2017-04-21 2:44 GMT-06:00 Christoph Scherer <[email protected]>: > I just checked again, and as far as I remember it is not a leftover from the > thermodynamic force integration, but I implemented it in terms of usind it > with csg_fmatch. It applies a smoothing function of the form y = y*cos( > pi*(x-x_switch)/(2*(x_end-x_switch)) ) to all table values between x_switch > (3rd argument when calling) and the table end and can be called with > csg_call table switch_border. I would recommend to use it at the end of the > iterative process when you have your "final" potential and want a smooth > decay to zero. You are right, you added it here: <https://github.com/votca/csg/commit/0867e81c5d11b9968156f2e4dbcf8cc915075645> Running it at the end of the iteration might be another option, but to call it from csg_call using a option in the settings.xml, a postadd or postupd wrapper needs to be added.
Javi, what did you had in mind? Christoph > > > Am Mittwoch, 12. April 2017 18:36:24 UTC+2 schrieb Christoph Junghans: >> >> 2017-04-12 8:00 GMT-06:00 Javier Ramos <[email protected]>: >> > Dear all, >> > >> > Just a short question, is it possible to call (or set-up) the script >> > table_switch_border.pl in the settings.xml file when I run csg_inverse >> > script? >> No, it is a leftover from the thermodynamic force iteration, which we >> found could be useful at some point. >> You will need to write a post update script yourself. >> See postupd_smooth.sh for an example to start from. >> >> Christoph >> > >> > Thank you >> > Javi >> > >> > -- >> > 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. -- 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.
