Package schrodinger :: Package application :: Package combiglide :: Module combenumdock

Module combenumdock

Creates the Combiglide Interactive Enumeration and Dock panel.

The panel emits a job_submitted(jobid) signal when an enumeration job is submitted, allowing other panels to react and track the job if necessary.

Classes

[hide private]

_fakeEvent

CgHydrogenFragmentAnnotator

collectionViewerModel

editableViewerTable

glidePrecisionDialog

WidgetWithClosedSignal

BaseInteractiveEnumeration
This is the main class for the panel, to show the panel simply create an instance of this class.

_StructView

_zoomViewItem

_StructViewItem

ConnectionStorage
This class is used to store the data of the current connection table.

simpleEnumDockDelegate

createFragmentDelegate

InteractionEnumerationPanel
For opening the stand-alone panel.

MaterialEnumerationDialog
Class for opening the Interactive Enumeratio panel as a dialog from Materials Science panels.

Functions

[hide private]

str

get_unique_title(beginning, structs)
Adds FRAGMENT_INCREMENT_TAGx (x=integer) to the beginning string in order to create a title that is unique in the set of titles in structs.

set

uniquify_titles(structs)
Modify any duplicate and blank titles in structs so that all titles are unique.

resolve_links(path)
Return the target of a symbolic link, can handle symlinks to symlinks Uses 'linkresolver.exe' on Windows to resolve shortcuts ('.lnk')

get_maestro_groupname()

get_sidebar_dict(dir_kws)
This function is used to get a dictionary to be used with filedialog.py

Variables

[hide private]

maestro = False
hash(x)

STEREO = 6

BLACK_COLOR_MAP = {5: 4278190080, 7: 4278190080, 8: 4278190080...

APPDATA_DIR = '/home/buildbot/.schrodinger'

SCHROD_TMP = '/home/buildbot/.schrodinger/tmp'

PERSONAL_FRAGS_DIR = '/home/buildbot/.schrodinger/cg/interacti...

PERSONAL_PALS_DIR = '/home/buildbot/.schrodinger/cg/interactiv...

MMSHARE_DATA_DIR = '/scr/buildbot/savedbuilds/2017-2/NB/build-...

SCHROD_FRAGS_DIR = '/scr/buildbot/savedbuilds/2017-2/NB/build-...

SCHROD_PALS_DIR = '/scr/buildbot/savedbuilds/2017-2/NB/build-1...

LINK_TO_URL = {'my_frags': '/home/buildbot/.schrodinger/cg/int...

LINK_TO_TXT = {'my_frags': 'My Collections', 'my_pals': 'My Pa...

NULL_LINKER = '\n{ \n s_m_m2io_version\n :::\n 1.1.0 \n} \n...

FRAGFILE_STR = '\nFragment-rules ::=\n{\n name "#ATTACHNAME#...

DELETE_SELECTED_MENU_ITEM = 'Delete selected structures'

RETAIN_ONLY_SELECTED_MENU_ITEM = 'Retain only selected structu...

EXPORT_SELECTED_MENU_ITEM = 'Export selected structures to pro...

DELETE_STRUCTURE_MENU_ITEM = 'Delete this structure'

RETAIN_ONLY_STRUCTURE_MENU_ITEM = 'Retain only this structure'

SHOW_IN_WORKSPACE_MENU_ITEM = 'Show this structure in workspace'

EXPORT_STRUCTURE_MENU_ITEM = 'Export this structure to project...

CHANGE_TITLE_MENU_ITEM = 'Rename structure'

GENERIC_FRAGMENT_TITLE = 'frag'

FRAGMENT_INCREMENT_TAG = '-ied'

__package__ = 'schrodinger.application.combiglide'

ldir = '/home/buildbot/.schrodinger/tmp'

Function Details

[hide private]

get_unique_title(beginning, structs)

Adds FRAGMENT_INCREMENT_TAGx (x=integer) to the beginning string in order to create a title that is unique in the set of titles in structs.

This method strips off any 'FRAGMENT_INCREMENT_TAGx' (where x=integer) ending off of the beginning string before adding the new suffix in order to avoid names like frag-ied1-ied1.

Parameters:

beginning (str) - The string that will begin the title and have an integer appended to it to be unique
structs (list) - A list of Structure objects to use to check if a title is unique

Returns: str

A title unlike any currently found in the list of structures

uniquify_titles(structs)

Modify any duplicate and blank titles in structs so that all titles are unique. Note that this directly modifies the structures in the list.

Parameters:

structs (list) - A list of Structure objects to use to check if a title is unique

Returns: set

set of modified structure titles

Variables Details

[hide private]

BLACK_COLOR_MAP

Value:

{5: 4278190080,
 7: 4278190080,
 8: 4278190080,
 9: 4278190080,
 13: 4278190080,
 14: 4278190080,
 15: 4278190080,
 16: 4278190080,
...

PERSONAL_FRAGS_DIR

Value:

'/home/buildbot/.schrodinger/cg/interactive_fragments'

PERSONAL_PALS_DIR

Value:

'/home/buildbot/.schrodinger/cg/interactive_palettes'

MMSHARE_DATA_DIR

Value:

'/scr/buildbot/savedbuilds/2017-2/NB/build-142/mmshare-v3.8/data'

SCHROD_FRAGS_DIR

Value:

'/scr/buildbot/savedbuilds/2017-2/NB/build-142/mmshare-v3.8/data/cg/in
teractive_fragments/'

SCHROD_PALS_DIR

Value:

'/scr/buildbot/savedbuilds/2017-2/NB/build-142/mmshare-v3.8/data/cg/in
teractive_palettes/'

LINK_TO_URL

Value:

{'my_frags': '/home/buildbot/.schrodinger/cg/interactive_fragments',
 'my_pals': '/home/buildbot/.schrodinger/cg/interactive_palettes',
 'schrod_frags': '/scr/buildbot/savedbuilds/2017-2/NB/build-142/mmshar
e-v3.8/data/cg/interactive_fragments/',
 'schrod_pals': '/scr/buildbot/savedbuilds/2017-2/NB/build-142/mmshare
-v3.8/data/cg/interactive_palettes/'}

LINK_TO_TXT

Value:

{'my_frags': 'My Collections',
 'my_pals': 'My Palettes',
 'schrod_frags': 'Schrodinger Collections',
 'schrod_pals': 'Schrodinger Palettes'}

NULL_LINKER

Value:

'''
{ 
  s_m_m2io_version
  :::
  1.1.0 
} 

f_m_ct { 
...

FRAGFILE_STR

Value:

'''
Fragment-rules ::=
{
   name "#ATTACHNAME#",
   grow-directions {
      {
         name "forward",
                res-num-treatment increment,
...

RETAIN_ONLY_SELECTED_MENU_ITEM

Value:

'Retain only selected structures'

EXPORT_SELECTED_MENU_ITEM

Value:

'Export selected structures to project table'

EXPORT_STRUCTURE_MENU_ITEM

Value:

'Export this structure to project table'