schrodinger.application.desmond.enhsamp module¶
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schrodinger.application.desmond.enhsamp.
showtype
(i)¶
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class
schrodinger.application.desmond.enhsamp.
Node
(env, children)¶ Bases:
object
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__init__
(env, children)¶ Initialize self. See help(type(self)) for accurate signature.
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resolve_atomsel
(aslobj, gids)¶
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constant_fold
()¶
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get_type
()¶
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class
schrodinger.application.desmond.enhsamp.
Lit
(env, value)¶ Bases:
schrodinger.application.desmond.enhsamp.Node
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__init__
(env, value)¶ Initialize self. See help(type(self)) for accurate signature.
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get_type
(env)¶
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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)¶ Bases:
schrodinger.application.desmond.enhsamp.Node
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__init__
(env, value)¶ Initialize self. See help(type(self)) for accurate signature.
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get_type
(env)¶
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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)¶ Bases:
schrodinger.application.desmond.enhsamp.Node
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__init__
(env, name)¶ Initialize self. See help(type(self)) for accurate signature.
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get_type
(env)¶
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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)¶ Bases:
schrodinger.application.desmond.enhsamp.Node
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__init__
(env, name, value)¶ Initialize self. See help(type(self)) for accurate signature.
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get_type
(env)¶
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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)¶ Bases:
schrodinger.application.desmond.enhsamp.Node
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__init__
(env, name, children)¶ Initialize self. See help(type(self)) for accurate signature.
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resolve_atomsel
(aslobj, gids)¶
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constant_fold
()¶
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get_type
(env)¶
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class
schrodinger.application.desmond.enhsamp.
Iter
(env, name, lb, ub)¶ Bases:
schrodinger.application.desmond.enhsamp.Node
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__init__
(env, name, lb, ub)¶ Initialize self. See help(type(self)) for accurate signature.
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get_type
(env)¶
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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)¶ Bases:
schrodinger.application.desmond.enhsamp.Node
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__init__
(env, binds, value)¶ Initialize self. See help(type(self)) for accurate signature.
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get_type
(env)¶
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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)¶ Bases:
schrodinger.application.desmond.enhsamp.Node
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__init__
(env, iters, value)¶ Initialize self. See help(type(self)) for accurate signature.
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get_type
(env)¶
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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)¶ Bases:
schrodinger.application.desmond.enhsamp.Node
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__init__
(env, cond, then_case, else_case)¶ Initialize self. See help(type(self)) for accurate signature.
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get_type
(env)¶
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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)¶ Bases:
object
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__init__
(dim, cutoff, first, interval, output, initial)¶ Initialize self. See help(type(self)) for accurate signature.
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class
schrodinger.application.desmond.enhsamp.
binding
¶ Bases:
object
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__init__
()¶ Initialize self. See help(type(self)) for accurate signature.
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enter_scope
()¶
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leave_scope
()¶
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add_var
(name, tp)¶
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class
schrodinger.application.desmond.enhsamp.
Env
¶ Bases:
object
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__init__
()¶ Initialize self. See help(type(self)) for accurate signature.
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gensym
()¶
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add_static
(nm, type)¶
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add_output
(nm, first, interval)¶
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schrodinger.application.desmond.enhsamp.
headerToEnv
(header)¶
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schrodinger.application.desmond.enhsamp.
bodyToNode
(tree, env)¶
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schrodinger.application.desmond.enhsamp.
parse_indices
(indices_string)¶ 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.
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class
schrodinger.application.desmond.enhsamp.
ASLObject
(model)¶ Bases:
object
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__init__
(model)¶ Initialize self. See help(type(self)) for accurate signature.
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atomsel
(asl_expr)¶
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schrodinger.application.desmond.enhsamp.
procText
(text)¶
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schrodinger.application.desmond.enhsamp.
resolve_atomsel
(body, model)¶
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schrodinger.application.desmond.enhsamp.
parseStr
(system, mexp)¶ return partial frontend config file that contains enhanced_sampling plugin.
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schrodinger.application.desmond.enhsamp.
parse_mexpr
(system, mexp)¶ return partial backend config file that contains enhanced_sampling plugin.