanar(atomgroup: AtomGroup, unwrap: bool = True, dim: int = 2, zmin: float | None = None, zmax: float | None = None, bin_width: float = 1, refgroup: AtomGroup | None = None, pack: bool = True, output: str = 'form_factor.dat', concfreq: int = 0, jitter: float = 0.0)

Bases: ProfilePlanarBase

Form factor of a planar system based on the linear electron density profile.

save()

Save results of analysis to file specified by output.

class Scripts.DatabankLib.maicos.DensityPlanar(atomgroup: AtomGroup, dens: str = 'mass', dim: int = 2, zmin: float | None = None, zmax: float | None = None, bin_width: float = 1, refgroup: AtomGroup | None = None, sym: bool = False, grouping: str = 'atoms', unwrap: bool = True, pack: bool = True, bin_method: str = 'com', output: str = 'density.dat', concfreq: int = 0, jitter: float = 0.0)

Bases: DensityPlanar

save()

Save results of analysis to file specified by output.

class Scripts.DatabankLib.maicos.DielectricPlanar(atomgroup: AtomGroup, dim: int = 2, zmin: float | None = None, zmax: float | None = None, bin_width: float = 0.5, refgroup: AtomGroup | None = None, is_3d: bool = False, sym: bool = False, unwrap: bool = True, pack: bool = True, temperature: float = 300, output_prefix: str = 'eps', concfreq: int = 0, jitter: float = 0.0, vcutwidth: float = 0.1)

Bases: DielectricPlanar

save()

Save results of analysis to file specified by output.

class Scripts.DatabankLib.maicos.DiporderPlanar(atomgroup: AtomGroup, dim: int = 2, zmin: float | None = None, zmax: float | None = None, bin_width: float = 1, refgroup: AtomGroup | None = None, sym: bool = False, grouping: str = 'residues', unwrap: bool = True, pack: bool = True, bin_method: str = 'com', output: str = 'diporder_planar.dat', concfreq: int = 0, pdim: int = 2, order_parameter: str = 'P0', jitter: float = 0.0)

Bases: DiporderPlanar

save()

Save results of analysis to file specified by output.