Changes in ANSIG since v3.2

• Important change: The calculation of the ppm coordinate for a spectrum data point has changed. It now uses the correct interpretation of the correspondence between spectral width and data point numbers in a spectrum matrix. This change has repercussions on the calculation of contours, which will be slightly but significantly different from before, and for a few other operations. It is possible to retain the old behaviour by adding the flag picket_fence_bug to the top of the spectrum description file. Old projects may need this, for consistency with already assigned crosspeaks and calculated contour files. This should not be used for new projects.
• The documentation has been converted to HTML format. The old .hlp format has been scrapped.
• The command BYE is a synonym for QUIT.
• The expnucleus specification '13C' is allowed in Azara-type parameter file when it is specified as '13CO' in the spectrum description file. ANSIG uses '13CO' in that case. Not changed in the documentation.
• An error has been fixed in the documentation for the two intrinsic AL procedures Chemical_shift (assignments and dictionary).
• The auto-assign procedure for crosspeak in spectrum has been added; command to change AL procedure; auto command in assign and in graphics menu.
• The command CROSSPEAKS AUTO added. It calls an AL procedure defined for the spectrum the crosspeak is in. Not changed in documentation.
• The command CROSSPEAKS SPLIT has been removed, as has the item 'split' in the graphics command menu.
• Added command CROSSPEAKS STRETCH for adjustment of spectra width in a spectrum dimension.
• The ESC or Q keys can now be used to stop computation of contours from the spectrum matrix when in graphics input mode.
• AL procedure Gr_escape to check if ESC or Q key has been pressed while in graphics mode.
• Program information is now output both at startup and exit.
• Added trivial distance data within residues to the dictionary file.
• Added command SET TRIVIAL to allow switching off output of intraresidue trivial distance restraints.
• Added check that spectrum matrices are entirely within the given ppm ranges for the expnuclei.
• Added check that crosspeak coordinates (accounting for aliasing) are entirely within the given ppm ranges for the expnuclei.
• Graphics pointers removed.
• Added AL intrinsic procedure Decimals.
• The conversion program 'felix2ansig' now extracts spectral width and referencing information from the FELIX file.
• Added AL intrinsic procedures Gr_mark for crosspeak and logical.
• Output of assigned chemical shifts for a sequence residue (SHOW SEQUENCE) now ignores those equivalence classes of spectra which contain no spectra that are used in the compilation of assignments (SET ASSIGNMENTS).
• The conversion program nmrpipe2ansig now allows the option '-f': existing output files will be overwritten.
• It is now possible to define which HTML viewer to use for the HELP command. A specification in the control file does this.

Internal changes since v3.2

• The sequence, residue and nucleus assignment fields for all crosspeaks are always initialized to blanks. Previously, unused fields were not initialized properly. This caused output from the CROSSPEAK EXPORT command to contain non-ASCII characters, which was inappropriate, although not really incorrect.
• Fixed bug in nmrpipe2ansig for conversion of 2D spectra.
• Fixed SPDTOT bug in processing of 'symmetry' item in the spectrum description file.
• Modified NOXPLR and NODIAN to handle switch for trivial distance restraints.
• Fixed bug which occurred when doing CROSSPEAK RECALL after having done CROSSPEAK LOAD of non-existent crosspeak file.
• Fixed bug in coordinate reading routine, which allowed coordinate files that were truncated compares to the sequence. This caused a program crash later during NOESY crosspeak distance comparisons.
• Cleanup of conversion procedures ppm to/from data point number.
• The procedure CPMCRD has been somewhat optimized, and the function CPTCRD was added to help with this.
• Fixed bug in nmrpipe2ansig for conversion of 4D spectra. This bug fix was generously provided by David Horita in Andrew Byrd's lab (Macromolecular NMR Lab, ABL-BRP/NCI-FCRDC, Bldg 538, Frederick, MD 21702 USA).
• It is no longer possible to compile ANSIG for fewer dimensions than 4. The parameters MAXPDI and MAXDIM have been merged into the single parameter MAXDIM, which may not be changed.