structure_list
str_list contains the location of reference calculation data. The format is described below:
[ structure_type_1 ]
/location/of/calculation/data/oneshot_output_file :
/location/of/calculation/data/MDtrajectory_output_file 100:2000:20
[ structure_type_2 : 3.0 ]
/location/of/calculation/data/same_folder_format{1..10}/oneshot_output_file :
You can use the format of braceexpand to set a path to reference file (like last line).
The part which is written after the path indicates the index of snapshots.
(format is ‘start:end:interval’. ‘:’ means all snapshots.)
You can group structures like above for convenience ([ structure_group_name ] above the pathes of reference file).
If print_structure_rmse
is true, RMSEs for each structure type are also prited in LOG file.
In addition, you can set the weights for each structure type ([ structure_group_name : weights ], default: 1.0).