[Jmol-developers] [ jmol-Feature Requests-1830586 ] show boundbox on structure part

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Feature Requests item #1830586, was opened at 2007-11-12 12:21
Message generated for change (Comment added) made by hansonr
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Category: None
Group: None
Status: Open
Priority: 5
Private: No
Submitted By: Rolf Huehne (rhuehne)
Assigned to: Nobody/Anonymous (nobody)
Summary: show boundbox on structure part

Initial Comment:
The "show boundbox" command is quite useful for scripting purposes.
But there are many PDB files, especially of biological units from the PDB that contain a lot of rather uninteresting water molecules (e.g. 4otb.pdb1; in the case of a reduction compared to the asymmetric unit usually all water molecules remain in the first biological unit file) that disturb the boundbox information.

Therefore it would be very useful to be able to provide an atom expression to restrict the boundbox:

show boundbox (atom_expression)

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>Comment By: Bob Hanson (hansonr)
Date: 2007-11-12 21:50

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Fabulous idea.

version=11.3.44_dev

# new feature: boundbox {atomExpression} [on|off]
# sets the bound box around the specified atom expression
# default ON/OFF is to NOT change current setting 

# new feature: boundbox {centerExpression} {centerExpression} [on|off]
# sets the bound box to encompass the two center points

# strangely enough this allows setting the boundbox to a 2D or 1D box

# new feature: show boundbox gives two corner points and volume



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