Uppsala Software News @ 960429 ****************************** * MOLEMAN2 Version 0.20 ********** New LS_plane and ONo LS_plane_odl commands to calculate least- squares planes through any set of atoms. The latter command in addition generates an ODL file which displays the plane when drawn in O (use: draw filename) ! SQuence COunt command to count the number of each type of residue. SQuence EXtinction_280 guestimates the molar extinction coefficient at 280 nm. The "?" command now has an optional parameter which can be the name of any major command. For instance, to quickly see the name and syntax of only the ONo commands, type: ? ono. DELETE_molecule command to remove all atoms from memory (for this command, the first SIX characters must be typed). New AUto commands (SPink, BOnes, SSe) to auto-generate bits of poly-Ala helix and strand. The algorithm has been improved to such an extent, that use of the HELIx_generate and STRAnd_generate options in the old MOLEMAN is now strongly discouraged !!! Lots of silly bugs fixed (write END record to PDB files; include CRYST1 etc. cards for CCP4 PDB files; two missing "end" statements in X-PLOR "generate.inp" files created by the SPlit command; etc.). * CRAVE Version 0.02 ******* Setting up the scripts to do multiple-crystal form averaging with RAVE has long been a pain. CRAVE is a little jiffy which will take a very simple, keyworded input file and from that auto-generates a complete C-shell script to do N cycles of averaging over M crystal forms, each of which may contain additional NCS. * MAPMAN (not the XDL-version) Version 4.5.1 ******** The PIck PEaks/INtegrate commands now take an extra format parameter. This may be P(db) to get a PDB file, or A(more) to get a file which looks like an AMORE rotation function output file (e.g., for use with the OMAC/auto_amore.csh script). This can be used if you run lots of rotation functions with different parameters, then combine them with COMAP, and finally peak-pick them with MAPMAN (and then feed them into the translation function if <> P1). * RAVE ****** The following programs (often used in batch jobs) now echo all input in order to facilitate script debugging: COMDEM (version 1.2), COMAP (1.3), IMP (1.7), MAPFIX (1.3), MAVE (2.6), AVE (3.5), and NCS6D (1.6). * DATAMAN (not the XDL-version) Version 4.0 ********* New RInt command which is a more general version of the RSym command. It will calculate the internal Rsym (Rint) for a dataset in any Laue group. Two possible uses of this command: - if you want to check if you could have higher symmetry than you previously assumed - if you have processed your data in P1, and you want to find the highest symmetry point group in which it can be merged with reasonable statistics * MAMA Version 3.7.2 ****** Now swallows 100,000 atoms if necessary when generating a mask from a PDB file. --cd