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ChainIdFiller Class Reference

Description

Constructs plausible chain IDs for multi-molecule systems, e.g. when read from .tpr files.

Public Member Functions

void fill (t_atoms *atoms, int startAtomIndex, int endAtomIndex)
 Fill in the chain ID for the indicated atom range, which might be a molecule.
 
void clearIfNeeded (t_atoms *atoms) const
 If only one chain was found, we don't add a chain ID.
 

The documentation for this class was generated from the following file: