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Next: 1.4 blen Up: 1. PDFFIT commands Previous: 1.2 alloc

1.3 bang

bang <a1>,<a2>,<a3>


This command calculates the bond angle and its standard deviation for the atoms numbered <a1>, <a2> and <a3>. The angle is measured at <a2>. Note that no periodic boundaries are applied and it might be necessary to add +-1 to the coordinates of some of the atoms to get the desired angle (-> variables).


Thomas Proffen {Billinge}
1999-07-20