<div dir="ltr"><br><div class="gmail_extra"><br><br><div class="gmail_quote">On Mon, Feb 4, 2013 at 3:41 PM, Schulz, Roland <span dir="ltr"><<a href="mailto:rschulz3@utk.edu" target="_blank">rschulz3@utk.edu</a>></span> wrote:<br>
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<div class="gmail_quote"><div class="im">On Mon, Feb 4, 2013 at 2:35 PM, Alexey Shvetsov <span dir="ltr">
<<a href="mailto:alexxy@omrb.pnpi.spb.ru" target="_blank">alexxy@omrb.pnpi.spb.ru</a>></span> wrote:<br>
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÷ ÐÉÓØÍÅ ÏÔ 4 ÆÅ×ÒÁÌÑ 2013 10:51:29 ÐÏÌØÚÏ×ÁÔÅÌØ Roland Schulz ÎÁÐÉÓÁÌ:<br>
<div>> On Mon, Feb 4, 2013 at 4:00 AM, Alexey Shvetsov</div>
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<div>š</div>
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> > 2. It may be easyer to work with atomdata if selections will not be marked<br>
> > static. E.g. sel.position(i).x()<br>
><br>
> I suppose you mean const? I think it makes sense that they are const. I<br>
> think you should make a copy of them before modifying them.<br>
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Ghmm may be there should be some kind of helper function to copy sel class?<br>
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<div>Why would you want to copy sel? I thought it would be sufficient to copy x. angle.cpp has ašcopy_pos. It might be nice to have that in Selection, e.g.:</div>
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<div>void copy_x(int first,šint last, rvec x[]) const;</div></div></div></div></div></div></div></blockquote><div><br></div><div style>Actually that suggestion is very non-std like. It combines access to the complete range of coordinates ,with the algorithm (copy), and thus is less flexible because these two things can't be combined differently.</div>
<div style>So it might be better to provide: "iterator xBegin()" and "iterator xEnd()". That would allow to copy using: "std::copy(sel.xBegin(),sel.xEnd(),out)".</div><div style>But I'm not sure we discussed how much we want to make use of iterators. Our modified version changes that mpp uses iterators and we think it got better/more flexible by doing that. I think Teemu tried to avoid them. So this is probably something we should discuss.</div>
<div style><br></div><div style>Roland</div><div style><br></div><div style>š</div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div dir="ltr"><div class="gmail_extra">
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> > For #1 may be its time to reimplement needed functions using new api.<br>
><br>
> Any help with that is greatly appreciated :-)<br>
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Well I'll reimplement some needed functions like i did in<br>
<a href="https://gerrit.gromacs.org/#/c/2108/" target="_blank">https://gerrit.gromacs.org/#/c/2108/</a></div></blockquote>
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<div>Great! But given that those functions are general they shouldn't be in thešProteinFilamentGeometry class.</div>
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<div>Roland</div>
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> > Is there a way to mark output or input files non optional with predefined<br>
> > value<br>
> > like it was possible with old api?<br>
><br>
> See defaultBasename and required<br>
><br>
> Roland<br>
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--<br>
Best Regards,<br>
Alexey 'Alexxy' Shvetsov<br>
Petersburg Nuclear Physics Institute, NRC Kurchatov Institute,<br>
Gatchina, Russia<br>
Department of Molecular and Radiation Biophysics<br>
Gentoo Team Ru<br>
Gentoo Linux Dev<br>
mailto:<a href="mailto:alexxyum@gmail.com" target="_blank">alexxyum@gmail.com</a><br>
mailto:<a href="mailto:alexxy@gentoo.org" target="_blank">alexxy@gentoo.org</a><br>
mailto:<a href="mailto:alexxy@omrb.pnpi.spb.ru" target="_blank">alexxy@omrb.pnpi.spb.ru</a></div></div>
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-- <br>
ORNL/UT Center for Molecular Biophysics <a href="http://cmb.ornl.gov" target="_blank">cmb.ornl.gov</a><br>
<a href="tel:865-241-1537" value="+18652411537" target="_blank">865-241-1537</a>, ORNL PO BOX 2008 MS6309 </div></div>
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</blockquote></div><br><br clear="all"><div><br></div>-- <br>ORNL/UT Center for Molecular Biophysics <a href="http://cmb.ornl.gov">cmb.ornl.gov</a><br>865-241-1537, ORNL PO BOX 2008 MS6309
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