schrodinger.application.desmond.enhsamp module

schrodinger.application.desmond.enhsamp.showtype(i)[source]
class schrodinger.application.desmond.enhsamp.Node(env, children)[source]

Bases: object

__init__(env, children)[source]
resolve_atomsel(aslobj, gids)[source]
constant_fold()[source]
get_type()[source]
class schrodinger.application.desmond.enhsamp.Lit(env, value)[source]

Bases: schrodinger.application.desmond.enhsamp.Node

__init__(env, value)[source]
get_type(env)[source]
constant_fold()
resolve_atomsel(aslobj, gids)
class schrodinger.application.desmond.enhsamp.String(env, value)[source]

Bases: schrodinger.application.desmond.enhsamp.Node

__init__(env, value)[source]
get_type(env)[source]
constant_fold()
resolve_atomsel(aslobj, gids)
class schrodinger.application.desmond.enhsamp.Var(env, name)[source]

Bases: schrodinger.application.desmond.enhsamp.Node

__init__(env, name)[source]
get_type(env)[source]
constant_fold()
resolve_atomsel(aslobj, gids)
class schrodinger.application.desmond.enhsamp.Bind(env, name, value)[source]

Bases: schrodinger.application.desmond.enhsamp.Node

__init__(env, name, value)[source]
get_type(env)[source]
constant_fold()
resolve_atomsel(aslobj, gids)
class schrodinger.application.desmond.enhsamp.FcnCall(env, name, children)[source]

Bases: schrodinger.application.desmond.enhsamp.Node

__init__(env, name, children)[source]
resolve_atomsel(aslobj, gids)[source]
constant_fold()[source]
get_type(env)[source]
class schrodinger.application.desmond.enhsamp.Iter(env, name, lb, ub)[source]

Bases: schrodinger.application.desmond.enhsamp.Node

__init__(env, name, lb, ub)[source]
get_type(env)[source]
constant_fold()
resolve_atomsel(aslobj, gids)
class schrodinger.application.desmond.enhsamp.Let(env, binds, value)[source]

Bases: schrodinger.application.desmond.enhsamp.Node

__init__(env, binds, value)[source]
get_type(env)[source]
constant_fold()
resolve_atomsel(aslobj, gids)
class schrodinger.application.desmond.enhsamp.Series(env, iters, value)[source]

Bases: schrodinger.application.desmond.enhsamp.Node

__init__(env, iters, value)[source]
get_type(env)[source]
constant_fold()
resolve_atomsel(aslobj, gids)
class schrodinger.application.desmond.enhsamp.If(env, cond, then_case, else_case)[source]

Bases: schrodinger.application.desmond.enhsamp.Node

__init__(env, cond, then_case, else_case)[source]
get_type(env)[source]
constant_fold()
resolve_atomsel(aslobj, gids)
class schrodinger.application.desmond.enhsamp.Meta(dim, cutoff, first, interval, output, initial)[source]

Bases: object

__init__(dim, cutoff, first, interval, output, initial)[source]
class schrodinger.application.desmond.enhsamp.binding[source]

Bases: object

__init__()[source]
enter_scope()[source]
leave_scope()[source]
add_var(name, tp)[source]
class schrodinger.application.desmond.enhsamp.Env[source]

Bases: object

__init__()[source]
gensym()[source]
add_static(nm, type)[source]
add_output(nm, first, interval)[source]
schrodinger.application.desmond.enhsamp.headerToEnv(header)[source]
schrodinger.application.desmond.enhsamp.bodyToNode(tree, env)[source]
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.

class schrodinger.application.desmond.enhsamp.ASLObject(model)[source]

Bases: object

__init__(model)[source]
atomsel(asl_expr)[source]
schrodinger.application.desmond.enhsamp.procText(text)[source]
schrodinger.application.desmond.enhsamp.resolve_atomsel(body, model)[source]
schrodinger.application.desmond.enhsamp.parseStr(system, mexp)[source]

return partial frontend config file that contains enhanced_sampling plugin.

schrodinger.application.desmond.enhsamp.parse_mexpr(system, mexp)[source]

return partial backend config file that contains enhanced_sampling plugin.