schrodinger.application.desmond.enhsamp module¶
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class
schrodinger.application.desmond.enhsamp.
Lit
(env, value)[source]¶ Bases:
schrodinger.application.desmond.enhsamp.Node
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constant_fold
()¶
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resolve_atomsel
(aslobj, gids)¶
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class
schrodinger.application.desmond.enhsamp.
String
(env, value)[source]¶ Bases:
schrodinger.application.desmond.enhsamp.Node
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constant_fold
()¶
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resolve_atomsel
(aslobj, gids)¶
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class
schrodinger.application.desmond.enhsamp.
Var
(env, name)[source]¶ Bases:
schrodinger.application.desmond.enhsamp.Node
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constant_fold
()¶
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resolve_atomsel
(aslobj, gids)¶
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class
schrodinger.application.desmond.enhsamp.
Bind
(env, name, value)[source]¶ Bases:
schrodinger.application.desmond.enhsamp.Node
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constant_fold
()¶
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resolve_atomsel
(aslobj, gids)¶
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class
schrodinger.application.desmond.enhsamp.
FcnCall
(env, name, children)[source]¶
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class
schrodinger.application.desmond.enhsamp.
Iter
(env, name, lb, ub)[source]¶ Bases:
schrodinger.application.desmond.enhsamp.Node
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constant_fold
()¶
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resolve_atomsel
(aslobj, gids)¶
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class
schrodinger.application.desmond.enhsamp.
Let
(env, binds, value)[source]¶ Bases:
schrodinger.application.desmond.enhsamp.Node
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constant_fold
()¶
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resolve_atomsel
(aslobj, gids)¶
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class
schrodinger.application.desmond.enhsamp.
Series
(env, iters, value)[source]¶ Bases:
schrodinger.application.desmond.enhsamp.Node
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constant_fold
()¶
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resolve_atomsel
(aslobj, gids)¶
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class
schrodinger.application.desmond.enhsamp.
If
(env, cond, then_case, else_case)[source]¶ Bases:
schrodinger.application.desmond.enhsamp.Node
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__init__
(env, cond, then_case, else_case)[source]¶ Initialize self. See help(type(self)) for accurate signature.
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constant_fold
()¶
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resolve_atomsel
(aslobj, gids)¶
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class
schrodinger.application.desmond.enhsamp.
Meta
(dim, cutoff, first, interval, output, initial)[source]¶ Bases:
object
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schrodinger.application.desmond.enhsamp.
parse_indices
(indices_string)[source]¶ This function parse indices string and return unique indices in ascending order. Note that it only supports range selection (using ‘-‘) and individual index. ‘ ‘ and ‘,’ is separator in ASL. ‘7 3 4, 2- ,, 7’ is equivalent to ‘3, 7 4, 2-7’ evaluate_asl and parse_indices does not agree on ‘-7, -3- ,,,4’. The former gives [5, 6, 7]. This is not consistent with the definition of ASL.