On Thu, Apr 18, 2019 at 8:01 AM Akash Banerjee <[email protected]> wrote: > > Thanks for the response. Sometimes its in the initial step, and sometimes it > occurs after a couple of iterations. I will try to use the option as > instructed. > Can you please explain how do I get an idea of the number of points to be > used with the option -inverse.post_update_options.extrapolate.points. > As of now , what I understand when you say points is the <step> option. I am > guessing lower values of steps would generate a higher number of points > between > <max> and <min>. Is this correct? <step> is the spacing between <min> and <max>. <extrapolate.points> is the number of point, starting from <min> and <max> respectively used to calculate the average slot used for the extrapolation. Something like <min>+<points>*<step>.
You can find the details here: https://github.com/votca/csg/blob/master/share/scripts/inverse/table_extrapolate.pl#L129 > > Specifically for extrapolation, I have an additional question. I use the > target RDF to set a <max> and <min>. These max and min values correspond to > the final non-zero value on each side > of the RDF. Now, to extrapolate correctly, do I increase the max value and > decrease the min value (this would broaden the sampling space for the RDF) ? > Or is extrapolation not at all connected to the <max> and <min> terms? Please > help me understand the above idea. There are connected as the extrapolation starts at <min> (and <max>). <min> and <max> basically defines the range, where IBI or some other method is performed. If you increase the range too much, you risk to reach areas with poor sampling, i.e. some iteration there is a hit, some iteration there isn't and that will screw up the update as for e.g. IBI. Christoph > > Thanks for your help! > Kind regards > Akash > > On Mon, Apr 15, 2019 at 3:33 PM Christoph Junghans <[email protected]> wrote: >> >> On Mon, Apr 15, 2019 at 10:10 AM Akash Banerjee <[email protected]> wrote: >> > >> > To add, I was earlier advised to check the extrapolation for the input >> > file. If I understand properly, the extrapolation is the max_limit value. >> > I had extended the min and max limits from 0.2 - 0.4 to 0 - 1.0. >> > This didint really help. Is there any other way to control extrapolation? >> Is it in the initial step or during the iteration? >> >> In the iteration you can tweak the number of points to average over: >> https://github.com/votca/csg/blob/master/share/scripts/inverse/postupd_extrapolate.sh#L33 >> with the inverse.post_update_options.extrapolate.points option. >> >> We could expose more options to the user if needed: >> https://github.com/votca/csg/blob/master/share/scripts/inverse/potential_extrapolate.sh#L25 >> >> Christoph >> >> > >> > On Monday, April 15, 2019 at 12:05:09 PM UTC-4, Akash Banerjee wrote: >> >> >> >> Dear Votca Developers , >> >> >> >> I just want some help to understand the following issue. >> >> >> >> No valid value found in bond_2.dpot.pure_ibi at >> >> /usr/share/votca/scripts/inverse/potential_shift.pl line 87. >> >> >> >> Please advice me on what I can do to resolve the above. >> >> >> >> Thank you for your help! >> >> >> >> Kind Regards, >> >> Akash >> > >> > -- >> > You received this message because you are subscribed to the Google Groups >> > "votca" group. >> > To unsubscribe from this group and stop receiving emails from it, send an >> > email to [email protected]. >> > To post to this group, send email to [email protected]. >> > Visit this group at https://groups.google.com/group/votca. >> > For more options, visit https://groups.google.com/d/optout. >> >> >> >> -- >> Christoph Junghans >> Web: http://www.compphys.de >> >> -- >> You received this message because you are subscribed to the Google Groups >> "votca" group. >> To unsubscribe from this group and stop receiving emails from it, send an >> email to [email protected]. >> To post to this group, send email to [email protected]. >> Visit this group at https://groups.google.com/group/votca. >> For more options, visit https://groups.google.com/d/optout. > > > > -- > akash > > -- > You received this message because you are subscribed to the Google Groups > "votca" group. > To unsubscribe from this group and stop receiving emails from it, send an > email to [email protected]. > To post to this group, send email to [email protected]. > Visit this group at https://groups.google.com/group/votca. > For more options, visit https://groups.google.com/d/optout. -- Christoph Junghans Web: http://www.compphys.de -- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. To post to this group, send email to [email protected]. Visit this group at https://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
