Bsoft program

bpoly

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

Manipulate model polyhedral coordinate files.

Actions:

-centerCenter before all other operations.
-renameRename components based on the number of links.
-vertextypes 1Determine vertex types from adjacent polygons (1=3-digit, 2=6-digit).
-views localCalculate views for components. Modes: origin: current origin,
com: center-of-mass origin, map: map origin, local: neigbor plane.
-analyzeAnalyze the polyhedrons.
-anglesAnalyze the angles in polyhedrons.
-energy 112.4Calculate the energy components of models using the given reference angle.
If the angle is 0, the inner polygon angle will be used as reference.
-pentagonCalculate the pentagon adjacency.
-sphericityEstimate the spherical nature of the polyhedron.
-ellipsoidicityEstimate the ellipsoid nature of the polyhedron.
-wienerCalculate the Wiener index for each polyhedron.
-eigenDo an eigenanalysis for each polyhedron.
-coordinatesGenerate new coordinates based on spherical harmonics.
-dualCalculate the dual of a polyhedron.
-faces 5Generate a dual using only the faces of the given order.
-find 34.7Find symmetry axes with an RMSD below the given value.
-regularize 150Number of iterations for regularizing a polyhedron.

Selections:

-allReset selection to all components before other selections.
-closed order,3Select based on valency (valency,) or polygon order (order,).
-select #232@14Select models and components.

Parameters:

-verbose 7Verbosity of output.
-componentradius 0.5Component display radius.
-linkradius 0.5Link display radius.
Regularization parameters:
-distance 212Interaction reference distance.
-linklength 150Vertex link reference length.
-Kdistance 0.1Distance force constant (default 0).
-Klink 0.01Link force constant (default 0.1).
-Kpolyangle 0.1Angle force constant (default 0.01).
-Kpolygon 0.001Polygon regularity force constant (default 0).
-Kpolyplane 0.1Polygon planarity force constant (default 0).
-Kpoint 0.1,0.02Point force constant and decay (default 0,0.01).

Input:

-parameters parm.starMolecular parameter file (default atom_prop.star).

Output:

-output file.starOutput model parameter file.

Bsoft version 2.0.7-20200917 (64 bit)


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


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