Strucutural Comparison of Substructures

Once a Segment File has been generated, the segments must then be compared to determine which substructures are structurally compatible. For Hashed SEWING this is done before generating an Assembly and uses a geometric hashing algorithm. This information is stored in an Edge File and (optionally) an Alignment File.

This step only needs to be done for a Hashed SEWING run. For a Hashless SEWING run (recommended for helical substructures), you can skip to the next step, Assembly Generation.

Edge File

An Edge File stores the segment ids of all structurally compatible segments within the provided segment file. An example Edge File is shown below:

There will be an edge file here

Edge File Generator Application

Command-Line Options

Required Flags

-model_file_name : Path to the segment file, See Segment File Generation
-edge_file_name : Path to save generated edge file

Optional Flags

-max_clash_score : Maximum number of clashed atoms to allow during alignment
-min_hash_score : The minimum number of aligned atoms to determine whether two segments are structurally compatible
-boxes_per_dimension : The number of bins to consider in the geometric hash. 3 and 5 are the only acceptable values
-hash_opposite_termini : Hashing will occur between segments with opposite termini (N to C or C to N )

Example

./edge_file_generator.default.xxx -model_file_name smotifs_H_1_100_L_1_100_H_1_100.segments -edge_file_name smotifs_H_1_100_L_1_100_H_1_100.edges -boxes_per_dimension 3

Alignment File

An Alignment File stores the specific residues that can be used to create an alignment with a provided segment. Using an alignment file is completely optional, but may be useful in AppendAssembly runs where the starting segment will be added to multiple times while generating the assembly. An example Alignment File is shown below:

There will be an alignment file here

An Alignment File can be generated via RosettaScripts using the AlignmentFileGeneratorMover.