schrodinger.maestro_utils.surface_manager.commands module

class schrodinger.maestro_utils.surface_manager.commands.MaestroCommand

Bases: Enum

Enum for Maestro commands.

SURFACE_DISPLAY = 'surfacedisplay'
SURFACE_RENAME = 'surfacerename'
SURFACE_DELETE = 'surfacedelete'
SURFACE_SET_COMMENT = 'surfacesetcomment'
SHOW_PANEL = 'showpanel'
VIS_EXPORT = 'visexport'
VIS_IMPORT = 'visimport'
SURFACE_DUPLICATE = 'surfaceduplicate'
SURFACE_SPLIT_PAIR = 'surfacesplitpair'
VOLUME_DISPLAY = 'volumedisplay'
SURFACE_STYLE = 'surfacestyle'
SURFACE_TRANSPARENCY = 'surfacetransparency'
SURFACE_TRANSPARENCY_BACK = 'surfacetransparencyback'
SURFACE_SCHEME = 'surfacescheme'
SURFACE_VIEW_ASL_SET = 'surfaceviewaslset'
SURFACE_SET_VIEW_ASL = 'surfacesetviewasl'
SURFACE_SET_ISOVALUE = 'surfacesetisovalue'
SURFACE_ACTIVE_GRID = 'surfaceactivegrid'
schrodinger.maestro_utils.surface_manager.commands.execute_maestro_command(command_str: str)

Execute a maestro command string.

Parameters:

command_str – The command string to execute

schrodinger.maestro_utils.surface_manager.commands.update_surface_display(entry_id: int, display: bool, surface_name: str)

Execute Maestro Command to update display of surfaces.

Parameters:

  • entry_id – Entry ID of the entry to which the surface is associated.

  • display – Boolean indicating whether to display the surface.

  • surface_name – Name of the surface.

schrodinger.maestro_utils.surface_manager.commands.rename_surface(entry_id: int, new_name: str, old_name: str)

Execute Maestro Command to rename a surface.

Parameters:

  • entry_id – Entry ID of the entry to which the surface is associated.

  • new_name – New name for the surface.

  • old_name – Old name of the surface.

schrodinger.maestro_utils.surface_manager.commands.delete_surface(entry_id: int, surface_name: str)

Execute Maestro Command to delete a surface.

Parameters:

  • entry_id – Entry ID of the entry to which the surface is associated.

  • surface_name – Name of the surface.

schrodinger.maestro_utils.surface_manager.commands.set_surface_comment(entry_id: int, surface_name: str, comment: str)

Execute Maestro Command to set a comment for a surface.

Parameters:

  • entry_id – Entry ID of the entry to which the surface is associated.

  • surface_name – Name of the surface.

  • comment – Comment to set for the surface.

schrodinger.maestro_utils.surface_manager.commands.show_panel(panel_name: str)

Show a specific panel in Maestro.

Parameters:

panel_name – Name of the panel to show.

schrodinger.maestro_utils.surface_manager.commands.export_volume_to_map(entry_id: int, surface_name: str, file_path: str, volume_name: str, surface_type: str, surface_comment: str, format: str = None)

Export the volume of a surface to a map file.

Parameters:

  • entry_id – Entry ID of the entry to which the surface is associated.

  • surface_name – Name of the surface.

  • file_path – Path to save the exported map file.

  • volume_name – Name of the volume.

  • surface_type – Type of the surface.

  • surface_comment – Comment associated with the surface.

  • format – Format of the exported map.

schrodinger.maestro_utils.surface_manager.commands.duplicate_surface(surface_name: str, entry_id: int)

Duplicate the selected surface.

Parameters:

  • surface_name – Name of the surface to duplicate.

  • entry_id – Entry ID of the entry to which the surface is associated.

schrodinger.maestro_utils.surface_manager.commands.split_paired_surface(surface_name: str, entry_id: int, volume_name: str)

Split a paired surface.

Parameters:

  • surface_name – Name of the surface to split.

  • entry_id – Entry ID of the entry to which the surface is associated.

  • volume_name – Name of the volume associated with the surface.

schrodinger.maestro_utils.surface_manager.commands.display_volume(entry_id: int, display: bool, volume_name: str, bounding_box: bool = None, color_map: bool = None)

Execute Maestro Command to update display of volumes.

Parameters:

  • entry_id – Entry ID of the entry to which the volume is associated.

  • display – Boolean indicating whether to display the volume.

  • volume_name – Name of the volume.

  • bounding_box – Boolean indicating whether to display the bounding box.

  • color_map – Boolean indicating whether to display the color map.

schrodinger.maestro_utils.surface_manager.commands.set_surface_style(entry_id: int, surface_name: str, style: Style)

Execute Maestro Command to set the style of a surface.

Parameters:

  • entry_id – Entry ID of the entry to which the surface is associated.

  • surface_name – Name of the surface.

