Package schrodinger :: Package application :: Package desmond :: Module enhsamp

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Module enhsamp

Classes

Node

Lit

String

Var

Bind

FcnCall

Iter

Let

Series

If

Meta

binding

Env

ASLObject

Functions

showtype(i)

headerToEnv(header)

bodyToNode(tree, env)

parse_indices(indices_string)
This function parse indices string and return unique indices in ascending order.

procText(text)

resolve_atomsel(body, model)

parseStr(system, mexp)
return partial frontend config file that contains enhanced_sampling plugin.

parse_mexpr(system, mexp)
return partial backend config file that contains enhanced_sampling plugin.

Variables

__package__ = 'schrodinger.application.desmond'

Function Details

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.