schrodinger.application.desmond.enhsamp module

schrodinger.application.desmond.enhsamp.showtype(i)

class schrodinger.application.desmond.enhsamp.Node(env, children)

Bases: object

__init__(env, children)

resolve_atomsel(aslobj, gids)

constant_fold()

get_type()

class schrodinger.application.desmond.enhsamp.Lit(env, value)

Bases: schrodinger.application.desmond.enhsamp.Node

__init__(env, value)

get_type(env)

class schrodinger.application.desmond.enhsamp.String(env, value)

Bases: schrodinger.application.desmond.enhsamp.Node

__init__(env, value)

get_type(env)

class schrodinger.application.desmond.enhsamp.Var(env, name)

Bases: schrodinger.application.desmond.enhsamp.Node

__init__(env, name)

get_type(env)

class schrodinger.application.desmond.enhsamp.Bind(env, name, value)

Bases: schrodinger.application.desmond.enhsamp.Node

__init__(env, name, value)

get_type(env)

class schrodinger.application.desmond.enhsamp.FcnCall(env, name, children)

Bases: schrodinger.application.desmond.enhsamp.Node

__init__(env, name, children)

resolve_atomsel(aslobj, gids)

constant_fold()

get_type(env)

class schrodinger.application.desmond.enhsamp.Iter(env, name, lb, ub)

Bases: schrodinger.application.desmond.enhsamp.Node

__init__(env, name, lb, ub)

get_type(env)

class schrodinger.application.desmond.enhsamp.Let(env, binds, value)

Bases: schrodinger.application.desmond.enhsamp.Node

__init__(env, binds, value)

get_type(env)

class schrodinger.application.desmond.enhsamp.Series(env, iters, value)

Bases: schrodinger.application.desmond.enhsamp.Node

__init__(env, iters, value)

get_type(env)

class schrodinger.application.desmond.enhsamp.If(env, cond, then_case, else_case)

Bases: schrodinger.application.desmond.enhsamp.Node

__init__(env, cond, then_case, else_case)

get_type(env)

class schrodinger.application.desmond.enhsamp.Meta(dim, cutoff, first, interval, output, initial)

Bases: object

__init__(dim, cutoff, first, interval, output, initial)

class schrodinger.application.desmond.enhsamp.binding

Bases: object

__init__()

enter_scope()

leave_scope()

add_var(name, tp)

class schrodinger.application.desmond.enhsamp.Env

Bases: object

__init__()

gensym()

add_static(nm, type)

add_output(nm, first, interval)

schrodinger.application.desmond.enhsamp.headerToEnv(header)

schrodinger.application.desmond.enhsamp.bodyToNode(tree, env)

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.

class schrodinger.application.desmond.enhsamp.ASLObject(model)

Bases: object

__init__(model)

atomsel(asl_expr)

schrodinger.application.desmond.enhsamp.procText(text)

schrodinger.application.desmond.enhsamp.resolve_atomsel(body, model)

schrodinger.application.desmond.enhsamp.parseStr(system, mexp)

return partial frontend config file that contains enhanced_sampling plugin.

schrodinger.application.desmond.enhsamp.parse_mexpr(system, mexp)

return partial backend config file that contains enhanced_sampling plugin.