Commit fb40e8b9 authored by Ingo Meyer's avatar Ingo Meyer

Updated cli version

-   Renamend *alternative cavities* to *center based cavities*
-   Added a switch to deactivate surface based cavities
-   Added a default value for the resolution (128)
parent daa2ab3e
......@@ -120,7 +120,7 @@ class Cli(object):
"long": "--resolution",
"action": "store",
"dest": "resolution",
"default": None,
"default": 128,
"type": "int",
"help": "vacancy resolution"},
{"special_type": "parameter",
......@@ -160,14 +160,23 @@ class Cli(object):
# "type": "float",
# "help": "constant bond delta (when no parameter is given, radii sum criterion (1.15) is used)"},
{"special_type": "disable_target",
"name": "no alternative cavities",
"name": "no surface based cavities",
"short": "",
"long": "--nosurfacebasedcavities",
"action": "store_true",
"dest": "no_surface_based_cavities",
"default": False,
"type": None,
"help": "Surface based cavities are not calculated."},
{"special_type": "disable_target",
"name": "no center based cavities",
"short": "",
"long": "--noalternativecavities",
"long": "--nocenterbasedcavities",
"action": "store_true",
"dest": "no_alternative_cavities",
"dest": "no_center_based_cavities",
"default": False,
"type": None,
"help": "Alternative (center based) cavities are not calculated."},
"help": "Center based cavities are not calculated."},
{"special_type": "disable_target",
"name": "no hdf5 export",
"short": "",
......@@ -199,8 +208,8 @@ class Cli(object):
default_settings = CalculationSettings(dict())
default_settings.resolution = self.control.config.Computation.std_resolution = True
default_settings.surface_cavities = True
default_settings.center_cavities = not self.options.no_alternative_cavities
default_settings.surface_cavities = not self.options.no_surface_based_cavities
default_settings.center_cavities = not self.options.no_center_based_cavities
default_settings.recalculate = True
default_settings.exporthdf5 = not self.options.no_hdf5_export
default_settings.exporttext = not self.options.no_text_export
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