From vonrhein@globalphasing.com Wed Dec 7 11:51:04 2005 Date: Thu, 23 Jun 2005 11:21:09 +0100 From: Clemens Vonrhein To: CCP4 group Subject: [ccp4]: MTZ2VARIOUS (OUTP SCAL) Hi there, I think there is a bug in MTZ2VARIOUS, when writing out pseudo-SCALEPACK files: in cases where - F, SIGF, DANO, SIGDANO _and_ ISYM is given - and - - ISYM=2 (i.e. F(-) was measured and F(+) wasn't) the output file will have a value for F(+) and not for F(-). It seems that the code in mtz2various.f will always output F(+) (or I(+)) and completely ignores the ISYM flag. I attach a diff that fixes it for me (and onlye the OUTP SCAL option). Also: maybe it would be good to force FSQUARED in case of OUTP SCAL and input of Fs: scalepack files are only defined with intensities and it might be easy to create scalepack files with F and then go through scalepack2mtz/truncate again ... Cheers Clemens -- *************************************************************** * Clemens Vonrhein, Ph.D. vonrhein AT GlobalPhasing DOT com * * Global Phasing Ltd. * Sheraton House, Castle Park * Cambridge CB3 0AX, UK *-------------------------------------------------------------- * BUSTER Development Group (http://www.globalphasing.com) *************************************************************** [ Part 2, Text/PLAIN 153 lines. ] [ Unable to print this part. ]