aps - Calculation of Radius of Gyration from Sphere Models

Calculates the radius of gyration directly from the coordinates of a sphere model. Also produces some other summary data.

Useage:

Run using the command:

aps < INPUT_MODEL

Notes:

INPUT_MODEL is a file containing a sphere model. This file must be a four column text file (column width of 10 characters, 2 decimal places). Columns are X, Y, Z coordinates and sphere radius. With some options brktos will produce sphere model files with additional data at the bottom, this must be removed before they are used as input to aps.

Output:

Text giving summary of input file (no. spheres, model volume, etc). and the radius of gyration in Angstrom. Full output contains the following lines:

 COORDINATE READ-IN DONE : TOTAL IS  

 SEMIAXES OF RECT. PRISM    =       
 RADIUS OF GYRATION OF SINGLE RECT PRISM =  
 VOLUME OF SINGLE BOX =             
 TOTAL VOLUME OF ALL BOXES   =     

 NO OF COORDINATES =     
 SUM OF ALL X,Y,Z COORDS =     
 MEAN X,Y,Z COORDS ARE       
 RADIUS OF UNIT WEIGHT=     
 SUM OF RADII SQ      =   

 RADIUS OF GYRATION   =