Thu Dec 13 20:01:32 2001 Thomas Vosegaard * Created command fautoscale which takes two descriptors as input and scales the spectrum in desc1 optimally relative to that in desc2. Returns the scaling factor. Mon Dec 10 12:41:45 2001 Thomas Vosegaard * Updated isotopes.txt to include many more isotopes. The isotope list was courtesy of Vetel Fred. Mon Dec 3 21:53:02 2001 Thomas Vosegaard * Changed findex and fsetindex to operate on 2D datasets also. When in 2D mode, specify either one index or two indices in the order 'inp' 'ini'. Wed Nov 7 20:57:56 2001 Thomas Vosegaard * Introduced conversion to and from nmrPipe file format (specify -nmrpipe as final argument to fsave or fload). Thu Sep 27 20:02:27 2001 Thomas Vosegaard * Introduced new output format to fsave by specifying the desired format after the command. (-rmn: Grandinetti's Mac RMN program). Thu Aug 2 12:46:59 2001 Thomas Vosegaard * Added MINUIT to simpson. Go for new major release. Mon Jul 2 15:33:22 2001 Thomas Vosegaard * Fixed bug when passing a receiver-phase to the 'acq' command. Fri Jun 8 12:44:44 2001 Thomas Vosegaard * Increased hard-coded maximum limit for matrix dimension in matrix inversion subroutine to 256. Wed Jun 6 12:37:01 2001 Thomas Vosegaard * Logging of simpson server-activity may be logged to /var/log/simpson. Use --enable-serverlog as argument to the configuration script. Wed May 23 09:58:34 2001 Thomas Vosegaard * Simpson ignores output commands (puts and putmatrix) when run as server to avoid interference with socket communication. * Fixes a bug in integration of diagonal hamiltonians invoked when 'rotor_angle' is different from the magic angle. * Simplot can do pivot-style of phasing like vnmr when invoking --with-pivotphasing as argument to the configuration script (courtesy of H. Bildsøe). Tue Apr 24 11:10:30 2001 Thomas Vosegaard * Sets user id of 'simpson -server' process according to the user's username on the client machine. If the username differs on the server machine, the remote username is specified behind the hostname for each of the computers in the cluster. Example: cluster { my.computer.com username } Thu Jan 11 14:10:11 2001 Thomas Vosegaard * Corrected bug in the phase option to the 'acq' command and in simplot. Now phasing is consistent with Varian's phasing. Tue Oct 24 14:08:16 2000 Mads Bak * Version 1.0.1 released Wed Oct 18 13:35:38 2000 Mads Bak * Implemented parallel processing using the 'cluster' section of the input file. Read about remote execution in the INSTALL file. * Found a bug and changed the hamiltonoperator so second order quadrupolar coupling calculates correctly. However, it does not change any of the simulations/spectra in the SIMPSON paper. Tue Sep 26 14:25:33 2000 Mads Bak * Corrected bug that incorrectly determined the observed nucleus. Would return an error on the detect operator 'I1x+I2x' eventhough they were the same type of nucleus. * Ensures that 'filter' cannot incorrectly be stored using 'store' * Sets the offset to zero when calling 'reset' * Turns on all NMR interactions when calling 'reset' * Ensures that 'offset', 'turnon', and 'turnoff' cannot be called before a propagator is used (without calling 'reset' first) because it does not have any effect on the stored propagator. Fri Sep 15 11:13:15 2000 Mads Bak * New distribution using GNU configure * Support for calculation of average hamiltonians * Additional arguments given when calling simpson will appear in the global argv variable inside the input file. * Correction of bugs in fadd and fsub failing to operate on 2D data. * Removed dependency of Numerical Recipes software. fbc and fsmooth is removed but can hopefully be reimplemented using other algorithms. fnewnp have been reimplemented with third order polynomial interpolation. The simplex routine in fit have been implemented from a netlib source, and it works just as well as the proprietary one. Fri May 5 12:00:00 2000 Mads Bak * Version 1.0.0 released Too numerous changes from 1.0.0preX to be listed Used for the calculations in the J. Magn. Res. paper. Older input files can be converted with a script given on the homepage http://nmr.imsb.au.dk Sun Aug 1 12:00:00 1999 Mads Bak * Version 1.0.0pre6 to 9 released