Bsoft program

bpoly

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

Manipulate model polyhedral coordinate files.

Actions:

-allReset selection to all components before other selections.
-closed order,3Select based on valency (valency,) or polygon order (order,).
-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).
-viewsCalculate views for components.
-analyzeAnalyze the 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.

Parameters:

-verbose 7Verbosity of output.
-componentradius 0.5Component display radius.
-linkradius 0.5Link display radius.
-distance 212Interaction reference distance.
-linklength 150Vertex link reference length.
-Kdistance 0.1Distance interaction strength (default 0).
-Klink 0.01Link strength (default 0.1).
-Kangle 0.1Angle strength (default 0.01).
-Kpolygon 0.001Polygon regularity strength (default 0).
-Kplane 0.1Polygon planarity strength (default 0).
-Kpoint 0.1,0.02Point force strength 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 1.5.7-20090605 (64 bit)


Generated by bdoc.pl on Mon Jun 15 11:47:11 2009


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