On Tue, Dec 8, 2015 at 10:38 AM, Rolf Huehne wrote:
>
> For selection expressions it seems to take care of most cases. (I
> couldn't test it yet because the bug fix version isn't available yet.)
>
I know, I'm getting behind. Got slowed down by other issues.
> If there would later also be multi
On Tue, Dec 8, 2015 at 10:34 AM, Rolf Huehne wrote:
> >
> > var fileNumberInfo = atomBitset.file.all.count();
> >> var fileNumberList = [];
> >>
> >> if (fileNumberInfo.type == "array") {
> >> for (var i from [1, fileNumberInfo.size]) {
> >> var fileNumber = fileNumberIn
On 12/08/2015 03:28 AM, Robert Hanson wrote:
> The problem is that these commands actually go in and change settings, not
> just the current selection. I suppose the following would do it:
>
> function displayModel(atoms, mode) {
>var a = {selected}
>select @atoms
>switch (mode) {
>
On 12/08/2015 04:59 PM, Robert Hanson wrote:
> On Tue, Dec 8, 2015 at 9:02 AM, Rolf Huehne wrote:
>
>> On 12/08/2015 02:11 PM, Angel Herráez wrote:
>>> Rolf,
>>> maybe I'm being naïve but, Couldn't you use _modelNumber to limit the
>>> action of the display command?
>>>
>> The problem here is not
On Tue, Dec 8, 2015 at 9:02 AM, Rolf Huehne wrote:
> On 12/08/2015 02:11 PM, Angel Herráez wrote:
> > Rolf,
> > maybe I'm being naïve but, Couldn't you use _modelNumber to limit the
> > action of the display command?
> >
> The problem here is not that there doesn't exist ways to build atom
> expr
On 12/08/2015 02:11 PM, Angel Herráez wrote:
> Rolf,
> maybe I'm being naïve but, Couldn't you use _modelNumber to limit the
> action of the display command?
>
The problem here is not that there doesn't exist ways to build atom
expressions that would prevent changing the display state of atoms in
if selectAllModels is set false, any simple DISPLAY command (without ADD or
REMOVE) will hide all models that are not displayed -- no observable effect
at that moment, but when you switch to them, they will be gone.
On Tue, Dec 8, 2015 at 7:11 AM, Angel Herráez wrote:
> Rolf,
> maybe I'm being n
On Tue, Dec 8, 2015 at 8:11 AM, Rolf Huehne wrote:
> >
> Q: So does this mean that internally still the atoms in non-active
> frames are selected?
>
> I think the way it works is that if the selection was made prior to
set selectAllModels FALSE
is issued, or after FRAME *, then although the sel
On 12/08/2015 01:39 AM, Robert Hanson wrote:
> Yes, that was a bug. I will get an update out tonight.
>
Bob, thanks for fixing it. I will try it when the fixed version is
available.
> By the way,
>
> set selectAllModels FALSE
>
> may not be intuitive. It does not actually change the selection; it
Rolf,
maybe I'm being naïve but, Couldn't you use _modelNumber to limit the
action of the display command?
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there may not be that many cumulenes in PubChem. I notice that their
substructure search for [C]=[C]=[C] fails because it tops out at 2,000,000
hits, but of course that is ridiculous.
On Mon, Dec 7, 2015 at 9:51 PM, CheMagic wrote:
> I understand. There are lots of technical references about MMF
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