Bsoft program

bmodsel

Usage: bmodsel [options] in1.star [in2.star...]

Selects and manipulates models and components.

Selection syntax:

#model_id
^model_type_id
@component_id
%component_type_id
#model_id@component_id
#model_id%component_type_id
^model_type_id@component_id
^model_type_id%component_type_id
wild cards allowed: .

Actions for preparation:

-allReset selection to all components before other selections.
-mergeMerge models in different files rather than concatenate.
-invertInverts selection.

Selections:

-select #Mod1@14Select models and components.
-group 3Select components with this selection flag number.
-number 24,36Select models based on the number of components.
-sets 20,1Generate sets of this size of selected components,
with a flag not to select across model boundaries.
-closed order,3Select models based on valency (valency,) or polygon order (order,).
-fullereneSelect fullerene type models.
-nonfullereneSelect non-fullerene type models.
-fom 0.25Select: FOM cutoff.
-fraction 0.6Select: FOM/FOMmax ratio cutoff.
-rank 5Select: Rank components into a number of groups.
-prune fomType of pruning: simple, fom, similar, large.
-minradius 70Distance criterion for minimal allowed distance from the origin.
-maxradius 180Distance criterion for maximal allowed distance from the origin.
-deleteDelete non-selected models and components.

Actions for finishing:

-resetReset selection to all components after other operations.

Parameters:

-verbose 7Verbose output.
-distance 12.8Distance criterion for pruning or overlap (default 10 angstrom).

Input:

-parameters param.starInput parameter file.
-overlap file.starDeselect components that overlap with this model (use with -distance).
-mask mask.pifSelect components only within the mask.

Output:

-output file.starOutput model parameter file.
-FOM histogram.psPostscript output with component FOM distributions.

Bsoft version 2.0.7-20200917 (64 bit)


Generated by bdoc.pl on Mon Oct 26 08:20:11 2020


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