Bob,
Three questions about bond selection:
1) It appears that in modelkitmode, bonds are identified by a zero based
index. This index appears to be the only data going into the bond change
script - e.g.:
assign bond [{4}] "p"
To affect the bond change, it seems that the relevant atom index numbers
are required. Is this information picked up from the molfile connection
table?
2) Is the bond index simply the position of the bond in the connection
table?
3) Cutting to the chase, is there any way that a hovered or clicked bond
can feedback the indexes of the atoms connected by that bond? I think I
asked you this question before. The answer was, if I recall, no.
I'm trying to grab the atom indexes because this would allow me to
rotate connected branches, thus simulating conformational (dihedral
angle) rotation. I do this now by a two click selection of the relevant
atoms, but a single bond hover or click picking up these atoms indexes
would be nice. The relevant bind script is
bind 'ALT-WHEEL' 'select WITHIN(BRANCH,{atomIndex = rot1}, {atomIndex =
rot2});rotateSelected {atomIndex = rot1} {atomIndex = rot2} @{_DELTAY*20};
I'd like to fill the Jmol globals rot1 and rot2 with a bond hover or
click. Technically, this should allow a simple mouse action to do a
single bond rotation without a lot of pre rotation clicking.
Otis
--
Otis Rothenberger
chemagic.com
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