  • style – Style to set for the surface (e.g., Style.solid, Style.mesh, Style.dots).

schrodinger.maestro_utils.surface_manager.commands.set_surface_transparency(entry_id: int, surface_name: str, transparency: int)

Execute Maestro Command to set surface front face transparency.

Parameters:

  • entry_id – Entry ID of the entry to which the surface is associated.

  • surface_name – Name of the surface.

  • transparency – Front face transparency percentage (0-100).

schrodinger.maestro_utils.surface_manager.commands.set_surface_transparency_back(entry_id: int, surface_name: str, transparency: int)

Execute Maestro Command to set surface back face transparency.

Parameters:

  • entry_id – Entry ID of the entry to which the surface is associated.

  • surface_name – Name of the surface.

  • transparency – Back face transparency percentage (0-100).

schrodinger.maestro_utils.surface_manager.commands.set_surface_scheme(entry_id: int, surface_name: str, scheme: str, color: Color = None, negative_color: Color = None, scheme_volume: str = None, map_min: float = None, map_max: float = None, color_ramp_name: str = None, show_legend: bool = False, esp_color_ramp_name: str = None, esp_min: float = None, esp_max: float = None)

Execute Maestro Command to set surface color scheme.

Parameters:

  • entry_id – Entry ID of the entry to which the surface is associated.

  • surface_name – Name of the surface.

  • scheme – Color scheme to set for the surface (e.g., “Constant”, etc.).

  • color – Color object for the primary color (required for “Constant” scheme).

  • negative_color – Color object for the negative color (required for paired surfaces with “Constant” scheme).

  • scheme_volume – Name of the volume to map colors from (required for “Mapped from Volume” scheme).

  • map_min – Minimum value for color mapping (required for “Mapped from Volume” scheme).

  • map_max – Maximum value for color mapping (required for “Mapped from Volume” scheme).

  • color_ramp_name – Name of the color ramp to use (required for “Mapped from Volume” scheme).

  • show_legend – Boolean indicating whether to show the legend.

  • esp_color_ramp_name – Name of the color ramp to use for electrostatic potential scheme.

  • esp_min – Minimum value for electrostatic potential mapping.

  • esp_max – Maximum value for electrostatic potential mapping.

schrodinger.maestro_utils.surface_manager.commands.trigger_surface_scheme_command(surface_info: SurfaceInfo)

Trigger the surface scheme command based on the provided surface information.

Parameters:

surface_info – SurfaceInfo object containing details about the surface.

schrodinger.maestro_utils.surface_manager.commands.set_surface_view_asl(entry_id: int, surface_name: str, distance: float, use: bool)

Execute Maestro Command to set the asl distance for a surface and whether to use it.

Parameters:

  • entry_id – Entry ID of the entry to which the surface is associated.

  • surface_name – Name of the surface.

  • distance – The distance between the atoms in the ASL and the outermost atoms to be displayed.

  • use – Boolean indicating whether to use the ASL for viewing the surface.

schrodinger.maestro_utils.surface_manager.commands.surface_view_asl_set(asl: str)

Execute Maestro Command to set the asl to MM_MCSViewASLSet.

Parameters:

asl – ASL expression defining the atoms to view.

schrodinger.maestro_utils.surface_manager.commands.import_surface_or_volume(file_path: str, entry_id: str) → None

Import a surface or volume file using the VIS_IMPORT command.

Parameters:

  • file_path – Path to the .vis, .plt, .cns, .map, .ccp4, .mrc, .vtk or .cub file to import

  • entry_id – Entry ID to associate the surface/volume with

schrodinger.maestro_utils.surface_manager.commands.set_surface_isovalue(surface_name: str, entry_id: int, isovalue: float, invert_for_paired_surface: bool = False)

Execute the Maestro command to set the isovalue for a surface.

Parameters:

  • surface_name – The name of the surface to change the isovalue for

  • entry_id – The entry that the surface belongs to

  • isovalue – The new isovalue for the surface

  • invert_for_paired_surface – Whether to invert the isovalue for paired surfaces

schrodinger.maestro_utils.surface_manager.commands.set_surface_active_grid(entry_id: int, surface_name: str, use: bool, size: float = None, asl: str = '', volume_name: str = '')

Execute Maestro Command to set surface active grid settings.

Parameters:

  • entry_id – Entry ID of the entry to which the surface is associated.

  • surface_name – Name of the surface.

  • use – Boolean indicating whether to use active grid.

  • size – Active grid size in cubic angstroms (required if use is True).

  • asl – ASL string defining the center of active grid.

  • volume_name – Name of the volume that the surface belongs to.

schrodinger.maestro_utils.surface_manager.commands.get_default_option_value(command: str, option: str) → str

Get the default option value for a given command and option.

Parameters:

  • command – The command name.

  • option – The option name.

Returns:

The default value as a string.