Dear All, I have a 3 minor questions re refmac internals:
1) does refmac use angle values directly or restrain 1-3 distances for angle restraint setup? 2) the ML coefficients FWT and DELFWT - are they the complete Fourier coefficients including the exponential, i.e. for example FWT = (2mFo-DFc)*exp(i*phwt)? (acc. to Murshudov & Cie 1997 actad 53 p246 formula(20) they are). But I cannot reconcile that with what mtz2various does when it generates maps for xtalview. It writes hkl FWT and PHWT. This makes only sense when the ML coefficents FWT are only the 2mFo-DFc part excluding exp(i*phwt), because the FT computes FWT*exp(i*PHWT)*exp(-2Pihx). I think the equal sign in (20) is confusing. 3) what happens if 2mFo-DFc < 0? Use |2mFo-DFc| and turn the phase around i.e. phwt=phic+180? Where could I find a reference for that? Thx, br ----------------------------------------------------------------- Bernhard Rupp 001 (925) 209-7429 +43 (676) 571-0536 [EMAIL PROTECTED] [EMAIL PROTECTED] http://www.ruppweb.org/ ----------------------------------------------------------------- The hard part about playing chicken is to know when to flinch -----------------------------------------------------------------
